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-773a3922/inputs/seq.fa first_line: R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/CAP-773a3922/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-773a3922/inputs/seq.fa first_line: R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/CAP-773a3922/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-773a3922/inputs/seq.fa first_line: R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/CAP-773a3922/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-773a3922/inputs/seq.fa first_line: R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/CAP-773a3922/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-773a3922/inputs/seq.fa first_line: R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/CAP-773a3922/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-773a3922/inputs/seq.fa first_line: R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/CAP-773a3922/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-773a3922/inputs/seq.fa first_line: R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/CAP-773a3922/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-773a3922/inputs/seq.fa first_line: R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/CAP-773a3922/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-773a3922/inputs/seq.fa first_line: R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/CAP-773a3922/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-773a3922/inputs/seq.fa first_line: R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/CAP-773a3922/inputs/seq.fa: 1 curr_seq: _ACUUCAGUGAGUUGUCCCACGGUCGGCGAGUCGGUGGUAG_ chainIds_rna: _A_, chainIds_protein: __ chainId: A, chainSeq: ACUUCAGUGAGUUGUCCCACGGUCGGCGAGUCGGUGGUAG RNAStructure(struct InputParam): Fraction Of One Atom Moves = 0.450000 RNAStructure(struct InputParam): Fraction Of Two Atoms Moves = 0.440000 RNAStructure(struct InputParam): Fraction Of Fragment Moves = 0.010000 RNAStructure(struct InputParam): Fraction Of Nitrogen Atom Moves = 0.100000 RNAStructure(struct InputParam): Fraction Of Rigid Rotation Moves = 0.000000 RNAStructure(struct InputParam): Fraction Of Rigid Translation Moves = 0.000000 RNA chains: chain A contains 40 nucleotides loading histrogram: ./data/rna/dist_PC.data.new_hist assigned_name: dist_PC.data.new_hist DONE loading histrogram: ./data/rna/dist_CP.data.new_hist assigned_name: dist_CP.data.new_hist DONE loading histrogram: ./data/rna/angle_PCP.data.new_hist assigned_name: angle_PCP.data.new_hist DONE loading histrogram: ./data/rna/angle_CPC.data.new_hist assigned_name: angle_CPC.data.new_hist DONE loading histrogram: ./data/rna/eta_theta.data.new_hist assigned_name: eta_theta.data.new_hist DONE reweighting term eta_theta by 0.400000, default value scaling: histogram eta_theta.data.new_hist was multiplied by 0.400000 eta-theta term was reweighted by factor 0.400000 provided by the user reading conformers file: ./data/rna/A_conformers n_lines: 4766 16 15 69 34 27 46 26 156 83 35 93 127 1269 89 50 187 157 1927 88 75 51 22 67 25 32 DONE reading conformers file: ./data/rna/C_conformers n_lines: 5164 7 8 61 17 4 14 12 143 49 12 23 140 2110 21 24 88 101 2101 19 36 25 21 108 8 12 DONE reading conformers file: ./data/rna/G_conformers n_lines: 6375 11 7 79 21 50 20 17 175 54 39 42 102 2774 90 34 61 94 2314 71 100 20 22 142 15 21 DONE reading conformers file: ./data/rna/U_conformers n_lines: 3617 6 6 43 33 24 20 20 131 50 28 30 58 1412 30 24 64 82 1197 31 32 71 36 132 13 44 DONE loading histrogram: ./data/rna/AA3.hist assigned_name: AA3.hist DONE loading histrogram: ./data/rna/AC3.hist assigned_name: AC3.hist DONE loading histrogram: ./data/rna/AG3.hist assigned_name: AG3.hist DONE loading histrogram: ./data/rna/AU3.hist assigned_name: AU3.hist DONE loading histrogram: ./data/rna/CA3.hist assigned_name: CA3.hist DONE loading histrogram: ./data/rna/CC3.hist assigned_name: CC3.hist DONE loading histrogram: ./data/rna/CG3.hist assigned_name: CG3.hist DONE loading histrogram: ./data/rna/CU3.hist assigned_name: CU3.hist DONE loading histrogram: ./data/rna/GA3.hist assigned_name: GA3.hist DONE loading histrogram: ./data/rna/GC3.hist assigned_name: GC3.hist DONE loading histrogram: ./data/rna/GG3.hist assigned_name: GG3.hist DONE loading histrogram: ./data/rna/GU3.hist assigned_name: GU3.hist DONE loading histrogram: ./data/rna/UA3.hist assigned_name: UA3.hist DONE loading histrogram: ./data/rna/UC3.hist assigned_name: UC3.hist DONE loading histrogram: ./data/rna/UG3.hist assigned_name: UG3.hist DONE loading histrogram: ./data/rna/UU3.hist assigned_name: UU3.hist DONE loading histrogram: ./data/rna/AU3_WW-repulsive.hist assigned_name: AU3_WW-repulsive.hist DONE scaling: histogram AU3_WW-repulsive.hist was multiplied by -1.000000 loading histrogram: ./data/rna/CG3_WW-repulsive.hist assigned_name: CG3_WW-repulsive.hist DONE scaling: histogram CG3_WW-repulsive.hist was multiplied by -1.000000 loading histrogram: ./data/rna/GC3_WW-repulsive.hist assigned_name: GC3_WW-repulsive.hist DONE scaling: histogram GC3_WW-repulsive.hist was multiplied by -1.000000 loading histrogram: ./data/rna/GU3_WW-repulsive.hist assigned_name: GU3_WW-repulsive.hist DONE scaling: histogram GU3_WW-repulsive.hist was multiplied by -1.000000 loading histrogram: ./data/rna/UA3_WW-repulsive.hist assigned_name: UA3_WW-repulsive.hist DONE scaling: histogram UA3_WW-repulsive.hist was multiplied by -1.000000 loading histrogram: ./data/rna/UG3_WW-repulsive.hist assigned_name: UG3_WW-repulsive.hist DONE scaling: histogram UG3_WW-repulsive.hist was multiplied by -1.000000 loading histrogram: ./data/rna/A-C4_3.hist assigned_name: A-C4_3.hist DONE loading histrogram: ./data/rna/C-C4_3.hist assigned_name: C-C4_3.hist DONE loading histrogram: ./data/rna/G-C4_3.hist assigned_name: G-C4_3.hist DONE loading histrogram: ./data/rna/U-C4_3.hist assigned_name: U-C4_3.hist DONE loading histrogram: ./data/rna/A-P_3.hist assigned_name: A-P_3.hist DONE loading histrogram: ./data/rna/C-P_3.hist assigned_name: C-P_3.hist DONE loading histrogram: ./data/rna/G-P_3.hist assigned_name: G-P_3.hist DONE loading histrogram: ./data/rna/U-P_3.hist assigned_name: U-P_3.hist DONE loading histrogram: ./data/rna/A_3_exvol.hist assigned_name: A_3_exvol.hist DONE scaling: histogram A_3_exvol.hist was multiplied by 0.100000 loading histrogram: ./data/rna/C_3_exvol.hist assigned_name: C_3_exvol.hist DONE scaling: histogram C_3_exvol.hist was multiplied by 0.100000 loading histrogram: ./data/rna/G_3_exvol.hist assigned_name: G_3_exvol.hist DONE scaling: histogram G_3_exvol.hist was multiplied by 0.100000 loading histrogram: ./data/rna/U_3_exvol.hist assigned_name: U_3_exvol.hist DONE scaling: histogram U_3_exvol.hist was multiplied by 0.100000 x_protein_frc: 0.000 x_rna_frc: 1.000 int EntireStructure::calcNumberOfAtoms(): numberOfAtoms: 205 n_atoms_counter: 205 Fraction Of RNA Moves = 1.000000 Fraction Of Protein Moves = 0.000000 RNAStructure::secondStrcWeight = 1.000000 chain: 1: _...(((.(((.(((((........))))).))).)))..._ nucl1: 15, chain1: 0, <---> nucl2: 24, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 15, chainIndex_2: 0, nuclIndex_2: 24 nucl1: 14, chain1: 0, <---> nucl2: 25, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 14, chainIndex_2: 0, nuclIndex_2: 25 nucl1: 13, chain1: 0, <---> nucl2: 26, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 13, chainIndex_2: 0, nuclIndex_2: 26 nucl1: 12, chain1: 0, <---> nucl2: 27, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 12, chainIndex_2: 0, nuclIndex_2: 27 nucl1: 11, chain1: 0, <---> nucl2: 28, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 11, chainIndex_2: 0, nuclIndex_2: 28 nucl1: 9, chain1: 0, <---> nucl2: 30, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 9, chainIndex_2: 0, nuclIndex_2: 30 nucl1: 8, chain1: 0, <---> nucl2: 31, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 8, chainIndex_2: 0, nuclIndex_2: 31 nucl1: 7, chain1: 0, <---> nucl2: 32, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 7, chainIndex_2: 0, nuclIndex_2: 32 nucl1: 5, chain1: 0, <---> nucl2: 34, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 5, chainIndex_2: 0, nuclIndex_2: 34 nucl1: 4, chain1: 0, <---> nucl2: 35, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 4, chainIndex_2: 0, nuclIndex_2: 35 nucl1: 3, chain1: 0, <---> nucl2: 36, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 3, chainIndex_2: 0, nuclIndex_2: 36 RNAStructure::tertiaryStrcWeight = 1.000000 EntireStructure::rnaStruct limitingSphereRadius : 40.000000 DONE before calcCenterOfMass(); after calcCenterOfMass(); before calcTotalEnergy(); after calcTotalEnergy(); after entireStruct->initialize(input) leaving: void SimulatedAnnealing::chooseTypeOfChain(struct InputParam input) number of iterations = 8000000 trajectory write in every 16000 iterations after each trajectory write attempt of changing replicas will be done replica Temperature = 1.350 successfully initiated .calculating program compiled for parallel execution of replicas in Replica Exchange MC method program can utilize maximum as many CPU cores as replicas, in this case: 10 ================================== temp. level: 1, replica: 1 ===================================== Write number: 1 Temperature: 0.900000 Total energy: 307.616016 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: 307.616016 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -162.215099 (E_RNA) where: Base-Base interactions energy: -6.170 where: short stacking energy: -6.170 Base-Backbone interact. energy: -0.000 local terms energy: -156.045542 where: bonds (distance) C4'-P energy: -38.863 bonds (distance) P-C4' energy: -36.681 flat angles C4'-P-C4' energy: -29.369 flat angles P-C4'-P energy: -33.595 tors. eta vs tors. theta energy: -17.538 Dist. restrs. and SS energy: 469.831 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 1 Temperature: 0.950000 Total energy: 307.616016 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: 307.616016 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -162.215099 (E_RNA) where: Base-Base interactions energy: -6.170 where: short stacking energy: -6.170 Base-Backbone interact. energy: -0.000 local terms energy: -156.045542 where: bonds (distance) C4'-P energy: -38.863 bonds (distance) P-C4' energy: -36.681 flat angles C4'-P-C4' energy: -29.369 flat angles P-C4'-P energy: -33.595 tors. eta vs tors. theta energy: -17.538 Dist. restrs. and SS energy: 469.831 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 1 Temperature: 1.000000 Total energy: 307.616016 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: 307.616016 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -162.215099 (E_RNA) where: Base-Base interactions energy: -6.170 where: short stacking energy: -6.170 Base-Backbone interact. energy: -0.000 local terms energy: -156.045542 where: bonds (distance) C4'-P energy: -38.863 bonds (distance) P-C4' energy: -36.681 flat angles C4'-P-C4' energy: -29.369 flat angles P-C4'-P energy: -33.595 tors. eta vs tors. theta energy: -17.538 Dist. restrs. and SS energy: 469.831 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 1 Temperature: 1.050000 Total energy: 307.616016 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: 307.616016 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -162.215099 (E_RNA) where: Base-Base interactions energy: -6.170 where: short stacking energy: -6.170 Base-Backbone interact. energy: -0.000 local terms energy: -156.045542 where: bonds (distance) C4'-P energy: -38.863 bonds (distance) P-C4' energy: -36.681 flat angles C4'-P-C4' energy: -29.369 flat angles P-C4'-P energy: -33.595 tors. eta vs tors. theta energy: -17.538 Dist. restrs. and SS energy: 469.831 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 1 Temperature: 1.100000 Total energy: 307.616016 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: 307.616016 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -162.215099 (E_RNA) where: Base-Base interactions energy: -6.170 where: short stacking energy: -6.170 Base-Backbone interact. energy: -0.000 local terms energy: -156.045542 where: bonds (distance) C4'-P energy: -38.863 bonds (distance) P-C4' energy: -36.681 flat angles C4'-P-C4' energy: -29.369 flat angles P-C4'-P energy: -33.595 tors. eta vs tors. theta energy: -17.538 Dist. restrs. and SS energy: 469.831 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 1 Temperature: 1.150000 Total energy: 307.616016 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: 307.616016 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -162.215099 (E_RNA) where: Base-Base interactions energy: -6.170 where: short stacking energy: -6.170 Base-Backbone interact. energy: -0.000 local terms energy: -156.045542 where: bonds (distance) C4'-P energy: -38.863 bonds (distance) P-C4' energy: -36.681 flat angles C4'-P-C4' energy: -29.369 flat angles P-C4'-P energy: -33.595 tors. eta vs tors. theta energy: -17.538 Dist. restrs. and SS energy: 469.831 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 1 Temperature: 1.200000 Total energy: 307.616016 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: 307.616016 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -162.215099 (E_RNA) where: Base-Base interactions energy: -6.170 where: short stacking energy: -6.170 Base-Backbone interact. energy: -0.000 local terms energy: -156.045542 where: bonds (distance) C4'-P energy: -38.863 bonds (distance) P-C4' energy: -36.681 flat angles C4'-P-C4' energy: -29.369 flat angles P-C4'-P energy: -33.595 tors. eta vs tors. theta energy: -17.538 Dist. restrs. and SS energy: 469.831 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 1 Temperature: 1.250000 Total energy: 307.616016 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: 307.616016 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -162.215099 (E_RNA) where: Base-Base interactions energy: -6.170 where: short stacking energy: -6.170 Base-Backbone interact. energy: -0.000 local terms energy: -156.045542 where: bonds (distance) C4'-P energy: -38.863 bonds (distance) P-C4' energy: -36.681 flat angles C4'-P-C4' energy: -29.369 flat angles P-C4'-P energy: -33.595 tors. eta vs tors. theta energy: -17.538 Dist. restrs. and SS energy: 469.831 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 1 Temperature: 1.300000 Total energy: 307.616016 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: 307.616016 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -162.215099 (E_RNA) where: Base-Base interactions energy: -6.170 where: short stacking energy: -6.170 Base-Backbone interact. energy: -0.000 local terms energy: -156.045542 where: bonds (distance) C4'-P energy: -38.863 bonds (distance) P-C4' energy: -36.681 flat angles C4'-P-C4' energy: -29.369 flat angles P-C4'-P energy: -33.595 tors. eta vs tors. theta energy: -17.538 Dist. restrs. and SS energy: 469.831 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 1 Temperature: 1.350000 Total energy: 307.616016 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: 307.616016 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -162.215099 (E_RNA) where: Base-Base interactions energy: -6.170 where: short stacking energy: -6.170 Base-Backbone interact. energy: -0.000 local terms energy: -156.045542 where: bonds (distance) C4'-P energy: -38.863 bonds (distance) P-C4' energy: -36.681 flat angles C4'-P-C4' energy: -29.369 flat angles P-C4'-P energy: -33.595 tors. eta vs tors. theta energy: -17.538 Dist. restrs. and SS energy: 469.831 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 2 Temperature: 0.900000 Total energy: -378.404522 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -378.404522 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -383.315156 (E_RNA) where: Base-Base interactions energy: -255.361 where: short stacking energy: -119.414 Base-Backbone interact. energy: -1.077 local terms energy: -126.877698 where: bonds (distance) C4'-P energy: -23.336 bonds (distance) P-C4' energy: -25.955 flat angles C4'-P-C4' energy: -27.462 flat angles P-C4'-P energy: -17.406 tors. eta vs tors. theta energy: -32.717 Dist. restrs. and SS energy: 4.911 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 2 Temperature: 0.950000 Total energy: -316.262704 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -316.262704 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -330.113128 (E_RNA) where: Base-Base interactions energy: -208.755 where: short stacking energy: -91.499 Base-Backbone interact. energy: -0.460 local terms energy: -120.898612 where: bonds (distance) C4'-P energy: -28.579 bonds (distance) P-C4' energy: -27.913 flat angles C4'-P-C4' energy: -28.978 flat angles P-C4'-P energy: -16.252 tors. eta vs tors. theta energy: -19.176 Dist. restrs. and SS energy: 13.850 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 2 Temperature: 1.000000 Total energy: -261.771656 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -261.771656 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -281.923626 (E_RNA) where: Base-Base interactions energy: -166.673 where: short stacking energy: -90.878 Base-Backbone interact. energy: -1.018 local terms energy: -114.232355 where: bonds (distance) C4'-P energy: -28.319 bonds (distance) P-C4' energy: -24.749 flat angles C4'-P-C4' energy: -20.622 flat angles P-C4'-P energy: -19.633 tors. eta vs tors. theta energy: -20.910 Dist. restrs. and SS energy: 20.152 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 2 Temperature: 1.050000 Total energy: -346.757742 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -346.757742 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -347.068858 (E_RNA) where: Base-Base interactions energy: -231.102 where: short stacking energy: -94.878 Base-Backbone interact. energy: -0.704 local terms energy: -115.262513 where: bonds (distance) C4'-P energy: -23.215 bonds (distance) P-C4' energy: -23.049 flat angles C4'-P-C4' energy: -29.804 flat angles P-C4'-P energy: -14.268 tors. eta vs tors. theta energy: -24.927 Dist. restrs. and SS energy: 0.311 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 2 Temperature: 1.100000 Total energy: -258.288416 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -258.288416 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -261.317609 (E_RNA) where: Base-Base interactions energy: -170.999 where: short stacking energy: -73.271 Base-Backbone interact. energy: 0.113 local terms energy: -90.431039 where: bonds (distance) C4'-P energy: -27.313 bonds (distance) P-C4' energy: -23.159 flat angles C4'-P-C4' energy: -15.609 flat angles P-C4'-P energy: -10.343 tors. eta vs tors. theta energy: -14.006 Dist. restrs. and SS energy: 3.029 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 2 Temperature: 1.150000 Total energy: -314.238885 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -314.238885 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -317.762220 (E_RNA) where: Base-Base interactions energy: -224.305 where: short stacking energy: -90.837 Base-Backbone interact. energy: 0.146 local terms energy: -93.603912 where: bonds (distance) C4'-P energy: -25.273 bonds (distance) P-C4' energy: -15.771 flat angles C4'-P-C4' energy: -18.155 flat angles P-C4'-P energy: -17.375 tors. eta vs tors. theta energy: -17.030 Dist. restrs. and SS energy: 3.523 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 2 Temperature: 1.200000 Total energy: -286.872446 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -286.872446 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -291.446599 (E_RNA) where: Base-Base interactions energy: -190.233 where: short stacking energy: -85.273 Base-Backbone interact. energy: -0.056 local terms energy: -101.157142 where: bonds (distance) C4'-P energy: -24.325 bonds (distance) P-C4' energy: -18.480 flat angles C4'-P-C4' energy: -18.236 flat angles P-C4'-P energy: -20.987 tors. eta vs tors. theta energy: -19.129 Dist. restrs. and SS energy: 4.574 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 2 Temperature: 1.250000 Total energy: -216.242638 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -216.242638 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -222.740202 (E_RNA) where: Base-Base interactions energy: -139.157 where: short stacking energy: -59.794 Base-Backbone interact. energy: -0.174 local terms energy: -83.409883 where: bonds (distance) C4'-P energy: -13.884 bonds (distance) P-C4' energy: -22.566 flat angles C4'-P-C4' energy: -23.646 flat angles P-C4'-P energy: -10.259 tors. eta vs tors. theta energy: -13.055 Dist. restrs. and SS energy: 6.498 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 2 Temperature: 1.300000 Total energy: -201.619280 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -201.619280 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -212.283615 (E_RNA) where: Base-Base interactions energy: -125.298 where: short stacking energy: -68.160 Base-Backbone interact. energy: 0.299 local terms energy: -87.284299 where: bonds (distance) C4'-P energy: -22.734 bonds (distance) P-C4' energy: -21.241 flat angles C4'-P-C4' energy: -20.782 flat angles P-C4'-P energy: -12.636 tors. eta vs tors. theta energy: -9.892 Dist. restrs. and SS energy: 10.664 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 2 Temperature: 1.350000 Total energy: -220.165027 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -220.165027 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -230.809542 (E_RNA) where: Base-Base interactions energy: -136.069 where: short stacking energy: -63.287 Base-Backbone interact. energy: 1.182 local terms energy: -95.922297 where: bonds (distance) C4'-P energy: -16.493 bonds (distance) P-C4' energy: -20.044 flat angles C4'-P-C4' energy: -25.175 flat angles P-C4'-P energy: -19.712 tors. eta vs tors. theta energy: -14.497 Dist. restrs. and SS energy: 10.645 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 3 Temperature: 0.900000 Total energy: -425.973255 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -425.973255 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -430.389504 (E_RNA) where: Base-Base interactions energy: -287.163 where: short stacking energy: -123.162 Base-Backbone interact. energy: -0.146 local terms energy: -143.079857 where: bonds (distance) C4'-P energy: -27.040 bonds (distance) P-C4' energy: -29.722 flat angles C4'-P-C4' energy: -31.217 flat angles P-C4'-P energy: -23.413 tors. eta vs tors. theta energy: -31.688 Dist. restrs. and SS energy: 4.416 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 3 Temperature: 0.950000 Total energy: -368.936516 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -368.936516 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -374.178825 (E_RNA) where: Base-Base interactions energy: -249.099 where: short stacking energy: -100.234 Base-Backbone interact. energy: -0.156 local terms energy: -124.923687 where: bonds (distance) C4'-P energy: -28.638 bonds (distance) P-C4' energy: -30.016 flat angles C4'-P-C4' energy: -25.971 flat angles P-C4'-P energy: -19.564 tors. eta vs tors. theta energy: -20.735 Dist. restrs. and SS energy: 5.242 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 3 Temperature: 1.000000 Total energy: -298.644993 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -298.644993 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -303.164843 (E_RNA) where: Base-Base interactions energy: -193.245 where: short stacking energy: -85.393 Base-Backbone interact. energy: 0.795 local terms energy: -110.714150 where: bonds (distance) C4'-P energy: -21.385 bonds (distance) P-C4' energy: -27.346 flat angles C4'-P-C4' energy: -27.760 flat angles P-C4'-P energy: -17.322 tors. eta vs tors. theta energy: -16.902 Dist. restrs. and SS energy: 4.520 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 3 Temperature: 1.050000 Total energy: -353.769595 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -353.769595 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -361.594654 (E_RNA) where: Base-Base interactions energy: -242.027 where: short stacking energy: -97.709 Base-Backbone interact. energy: -0.624 local terms energy: -118.943500 where: bonds (distance) C4'-P energy: -28.265 bonds (distance) P-C4' energy: -29.196 flat angles C4'-P-C4' energy: -23.116 flat angles P-C4'-P energy: -17.377 tors. eta vs tors. theta energy: -20.989 Dist. restrs. and SS energy: 7.825 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 3 Temperature: 1.100000 Total energy: -272.368959 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -272.368959 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -276.457485 (E_RNA) where: Base-Base interactions energy: -164.231 where: short stacking energy: -71.275 Base-Backbone interact. energy: -0.259 local terms energy: -111.967371 where: bonds (distance) C4'-P energy: -16.590 bonds (distance) P-C4' energy: -32.158 flat angles C4'-P-C4' energy: -28.921 flat angles P-C4'-P energy: -17.272 tors. eta vs tors. theta energy: -17.027 Dist. restrs. and SS energy: 4.089 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 3 Temperature: 1.150000 Total energy: -315.946550 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -315.946550 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -318.798696 (E_RNA) where: Base-Base interactions energy: -215.690 where: short stacking energy: -96.967 Base-Backbone interact. energy: -0.175 local terms energy: -102.933780 where: bonds (distance) C4'-P energy: -20.191 bonds (distance) P-C4' energy: -22.092 flat angles C4'-P-C4' energy: -24.762 flat angles P-C4'-P energy: -11.963 tors. eta vs tors. theta energy: -23.926 Dist. restrs. and SS energy: 2.852 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 3 Temperature: 1.200000 Total energy: -377.254745 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -377.254745 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -377.479448 (E_RNA) where: Base-Base interactions energy: -259.676 where: short stacking energy: -120.309 Base-Backbone interact. energy: -0.914 local terms energy: -116.889029 where: bonds (distance) C4'-P energy: -22.335 bonds (distance) P-C4' energy: -21.601 flat angles C4'-P-C4' energy: -27.405 flat angles P-C4'-P energy: -15.988 tors. eta vs tors. theta energy: -29.560 Dist. restrs. and SS energy: 0.225 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 3 Temperature: 1.250000 Total energy: -309.840657 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -309.840657 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -314.603235 (E_RNA) where: Base-Base interactions energy: -205.711 where: short stacking energy: -102.320 Base-Backbone interact. energy: -1.234 local terms energy: -107.658991 where: bonds (distance) C4'-P energy: -24.685 bonds (distance) P-C4' energy: -19.968 flat angles C4'-P-C4' energy: -22.017 flat angles P-C4'-P energy: -14.101 tors. eta vs tors. theta energy: -26.888 Dist. restrs. and SS energy: 4.763 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 3 Temperature: 1.300000 Total energy: -277.720407 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -277.720407 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -278.505176 (E_RNA) where: Base-Base interactions energy: -176.919 where: short stacking energy: -64.637 Base-Backbone interact. energy: -0.091 local terms energy: -101.494488 where: bonds (distance) C4'-P energy: -23.978 bonds (distance) P-C4' energy: -19.047 flat angles C4'-P-C4' energy: -22.557 flat angles P-C4'-P energy: -17.688 tors. eta vs tors. theta energy: -18.224 Dist. restrs. and SS energy: 0.785 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 3 Temperature: 1.350000 Total energy: -270.338394 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -270.338394 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -271.003868 (E_RNA) where: Base-Base interactions energy: -175.183 where: short stacking energy: -76.147 Base-Backbone interact. energy: -0.336 local terms energy: -95.485610 where: bonds (distance) C4'-P energy: -18.015 bonds (distance) P-C4' energy: -26.577 flat angles C4'-P-C4' energy: -13.325 flat angles P-C4'-P energy: -18.054 tors. eta vs tors. theta energy: -19.514 Dist. restrs. and SS energy: 0.665 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 4 Temperature: 0.900000 Total energy: -426.174153 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -426.174153 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -429.593024 (E_RNA) where: Base-Base interactions energy: -287.313 where: short stacking energy: -125.539 Base-Backbone interact. energy: 0.418 local terms energy: -142.697759 where: bonds (distance) C4'-P energy: -26.543 bonds (distance) P-C4' energy: -29.201 flat angles C4'-P-C4' energy: -26.683 flat angles P-C4'-P energy: -24.291 tors. eta vs tors. theta energy: -35.980 Dist. restrs. and SS energy: 3.419 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 4 Temperature: 0.950000 Total energy: -387.639934 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -387.639934 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -394.001585 (E_RNA) where: Base-Base interactions energy: -269.514 where: short stacking energy: -109.793 Base-Backbone interact. energy: -0.462 local terms energy: -124.026333 where: bonds (distance) C4'-P energy: -18.570 bonds (distance) P-C4' energy: -29.910 flat angles C4'-P-C4' energy: -25.576 flat angles P-C4'-P energy: -24.246 tors. eta vs tors. theta energy: -25.725 Dist. restrs. and SS energy: 6.362 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 4 Temperature: 1.000000 Total energy: -385.178791 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -385.178791 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -386.854387 (E_RNA) where: Base-Base interactions energy: -256.631 where: short stacking energy: -114.800 Base-Backbone interact. energy: -0.512 local terms energy: -129.710988 where: bonds (distance) C4'-P energy: -23.069 bonds (distance) P-C4' energy: -28.445 flat angles C4'-P-C4' energy: -25.050 flat angles P-C4'-P energy: -20.733 tors. eta vs tors. theta energy: -32.413 Dist. restrs. and SS energy: 1.676 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 4 Temperature: 1.050000 Total energy: -296.678106 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -296.678106 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -303.267527 (E_RNA) where: Base-Base interactions energy: -200.841 where: short stacking energy: -81.648 Base-Backbone interact. energy: 2.059 local terms energy: -104.484619 where: bonds (distance) C4'-P energy: -20.905 bonds (distance) P-C4' energy: -25.673 flat angles C4'-P-C4' energy: -22.549 flat angles P-C4'-P energy: -21.667 tors. eta vs tors. theta energy: -13.690 Dist. restrs. and SS energy: 6.589 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 4 Temperature: 1.100000 Total energy: -334.982577 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -334.982577 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -336.361279 (E_RNA) where: Base-Base interactions energy: -217.965 where: short stacking energy: -106.422 Base-Backbone interact. energy: -1.180 local terms energy: -117.215842 where: bonds (distance) C4'-P energy: -21.720 bonds (distance) P-C4' energy: -22.316 flat angles C4'-P-C4' energy: -27.303 flat angles P-C4'-P energy: -17.920 tors. eta vs tors. theta energy: -27.957 Dist. restrs. and SS energy: 1.379 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 4 Temperature: 1.150000 Total energy: -306.051905 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -306.051905 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -310.882342 (E_RNA) where: Base-Base interactions energy: -198.635 where: short stacking energy: -98.535 Base-Backbone interact. energy: -0.262 local terms energy: -111.984776 where: bonds (distance) C4'-P energy: -20.736 bonds (distance) P-C4' energy: -26.499 flat angles C4'-P-C4' energy: -20.412 flat angles P-C4'-P energy: -19.788 tors. eta vs tors. theta energy: -24.550 Dist. restrs. and SS energy: 4.830 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 4 Temperature: 1.200000 Total energy: -353.210782 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -353.210782 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -356.604372 (E_RNA) where: Base-Base interactions energy: -237.170 where: short stacking energy: -109.471 Base-Backbone interact. energy: 0.123 local terms energy: -119.557698 where: bonds (distance) C4'-P energy: -16.285 bonds (distance) P-C4' energy: -25.154 flat angles C4'-P-C4' energy: -29.601 flat angles P-C4'-P energy: -17.241 tors. eta vs tors. theta energy: -31.277 Dist. restrs. and SS energy: 3.394 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 4 Temperature: 1.250000 Total energy: -392.768628 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -392.768628 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -393.202661 (E_RNA) where: Base-Base interactions energy: -264.335 where: short stacking energy: -122.743 Base-Backbone interact. energy: -0.203 local terms energy: -128.665165 where: bonds (distance) C4'-P energy: -16.625 bonds (distance) P-C4' energy: -28.342 flat angles C4'-P-C4' energy: -32.110 flat angles P-C4'-P energy: -15.593 tors. eta vs tors. theta energy: -35.995 Dist. restrs. and SS energy: 0.434 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 4 Temperature: 1.300000 Total energy: -353.759484 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -353.759484 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -354.129610 (E_RNA) where: Base-Base interactions energy: -238.848 where: short stacking energy: -104.719 Base-Backbone interact. energy: -1.314 local terms energy: -113.967692 where: bonds (distance) C4'-P energy: -22.400 bonds (distance) P-C4' energy: -26.055 flat angles C4'-P-C4' energy: -22.194 flat angles P-C4'-P energy: -17.288 tors. eta vs tors. theta energy: -26.032 Dist. restrs. and SS energy: 0.370 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 4 Temperature: 1.350000 Total energy: -315.552818 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -315.552818 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -316.079892 (E_RNA) where: Base-Base interactions energy: -212.781 where: short stacking energy: -95.023 Base-Backbone interact. energy: 0.794 local terms energy: -104.092667 where: bonds (distance) C4'-P energy: -23.622 bonds (distance) P-C4' energy: -21.266 flat angles C4'-P-C4' energy: -25.227 flat angles P-C4'-P energy: -7.016 tors. eta vs tors. theta energy: -26.962 Dist. restrs. and SS energy: 0.527 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 5 Temperature: 0.900000 Total energy: -439.402892 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -439.402892 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -443.477823 (E_RNA) where: Base-Base interactions energy: -295.599 where: short stacking energy: -137.716 Base-Backbone interact. energy: -0.828 local terms energy: -147.050594 where: bonds (distance) C4'-P energy: -27.832 bonds (distance) P-C4' energy: -31.467 flat angles C4'-P-C4' energy: -32.238 flat angles P-C4'-P energy: -20.407 tors. eta vs tors. theta energy: -35.107 Dist. restrs. and SS energy: 4.075 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 5 Temperature: 0.950000 Total energy: -425.627475 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -425.627475 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -429.091441 (E_RNA) where: Base-Base interactions energy: -295.242 where: short stacking energy: -133.861 Base-Backbone interact. energy: -0.005 local terms energy: -133.843876 where: bonds (distance) C4'-P energy: -20.525 bonds (distance) P-C4' energy: -28.898 flat angles C4'-P-C4' energy: -31.279 flat angles P-C4'-P energy: -16.406 tors. eta vs tors. theta energy: -36.735 Dist. restrs. and SS energy: 3.464 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 5 Temperature: 1.000000 Total energy: -371.474451 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -371.474451 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -376.605625 (E_RNA) where: Base-Base interactions energy: -259.489 where: short stacking energy: -107.000 Base-Backbone interact. energy: 0.667 local terms energy: -117.783492 where: bonds (distance) C4'-P energy: -28.203 bonds (distance) P-C4' energy: -20.226 flat angles C4'-P-C4' energy: -28.243 flat angles P-C4'-P energy: -20.290 tors. eta vs tors. theta energy: -20.821 Dist. restrs. and SS energy: 5.131 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 5 Temperature: 1.050000 Total energy: -426.736613 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -426.736613 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -428.200927 (E_RNA) where: Base-Base interactions energy: -286.680 where: short stacking energy: -130.420 Base-Backbone interact. energy: -0.008 local terms energy: -141.512586 where: bonds (distance) C4'-P energy: -21.646 bonds (distance) P-C4' energy: -29.474 flat angles C4'-P-C4' energy: -30.689 flat angles P-C4'-P energy: -19.709 tors. eta vs tors. theta energy: -39.994 Dist. restrs. and SS energy: 1.464 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 5 Temperature: 1.100000 Total energy: -312.741697 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -312.741697 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -318.004144 (E_RNA) where: Base-Base interactions energy: -205.550 where: short stacking energy: -77.098 Base-Backbone interact. energy: -0.743 local terms energy: -111.711442 where: bonds (distance) C4'-P energy: -28.340 bonds (distance) P-C4' energy: -18.950 flat angles C4'-P-C4' energy: -27.869 flat angles P-C4'-P energy: -17.138 tors. eta vs tors. theta energy: -19.414 Dist. restrs. and SS energy: 5.262 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 5 Temperature: 1.150000 Total energy: -383.334673 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -383.334673 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -384.671741 (E_RNA) where: Base-Base interactions energy: -268.388 where: short stacking energy: -127.113 Base-Backbone interact. energy: -0.282 local terms energy: -116.001207 where: bonds (distance) C4'-P energy: -24.740 bonds (distance) P-C4' energy: -22.750 flat angles C4'-P-C4' energy: -23.373 flat angles P-C4'-P energy: -10.108 tors. eta vs tors. theta energy: -35.030 Dist. restrs. and SS energy: 1.337 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 5 Temperature: 1.200000 Total energy: -296.414348 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -296.414348 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -298.058933 (E_RNA) where: Base-Base interactions energy: -194.247 where: short stacking energy: -95.107 Base-Backbone interact. energy: -0.503 local terms energy: -103.308595 where: bonds (distance) C4'-P energy: -20.237 bonds (distance) P-C4' energy: -19.796 flat angles C4'-P-C4' energy: -23.328 flat angles P-C4'-P energy: -15.629 tors. eta vs tors. theta energy: -24.318 Dist. restrs. and SS energy: 1.645 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 5 Temperature: 1.250000 Total energy: -366.604178 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -366.604178 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -366.863103 (E_RNA) where: Base-Base interactions energy: -238.878 where: short stacking energy: -108.842 Base-Backbone interact. energy: -0.173 local terms energy: -127.812361 where: bonds (distance) C4'-P energy: -24.172 bonds (distance) P-C4' energy: -24.314 flat angles C4'-P-C4' energy: -32.522 flat angles P-C4'-P energy: -16.362 tors. eta vs tors. theta energy: -30.442 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: 10 ===================================== Write number: 5 Temperature: 1.300000 Total energy: -330.911669 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -330.911669 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -331.242919 (E_RNA) where: Base-Base interactions energy: -219.059 where: short stacking energy: -101.770 Base-Backbone interact. energy: -0.883 local terms energy: -111.300964 where: bonds (distance) C4'-P energy: -18.899 bonds (distance) P-C4' energy: -24.613 flat angles C4'-P-C4' energy: -26.474 flat angles P-C4'-P energy: -16.506 tors. eta vs tors. theta energy: -24.809 Dist. restrs. and SS energy: 0.331 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 5 Temperature: 1.350000 Total energy: -348.428894 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -348.428894 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -348.856354 (E_RNA) where: Base-Base interactions energy: -230.046 where: short stacking energy: -102.456 Base-Backbone interact. energy: 1.318 local terms energy: -120.127465 where: bonds (distance) C4'-P energy: -25.683 bonds (distance) P-C4' energy: -25.613 flat angles C4'-P-C4' energy: -21.019 flat angles P-C4'-P energy: -16.075 tors. eta vs tors. theta energy: -31.737 Dist. restrs. and SS energy: 0.427 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 6 Temperature: 0.900000 Total energy: -443.679252 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -443.679252 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -447.921769 (E_RNA) where: Base-Base interactions energy: -308.848 where: short stacking energy: -139.680 Base-Backbone interact. energy: -0.101 local terms energy: -138.973164 where: bonds (distance) C4'-P energy: -24.731 bonds (distance) P-C4' energy: -22.282 flat angles C4'-P-C4' energy: -30.519 flat angles P-C4'-P energy: -22.290 tors. eta vs tors. theta energy: -39.152 Dist. restrs. and SS energy: 4.243 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 6 Temperature: 0.950000 Total energy: -444.866366 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -444.866366 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -447.201803 (E_RNA) where: Base-Base interactions energy: -307.719 where: short stacking energy: -142.642 Base-Backbone interact. energy: 0.448 local terms energy: -139.930677 where: bonds (distance) C4'-P energy: -26.336 bonds (distance) P-C4' energy: -21.419 flat angles C4'-P-C4' energy: -28.794 flat angles P-C4'-P energy: -22.525 tors. eta vs tors. theta energy: -40.857 Dist. restrs. and SS energy: 2.335 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 6 Temperature: 1.000000 Total energy: -416.657730 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -416.657730 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -416.758689 (E_RNA) where: Base-Base interactions energy: -286.713 where: short stacking energy: -131.388 Base-Backbone interact. energy: -0.007 local terms energy: -130.039032 where: bonds (distance) C4'-P energy: -25.727 bonds (distance) P-C4' energy: -21.928 flat angles C4'-P-C4' energy: -27.612 flat angles P-C4'-P energy: -17.864 tors. eta vs tors. theta energy: -36.909 Dist. restrs. and SS energy: 0.101 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 6 Temperature: 1.050000 Total energy: -362.844610 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -362.844610 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -371.583110 (E_RNA) where: Base-Base interactions energy: -243.428 where: short stacking energy: -111.422 Base-Backbone interact. energy: -0.530 local terms energy: -127.624386 where: bonds (distance) C4'-P energy: -25.207 bonds (distance) P-C4' energy: -29.975 flat angles C4'-P-C4' energy: -29.117 flat angles P-C4'-P energy: -15.299 tors. eta vs tors. theta energy: -28.027 Dist. restrs. and SS energy: 8.739 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 6 Temperature: 1.100000 Total energy: -396.666709 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -396.666709 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -398.204028 (E_RNA) where: Base-Base interactions energy: -266.266 where: short stacking energy: -121.595 Base-Backbone interact. energy: -0.099 local terms energy: -131.838332 where: bonds (distance) C4'-P energy: -25.396 bonds (distance) P-C4' energy: -22.221 flat angles C4'-P-C4' energy: -27.990 flat angles P-C4'-P energy: -21.113 tors. eta vs tors. theta energy: -35.119 Dist. restrs. and SS energy: 1.537 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 6 Temperature: 1.150000 Total energy: -275.552277 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -275.552277 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -279.901701 (E_RNA) where: Base-Base interactions energy: -177.109 where: short stacking energy: -73.159 Base-Backbone interact. energy: 0.689 local terms energy: -103.482002 where: bonds (distance) C4'-P energy: -17.110 bonds (distance) P-C4' energy: -25.247 flat angles C4'-P-C4' energy: -25.904 flat angles P-C4'-P energy: -17.666 tors. eta vs tors. theta energy: -17.555 Dist. restrs. and SS energy: 4.349 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 6 Temperature: 1.200000 Total energy: -386.779835 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -386.779835 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -387.001226 (E_RNA) where: Base-Base interactions energy: -252.133 where: short stacking energy: -116.495 Base-Backbone interact. energy: 0.446 local terms energy: -135.314568 where: bonds (distance) C4'-P energy: -26.378 bonds (distance) P-C4' energy: -31.436 flat angles C4'-P-C4' energy: -27.054 flat angles P-C4'-P energy: -15.821 tors. eta vs tors. theta energy: -34.626 Dist. restrs. and SS energy: 0.221 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 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: 10 ===================================== Write number: 6 Temperature: 1.300000 Total energy: -338.629672 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -338.629672 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -339.025211 (E_RNA) where: Base-Base interactions energy: -232.417 where: short stacking energy: -104.214 Base-Backbone interact. energy: -0.461 local terms energy: -106.147537 where: bonds (distance) C4'-P energy: -25.145 bonds (distance) P-C4' energy: -21.631 flat angles C4'-P-C4' energy: -18.690 flat angles P-C4'-P energy: -9.921 tors. eta vs tors. theta energy: -30.761 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: 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: 7 ===================================== Write number: 7 Temperature: 0.950000 Total energy: -454.005192 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -454.005192 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -454.158114 (E_RNA) where: Base-Base interactions energy: -303.409 where: short stacking energy: -149.636 Base-Backbone interact. energy: -0.110 local terms energy: -150.639648 where: bonds (distance) C4'-P energy: -28.311 bonds (distance) P-C4' energy: -28.074 flat angles C4'-P-C4' energy: -29.118 flat angles P-C4'-P energy: -20.390 tors. eta vs tors. theta energy: -44.747 Dist. restrs. and SS energy: 0.153 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 7 Temperature: 1.000000 Total energy: -448.295479 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -448.295479 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -450.000649 (E_RNA) where: Base-Base interactions energy: -307.909 where: short stacking energy: -135.024 Base-Backbone interact. energy: -0.817 local terms energy: -141.274932 where: bonds (distance) C4'-P energy: -26.953 bonds (distance) P-C4' energy: -28.971 flat angles C4'-P-C4' energy: -25.138 flat angles P-C4'-P energy: -19.766 tors. eta vs tors. theta energy: -40.447 Dist. restrs. and SS energy: 1.705 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 7 Temperature: 1.050000 Total energy: -433.119540 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -433.119540 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -433.293617 (E_RNA) where: Base-Base interactions energy: -295.175 where: short stacking energy: -138.885 Base-Backbone interact. energy: -0.363 local terms energy: -137.756303 where: bonds (distance) C4'-P energy: -24.936 bonds (distance) P-C4' energy: -26.660 flat angles C4'-P-C4' energy: -28.204 flat angles P-C4'-P energy: -18.714 tors. eta vs tors. theta energy: -39.241 Dist. restrs. and SS energy: 0.174 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 7 Temperature: 1.100000 Total energy: -354.276055 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -354.276055 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -361.890044 (E_RNA) where: Base-Base interactions energy: -226.799 where: short stacking energy: -101.542 Base-Backbone interact. energy: -0.243 local terms energy: -134.848639 where: bonds (distance) C4'-P energy: -27.822 bonds (distance) P-C4' energy: -30.089 flat angles C4'-P-C4' energy: -23.201 flat angles P-C4'-P energy: -22.414 tors. eta vs tors. theta energy: -31.323 Dist. restrs. and SS energy: 7.614 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 7 Temperature: 1.150000 Total energy: -405.010075 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -405.010075 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -407.776047 (E_RNA) where: Base-Base interactions energy: -279.088 where: short stacking energy: -132.380 Base-Backbone interact. energy: -0.039 local terms energy: -128.649656 where: bonds (distance) C4'-P energy: -23.436 bonds (distance) P-C4' energy: -30.200 flat angles C4'-P-C4' energy: -20.138 flat angles P-C4'-P energy: -17.642 tors. eta vs tors. theta energy: -37.233 Dist. restrs. and SS energy: 2.766 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 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: 10 ===================================== Write number: 7 Temperature: 1.250000 Total energy: -348.644882 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -348.644882 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -348.884328 (E_RNA) where: Base-Base interactions energy: -228.619 where: short stacking energy: -107.715 Base-Backbone interact. energy: -0.260 local terms energy: -120.004475 where: bonds (distance) C4'-P energy: -25.708 bonds (distance) P-C4' energy: -33.635 flat angles C4'-P-C4' energy: -22.138 flat angles P-C4'-P energy: -11.956 tors. eta vs tors. theta energy: -26.568 Dist. restrs. and SS energy: 0.239 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 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: 1 ===================================== Write number: 8 Temperature: 0.900000 Total energy: -439.176859 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -439.176859 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -444.134541 (E_RNA) where: Base-Base interactions energy: -304.606 where: short stacking energy: -130.358 Base-Backbone interact. energy: -0.669 local terms energy: -138.859845 where: bonds (distance) C4'-P energy: -30.332 bonds (distance) P-C4' energy: -27.381 flat angles C4'-P-C4' energy: -25.475 flat angles P-C4'-P energy: -21.420 tors. eta vs tors. theta energy: -34.253 Dist. restrs. and SS energy: 4.958 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 8 Temperature: 0.950000 Total energy: -450.389679 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -450.389679 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -450.675275 (E_RNA) where: Base-Base interactions energy: -306.692 where: short stacking energy: -144.340 Base-Backbone interact. energy: -0.812 local terms energy: -143.171466 where: bonds (distance) C4'-P energy: -24.622 bonds (distance) P-C4' energy: -28.248 flat angles C4'-P-C4' energy: -29.607 flat angles P-C4'-P energy: -20.468 tors. eta vs tors. theta energy: -40.227 Dist. restrs. and SS energy: 0.286 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 8 Temperature: 1.000000 Total energy: -454.841294 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -454.841294 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -455.965546 (E_RNA) where: Base-Base interactions energy: -315.648 where: short stacking energy: -130.929 Base-Backbone interact. energy: -0.303 local terms energy: -140.015489 where: bonds (distance) C4'-P energy: -27.032 bonds (distance) P-C4' energy: -31.981 flat angles C4'-P-C4' energy: -25.058 flat angles P-C4'-P energy: -19.392 tors. eta vs tors. theta energy: -36.551 Dist. restrs. and SS energy: 1.124 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 8 Temperature: 1.050000 Total energy: -432.164992 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -432.164992 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -432.229217 (E_RNA) where: Base-Base interactions energy: -288.003 where: short stacking energy: -125.897 Base-Backbone interact. energy: -0.234 local terms energy: -143.992773 where: bonds (distance) C4'-P energy: -25.612 bonds (distance) P-C4' energy: -26.706 flat angles C4'-P-C4' energy: -28.772 flat angles P-C4'-P energy: -24.522 tors. eta vs tors. theta energy: -38.381 Dist. restrs. and SS energy: 0.064 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 8 Temperature: 1.100000 Total energy: -409.524995 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -409.524995 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -409.583952 (E_RNA) where: Base-Base interactions energy: -280.095 where: short stacking energy: -133.410 Base-Backbone interact. energy: -1.155 local terms energy: -128.333875 where: bonds (distance) C4'-P energy: -22.135 bonds (distance) P-C4' energy: -22.594 flat angles C4'-P-C4' energy: -27.700 flat angles P-C4'-P energy: -18.681 tors. eta vs tors. theta energy: -37.224 Dist. restrs. and SS energy: 0.059 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 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: 10 ===================================== Write number: 8 Temperature: 1.200000 Total energy: -394.749268 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -394.749268 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -395.294047 (E_RNA) where: Base-Base interactions energy: -255.784 where: short stacking energy: -119.680 Base-Backbone interact. energy: -0.704 local terms energy: -138.806751 where: bonds (distance) C4'-P energy: -27.256 bonds (distance) P-C4' energy: -28.513 flat angles C4'-P-C4' energy: -28.763 flat angles P-C4'-P energy: -16.906 tors. eta vs tors. theta energy: -37.369 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: 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: 1 ===================================== Write number: 9 Temperature: 0.900000 Total energy: -439.176974 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -439.176974 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -444.158764 (E_RNA) where: Base-Base interactions energy: -310.304 where: short stacking energy: -126.122 Base-Backbone interact. energy: -0.227 local terms energy: -133.627891 where: bonds (distance) C4'-P energy: -23.941 bonds (distance) P-C4' energy: -28.409 flat angles C4'-P-C4' energy: -28.763 flat angles P-C4'-P energy: -21.764 tors. eta vs tors. theta energy: -30.751 Dist. restrs. and SS energy: 4.982 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 9 Temperature: 0.950000 Total energy: -447.240442 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -447.240442 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -449.406966 (E_RNA) where: Base-Base interactions energy: -319.434 where: short stacking energy: -132.497 Base-Backbone interact. energy: -0.102 local terms energy: -129.870761 where: bonds (distance) C4'-P energy: -24.589 bonds (distance) P-C4' energy: -28.920 flat angles C4'-P-C4' energy: -24.921 flat angles P-C4'-P energy: -16.777 tors. eta vs tors. theta energy: -34.664 Dist. restrs. and SS energy: 2.167 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 9 Temperature: 1.000000 Total energy: -453.032068 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -453.032068 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -453.244052 (E_RNA) where: Base-Base interactions energy: -302.036 where: short stacking energy: -135.698 Base-Backbone interact. energy: -0.719 local terms energy: -150.489335 where: bonds (distance) C4'-P energy: -24.632 bonds (distance) P-C4' energy: -27.165 flat angles C4'-P-C4' energy: -33.146 flat angles P-C4'-P energy: -21.391 tors. eta vs tors. theta energy: -44.155 Dist. restrs. and SS energy: 0.212 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 9 Temperature: 1.050000 Total energy: -440.423446 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -440.423446 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -441.074756 (E_RNA) where: Base-Base interactions energy: -294.524 where: short stacking energy: -147.581 Base-Backbone interact. energy: -0.091 local terms energy: -146.459742 where: bonds (distance) C4'-P energy: -25.791 bonds (distance) P-C4' energy: -24.809 flat angles C4'-P-C4' energy: -29.461 flat angles P-C4'-P energy: -25.535 tors. eta vs tors. theta energy: -40.864 Dist. restrs. and SS energy: 0.651 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 9 Temperature: 1.100000 Total energy: -416.791434 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -416.791434 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -417.592636 (E_RNA) where: Base-Base interactions energy: -275.765 where: short stacking energy: -129.801 Base-Backbone interact. energy: 0.327 local terms energy: -142.154902 where: bonds (distance) C4'-P energy: -25.629 bonds (distance) P-C4' energy: -24.222 flat angles C4'-P-C4' energy: -32.623 flat angles P-C4'-P energy: -21.982 tors. eta vs tors. theta energy: -37.699 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: 6, replica: 10 ===================================== Write number: 9 Temperature: 1.150000 Total energy: -401.683348 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -401.683348 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -402.064522 (E_RNA) where: Base-Base interactions energy: -263.383 where: short stacking energy: -128.026 Base-Backbone interact. energy: -0.424 local terms energy: -138.257474 where: bonds (distance) C4'-P energy: -23.997 bonds (distance) P-C4' energy: -27.061 flat angles C4'-P-C4' energy: -28.567 flat angles P-C4'-P energy: -21.180 tors. eta vs tors. theta energy: -37.452 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: 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: -471.831405 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -471.831405 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -473.780095 (E_RNA) where: Base-Base interactions energy: -324.666 where: short stacking energy: -145.547 Base-Backbone interact. energy: 0.487 local terms energy: -149.601851 where: bonds (distance) C4'-P energy: -28.043 bonds (distance) P-C4' energy: -27.832 flat angles C4'-P-C4' energy: -30.800 flat angles P-C4'-P energy: -21.685 tors. eta vs tors. theta energy: -41.241 Dist. restrs. and SS energy: 1.949 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 10 Temperature: 0.950000 Total energy: -426.370552 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -426.370552 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -431.196758 (E_RNA) where: Base-Base interactions energy: -301.825 where: short stacking energy: -130.926 Base-Backbone interact. energy: -0.183 local terms energy: -129.189117 where: bonds (distance) C4'-P energy: -15.768 bonds (distance) P-C4' energy: -30.929 flat angles C4'-P-C4' energy: -30.234 flat angles P-C4'-P energy: -18.698 tors. eta vs tors. theta energy: -33.561 Dist. restrs. and SS energy: 4.826 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 10 Temperature: 1.000000 Total energy: -443.810424 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -443.810424 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -445.803231 (E_RNA) where: Base-Base interactions energy: -302.015 where: short stacking energy: -138.695 Base-Backbone interact. energy: -0.672 local terms energy: -143.116098 where: bonds (distance) C4'-P energy: -26.577 bonds (distance) P-C4' energy: -27.716 flat angles C4'-P-C4' energy: -28.748 flat angles P-C4'-P energy: -17.868 tors. eta vs tors. theta energy: -42.208 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: 4, replica: 7 ===================================== Write number: 10 Temperature: 1.050000 Total energy: -455.158854 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -455.158854 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -456.962374 (E_RNA) where: Base-Base interactions energy: -314.145 where: short stacking energy: -138.472 Base-Backbone interact. energy: -0.016 local terms energy: -142.801766 where: bonds (distance) C4'-P energy: -28.579 bonds (distance) P-C4' energy: -24.450 flat angles C4'-P-C4' energy: -28.046 flat angles P-C4'-P energy: -22.160 tors. eta vs tors. theta energy: -39.566 Dist. restrs. and SS energy: 1.804 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 10 Temperature: 1.100000 Total energy: -402.697299 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -402.697299 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -402.918796 (E_RNA) where: Base-Base interactions energy: -264.906 where: short stacking energy: -139.572 Base-Backbone interact. energy: -0.011 local terms energy: -138.001616 where: bonds (distance) C4'-P energy: -26.771 bonds (distance) P-C4' energy: -24.362 flat angles C4'-P-C4' energy: -29.337 flat angles P-C4'-P energy: -18.871 tors. eta vs tors. theta energy: -38.659 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: 6 ===================================== Write number: 10 Temperature: 1.150000 Total energy: -388.730733 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -388.730733 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -389.360137 (E_RNA) where: Base-Base interactions energy: -274.841 where: short stacking energy: -135.488 Base-Backbone interact. energy: 0.047 local terms energy: -114.566447 where: bonds (distance) C4'-P energy: -18.574 bonds (distance) P-C4' energy: -25.906 flat angles C4'-P-C4' energy: -23.824 flat angles P-C4'-P energy: -13.259 tors. eta vs tors. theta energy: -33.003 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: 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: -466.975673 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -466.975673 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -468.907728 (E_RNA) where: Base-Base interactions energy: -316.877 where: short stacking energy: -145.610 Base-Backbone interact. energy: 0.422 local terms energy: -152.452537 where: bonds (distance) C4'-P energy: -27.896 bonds (distance) P-C4' energy: -31.003 flat angles C4'-P-C4' energy: -34.613 flat angles P-C4'-P energy: -18.709 tors. eta vs tors. theta energy: -40.231 Dist. restrs. and SS energy: 1.932 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 11 Temperature: 0.950000 Total energy: -459.117942 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -459.117942 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -459.807712 (E_RNA) where: Base-Base interactions energy: -310.637 where: short stacking energy: -142.451 Base-Backbone interact. energy: -0.041 local terms energy: -149.129439 where: bonds (distance) C4'-P energy: -24.609 bonds (distance) P-C4' energy: -31.397 flat angles C4'-P-C4' energy: -28.212 flat angles P-C4'-P energy: -22.327 tors. eta vs tors. theta energy: -42.585 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: 3, replica: 1 ===================================== Write number: 11 Temperature: 1.000000 Total energy: -425.778198 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -425.778198 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -430.346991 (E_RNA) where: Base-Base interactions energy: -302.812 where: short stacking energy: -131.986 Base-Backbone interact. energy: 0.458 local terms energy: -127.992506 where: bonds (distance) C4'-P energy: -24.032 bonds (distance) P-C4' energy: -19.056 flat angles C4'-P-C4' energy: -32.032 flat angles P-C4'-P energy: -18.532 tors. eta vs tors. theta energy: -34.342 Dist. restrs. and SS energy: 4.569 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 11 Temperature: 1.050000 Total energy: -451.973509 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -451.973509 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -452.046676 (E_RNA) where: Base-Base interactions energy: -306.431 where: short stacking energy: -144.647 Base-Backbone interact. energy: -0.010 local terms energy: -145.605115 where: bonds (distance) C4'-P energy: -25.059 bonds (distance) P-C4' energy: -24.243 flat angles C4'-P-C4' energy: -29.747 flat angles P-C4'-P energy: -19.859 tors. eta vs tors. theta energy: -46.698 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: 10 ===================================== Write number: 11 Temperature: 1.100000 Total energy: -424.657396 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -424.657396 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -424.838626 (E_RNA) where: Base-Base interactions energy: -291.239 where: short stacking energy: -137.254 Base-Backbone interact. energy: -0.076 local terms energy: -133.523151 where: bonds (distance) C4'-P energy: -22.493 bonds (distance) P-C4' energy: -28.870 flat angles C4'-P-C4' energy: -27.623 flat angles P-C4'-P energy: -14.752 tors. eta vs tors. theta energy: -39.785 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: 8 ===================================== Write number: 11 Temperature: 1.150000 Total energy: -414.706539 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -414.706539 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -416.350242 (E_RNA) where: Base-Base interactions energy: -290.256 where: short stacking energy: -128.742 Base-Backbone interact. energy: -0.053 local terms energy: -126.041207 where: bonds (distance) C4'-P energy: -25.848 bonds (distance) P-C4' energy: -20.274 flat angles C4'-P-C4' energy: -19.328 flat angles P-C4'-P energy: -18.708 tors. eta vs tors. theta energy: -41.884 Dist. restrs. and SS energy: 1.644 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 11 Temperature: 1.200000 Total energy: -388.872881 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -388.872881 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -392.293365 (E_RNA) where: Base-Base interactions energy: -258.501 where: short stacking energy: -125.911 Base-Backbone interact. energy: -0.000 local terms energy: -133.791950 where: bonds (distance) C4'-P energy: -22.965 bonds (distance) P-C4' energy: -25.556 flat angles C4'-P-C4' energy: -27.459 flat angles P-C4'-P energy: -20.369 tors. eta vs tors. theta energy: -37.443 Dist. restrs. and SS energy: 3.420 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 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: -463.437995 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -463.437995 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -464.181131 (E_RNA) where: Base-Base interactions energy: -315.739 where: short stacking energy: -144.770 Base-Backbone interact. energy: -0.009 local terms energy: -148.433731 where: bonds (distance) C4'-P energy: -28.791 bonds (distance) P-C4' energy: -29.123 flat angles C4'-P-C4' energy: -27.967 flat angles P-C4'-P energy: -20.475 tors. eta vs tors. theta energy: -42.078 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: 2, replica: 9 ===================================== Write number: 12 Temperature: 0.950000 Total energy: -453.018965 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -453.018965 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -453.418836 (E_RNA) where: Base-Base interactions energy: -308.549 where: short stacking energy: -147.805 Base-Backbone interact. energy: -0.180 local terms energy: -144.689182 where: bonds (distance) C4'-P energy: -21.090 bonds (distance) P-C4' energy: -26.705 flat angles C4'-P-C4' energy: -31.341 flat angles P-C4'-P energy: -21.330 tors. eta vs tors. theta energy: -44.223 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: 3, replica: 7 ===================================== Write number: 12 Temperature: 1.000000 Total energy: -450.662719 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -450.662719 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -450.917491 (E_RNA) where: Base-Base interactions energy: -305.095 where: short stacking energy: -145.616 Base-Backbone interact. energy: -0.001 local terms energy: -145.820660 where: bonds (distance) C4'-P energy: -27.003 bonds (distance) P-C4' energy: -27.857 flat angles C4'-P-C4' energy: -31.285 flat angles P-C4'-P energy: -19.073 tors. eta vs tors. theta energy: -40.602 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: 1 ===================================== Write number: 12 Temperature: 1.050000 Total energy: -425.575353 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -425.575353 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -430.790617 (E_RNA) where: Base-Base interactions energy: -291.088 where: short stacking energy: -131.071 Base-Backbone interact. energy: -0.522 local terms energy: -139.180257 where: bonds (distance) C4'-P energy: -21.743 bonds (distance) P-C4' energy: -25.341 flat angles C4'-P-C4' energy: -28.077 flat angles P-C4'-P energy: -21.923 tors. eta vs tors. theta energy: -42.096 Dist. restrs. and SS energy: 5.215 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 12 Temperature: 1.100000 Total energy: -429.156158 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -429.156158 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -429.305004 (E_RNA) where: Base-Base interactions energy: -288.798 where: short stacking energy: -131.526 Base-Backbone interact. energy: 0.442 local terms energy: -140.948844 where: bonds (distance) C4'-P energy: -26.858 bonds (distance) P-C4' energy: -29.131 flat angles C4'-P-C4' energy: -25.584 flat angles P-C4'-P energy: -15.795 tors. eta vs tors. theta energy: -43.580 Dist. restrs. and SS energy: 0.149 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 12 Temperature: 1.150000 Total energy: -419.479510 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -419.479510 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -419.679746 (E_RNA) where: Base-Base interactions energy: -298.197 where: short stacking energy: -127.497 Base-Backbone interact. energy: -0.134 local terms energy: -121.349261 where: bonds (distance) C4'-P energy: -22.975 bonds (distance) P-C4' energy: -23.978 flat angles C4'-P-C4' energy: -23.624 flat angles P-C4'-P energy: -11.243 tors. eta vs tors. theta energy: -39.530 Dist. restrs. and SS energy: 0.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 12 Temperature: 1.200000 Total energy: -384.214474 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -384.214474 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -386.722065 (E_RNA) where: Base-Base interactions energy: -272.835 where: short stacking energy: -113.599 Base-Backbone interact. energy: 1.336 local terms energy: -115.223127 where: bonds (distance) C4'-P energy: -17.518 bonds (distance) P-C4' energy: -22.583 flat angles C4'-P-C4' energy: -26.283 flat angles P-C4'-P energy: -18.052 tors. eta vs tors. theta energy: -30.786 Dist. restrs. and SS energy: 2.508 (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: 2 ===================================== Write number: 12 Temperature: 1.250000 Total energy: -374.738442 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -374.738442 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -378.072373 (E_RNA) where: Base-Base interactions energy: -270.642 where: short stacking energy: -118.574 Base-Backbone interact. energy: -0.112 local terms energy: -107.317875 where: bonds (distance) C4'-P energy: -14.487 bonds (distance) P-C4' energy: -20.618 flat angles C4'-P-C4' energy: -26.052 flat angles P-C4'-P energy: -16.615 tors. eta vs tors. theta energy: -29.545 Dist. restrs. and SS energy: 3.334 (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: 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: -454.270448 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -454.270448 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -455.848456 (E_RNA) where: Base-Base interactions energy: -303.828 where: short stacking energy: -139.229 Base-Backbone interact. energy: -0.786 local terms energy: -151.234721 where: bonds (distance) C4'-P energy: -28.956 bonds (distance) P-C4' energy: -31.095 flat angles C4'-P-C4' energy: -30.637 flat angles P-C4'-P energy: -23.259 tors. eta vs tors. theta energy: -37.288 Dist. restrs. and SS energy: 1.578 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 13 Temperature: 0.950000 Total energy: -455.321204 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -455.321204 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -455.630828 (E_RNA) where: Base-Base interactions energy: -316.163 where: short stacking energy: -136.915 Base-Backbone interact. energy: -0.295 local terms energy: -139.172018 where: bonds (distance) C4'-P energy: -29.652 bonds (distance) P-C4' energy: -24.953 flat angles C4'-P-C4' energy: -26.944 flat angles P-C4'-P energy: -16.004 tors. eta vs tors. theta energy: -41.619 Dist. restrs. and SS energy: 0.310 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 13 Temperature: 1.000000 Total energy: -458.838353 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -458.838353 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -460.729352 (E_RNA) where: Base-Base interactions energy: -312.741 where: short stacking energy: -152.570 Base-Backbone interact. energy: -0.222 local terms energy: -147.766387 where: bonds (distance) C4'-P energy: -21.395 bonds (distance) P-C4' energy: -28.319 flat angles C4'-P-C4' energy: -33.170 flat angles P-C4'-P energy: -18.340 tors. eta vs tors. theta energy: -46.543 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: 4, replica: 8 ===================================== Write number: 13 Temperature: 1.050000 Total energy: -444.943959 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -444.943959 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -446.234542 (E_RNA) where: Base-Base interactions energy: -303.196 where: short stacking energy: -140.726 Base-Backbone interact. energy: -0.003 local terms energy: -143.035730 where: bonds (distance) C4'-P energy: -23.757 bonds (distance) P-C4' energy: -28.505 flat angles C4'-P-C4' energy: -29.293 flat angles P-C4'-P energy: -16.573 tors. eta vs tors. theta energy: -44.908 Dist. restrs. and SS energy: 1.291 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 13 Temperature: 1.100000 Total energy: -422.033327 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -422.033327 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -427.552696 (E_RNA) where: Base-Base interactions energy: -282.434 where: short stacking energy: -130.576 Base-Backbone interact. energy: -0.575 local terms energy: -144.544119 where: bonds (distance) C4'-P energy: -24.138 bonds (distance) P-C4' energy: -27.981 flat angles C4'-P-C4' energy: -30.839 flat angles P-C4'-P energy: -17.185 tors. eta vs tors. theta energy: -44.401 Dist. restrs. and SS energy: 5.519 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 13 Temperature: 1.150000 Total energy: -395.457991 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -395.457991 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -396.737001 (E_RNA) where: Base-Base interactions energy: -267.876 where: short stacking energy: -123.501 Base-Backbone interact. energy: -0.347 local terms energy: -128.514557 where: bonds (distance) C4'-P energy: -18.653 bonds (distance) P-C4' energy: -25.898 flat angles C4'-P-C4' energy: -25.734 flat angles P-C4'-P energy: -21.383 tors. eta vs tors. theta energy: -36.847 Dist. restrs. and SS energy: 1.279 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 13 Temperature: 1.200000 Total energy: -379.750844 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -379.750844 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -380.334188 (E_RNA) where: Base-Base interactions energy: -275.131 where: short stacking energy: -116.280 Base-Backbone interact. energy: -0.419 local terms energy: -104.784161 where: bonds (distance) C4'-P energy: -16.625 bonds (distance) P-C4' energy: -21.570 flat angles C4'-P-C4' energy: -29.422 flat angles P-C4'-P energy: -8.667 tors. eta vs tors. theta energy: -28.501 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: 2 ===================================== Write number: 13 Temperature: 1.250000 Total energy: -391.677879 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -391.677879 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -396.355261 (E_RNA) where: Base-Base interactions energy: -268.205 where: short stacking energy: -114.999 Base-Backbone interact. energy: -1.164 local terms energy: -126.985753 where: bonds (distance) C4'-P energy: -21.144 bonds (distance) P-C4' energy: -27.202 flat angles C4'-P-C4' energy: -27.316 flat angles P-C4'-P energy: -17.475 tors. eta vs tors. theta energy: -33.848 Dist. restrs. and SS energy: 4.677 (S_DIST_RNA) chem. 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: -464.729192 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -464.729192 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -464.926491 (E_RNA) where: Base-Base interactions energy: -310.792 where: short stacking energy: -139.585 Base-Backbone interact. energy: -1.100 local terms energy: -153.034722 where: bonds (distance) C4'-P energy: -33.255 bonds (distance) P-C4' energy: -27.919 flat angles C4'-P-C4' energy: -28.157 flat angles P-C4'-P energy: -24.741 tors. eta vs tors. theta energy: -38.962 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: 4 ===================================== Write number: 14 Temperature: 0.950000 Total energy: -458.163313 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -458.163313 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -459.628940 (E_RNA) where: Base-Base interactions energy: -319.114 where: short stacking energy: -143.800 Base-Backbone interact. energy: -0.066 local terms energy: -140.449488 where: bonds (distance) C4'-P energy: -27.818 bonds (distance) P-C4' energy: -24.259 flat angles C4'-P-C4' energy: -30.796 flat angles P-C4'-P energy: -17.510 tors. eta vs tors. theta energy: -40.066 Dist. restrs. and SS energy: 1.466 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 14 Temperature: 1.000000 Total energy: -449.851347 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -449.851347 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -451.618576 (E_RNA) where: Base-Base interactions energy: -302.457 where: short stacking energy: -135.833 Base-Backbone interact. energy: -0.647 local terms energy: -148.514353 where: bonds (distance) C4'-P energy: -29.569 bonds (distance) P-C4' energy: -27.823 flat angles C4'-P-C4' energy: -28.016 flat angles P-C4'-P energy: -20.138 tors. eta vs tors. theta energy: -42.969 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: 4, replica: 9 ===================================== Write number: 14 Temperature: 1.050000 Total energy: -436.729660 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -436.729660 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -437.200699 (E_RNA) where: Base-Base interactions energy: -308.355 where: short stacking energy: -129.200 Base-Backbone interact. energy: -0.748 local terms energy: -128.097906 where: bonds (distance) C4'-P energy: -18.808 bonds (distance) P-C4' energy: -26.500 flat angles C4'-P-C4' energy: -30.818 flat angles P-C4'-P energy: -11.187 tors. eta vs tors. theta energy: -40.785 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: 5, replica: 1 ===================================== Write number: 14 Temperature: 1.100000 Total energy: -411.831453 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -411.831453 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -415.725959 (E_RNA) where: Base-Base interactions energy: -277.809 where: short stacking energy: -130.358 Base-Backbone interact. energy: -0.055 local terms energy: -137.862537 where: bonds (distance) C4'-P energy: -27.231 bonds (distance) P-C4' energy: -25.534 flat angles C4'-P-C4' energy: -24.771 flat angles P-C4'-P energy: -19.486 tors. eta vs tors. theta energy: -40.841 Dist. restrs. and SS energy: 3.895 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 14 Temperature: 1.150000 Total energy: -386.096885 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -386.096885 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -386.216379 (E_RNA) where: Base-Base interactions energy: -270.215 where: short stacking energy: -138.867 Base-Backbone interact. energy: -0.117 local terms energy: -115.884094 where: bonds (distance) C4'-P energy: -21.948 bonds (distance) P-C4' energy: -20.201 flat angles C4'-P-C4' energy: -25.798 flat angles P-C4'-P energy: -13.503 tors. eta vs tors. theta energy: -34.435 Dist. restrs. and SS energy: 0.119 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 14 Temperature: 1.200000 Total energy: -390.611561 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -390.611561 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -392.304060 (E_RNA) where: Base-Base interactions energy: -267.873 where: short stacking energy: -124.251 Base-Backbone interact. energy: 0.806 local terms energy: -125.237369 where: bonds (distance) C4'-P energy: -21.261 bonds (distance) P-C4' energy: -22.961 flat angles C4'-P-C4' energy: -25.939 flat angles P-C4'-P energy: -19.227 tors. eta vs tors. theta energy: -35.850 Dist. restrs. and SS energy: 1.692 (S_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: -349.851507 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -349.851507 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -357.821689 (E_RNA) where: Base-Base interactions energy: -235.364 where: short stacking energy: -105.944 Base-Backbone interact. energy: -1.168 local terms energy: -121.289521 where: bonds (distance) C4'-P energy: -22.469 bonds (distance) P-C4' energy: -27.501 flat angles C4'-P-C4' energy: -23.016 flat angles P-C4'-P energy: -19.185 tors. eta vs tors. theta energy: -29.119 Dist. restrs. and SS energy: 7.970 (S_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: -472.590231 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -472.590231 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -472.649036 (E_RNA) where: Base-Base interactions energy: -325.562 where: short stacking energy: -146.631 Base-Backbone interact. energy: -0.311 local terms energy: -146.776322 where: bonds (distance) C4'-P energy: -27.182 bonds (distance) P-C4' energy: -27.198 flat angles C4'-P-C4' energy: -31.163 flat angles P-C4'-P energy: -20.940 tors. eta vs tors. theta energy: -40.294 Dist. restrs. and SS energy: 0.059 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 15 Temperature: 0.950000 Total energy: -459.570583 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -459.570583 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -459.817868 (E_RNA) where: Base-Base interactions energy: -302.168 where: short stacking energy: -136.463 Base-Backbone interact. energy: -0.954 local terms energy: -156.696363 where: bonds (distance) C4'-P energy: -31.693 bonds (distance) P-C4' energy: -29.513 flat angles C4'-P-C4' energy: -32.827 flat angles P-C4'-P energy: -22.095 tors. eta vs tors. theta energy: -40.568 Dist. restrs. and SS energy: 0.247 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 15 Temperature: 1.000000 Total energy: -442.667492 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -442.667492 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -442.960542 (E_RNA) where: Base-Base interactions energy: -305.240 where: short stacking energy: -132.932 Base-Backbone interact. energy: -0.230 local terms energy: -137.490478 where: bonds (distance) C4'-P energy: -25.626 bonds (distance) P-C4' energy: -27.371 flat angles C4'-P-C4' energy: -27.181 flat angles P-C4'-P energy: -16.340 tors. eta vs tors. theta energy: -40.972 Dist. restrs. and SS energy: 0.293 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 15 Temperature: 1.050000 Total energy: -450.680831 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -450.680831 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -450.978381 (E_RNA) where: Base-Base interactions energy: -308.318 where: short stacking energy: -143.125 Base-Backbone interact. energy: -0.040 local terms energy: -142.619532 where: bonds (distance) C4'-P energy: -27.985 bonds (distance) P-C4' energy: -26.239 flat angles C4'-P-C4' energy: -25.029 flat angles P-C4'-P energy: -20.231 tors. eta vs tors. theta energy: -43.136 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: 1 ===================================== Write number: 15 Temperature: 1.100000 Total energy: -412.145450 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -412.145450 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -417.505904 (E_RNA) where: Base-Base interactions energy: -288.376 where: short stacking energy: -125.788 Base-Backbone interact. energy: 0.069 local terms energy: -129.199240 where: bonds (distance) C4'-P energy: -31.363 bonds (distance) P-C4' energy: -24.640 flat angles C4'-P-C4' energy: -28.074 flat angles P-C4'-P energy: -11.766 tors. eta vs tors. theta energy: -33.356 Dist. restrs. and SS energy: 5.360 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 15 Temperature: 1.150000 Total energy: -379.777170 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -379.777170 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -380.275596 (E_RNA) where: Base-Base interactions energy: -248.122 where: short stacking energy: -128.551 Base-Backbone interact. energy: -0.015 local terms energy: -132.139336 where: bonds (distance) C4'-P energy: -18.609 bonds (distance) P-C4' energy: -22.390 flat angles C4'-P-C4' energy: -29.696 flat angles P-C4'-P energy: -17.686 tors. eta vs tors. theta energy: -43.758 Dist. restrs. and SS energy: 0.498 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 15 Temperature: 1.200000 Total energy: -390.239674 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -390.239674 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -390.381674 (E_RNA) where: Base-Base interactions energy: -243.269 where: short stacking energy: -115.564 Base-Backbone interact. energy: -0.049 local terms energy: -147.063363 where: bonds (distance) C4'-P energy: -26.665 bonds (distance) P-C4' energy: -29.915 flat angles C4'-P-C4' energy: -30.157 flat angles P-C4'-P energy: -23.518 tors. eta vs tors. theta energy: -36.809 Dist. restrs. and SS energy: 0.142 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 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: -342.094267 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -342.094267 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -342.485193 (E_RNA) where: Base-Base interactions energy: -234.877 where: short stacking energy: -105.501 Base-Backbone interact. energy: -0.348 local terms energy: -107.260242 where: bonds (distance) C4'-P energy: -21.307 bonds (distance) P-C4' energy: -25.381 flat angles C4'-P-C4' energy: -20.287 flat angles P-C4'-P energy: -11.591 tors. eta vs tors. theta energy: -28.693 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: 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: 8 ===================================== Write number: 16 Temperature: 0.900000 Total energy: -467.561291 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -467.561291 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -467.924477 (E_RNA) where: Base-Base interactions energy: -316.679 where: short stacking energy: -153.433 Base-Backbone interact. energy: -0.243 local terms energy: -151.003065 where: bonds (distance) C4'-P energy: -27.618 bonds (distance) P-C4' energy: -20.798 flat angles C4'-P-C4' energy: -31.898 flat angles P-C4'-P energy: -24.589 tors. eta vs tors. theta energy: -46.100 Dist. restrs. and SS energy: 0.363 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 16 Temperature: 0.950000 Total energy: -459.601948 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -459.601948 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -459.641077 (E_RNA) where: Base-Base interactions energy: -320.248 where: short stacking energy: -138.791 Base-Backbone interact. energy: -0.492 local terms energy: -138.901319 where: bonds (distance) C4'-P energy: -25.611 bonds (distance) P-C4' energy: -22.863 flat angles C4'-P-C4' energy: -29.926 flat angles P-C4'-P energy: -19.766 tors. eta vs tors. theta energy: -40.736 Dist. restrs. and SS energy: 0.039 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 16 Temperature: 1.000000 Total energy: -461.731523 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -461.731523 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -462.121451 (E_RNA) where: Base-Base interactions energy: -324.048 where: short stacking energy: -152.375 Base-Backbone interact. energy: -0.005 local terms energy: -138.068844 where: bonds (distance) C4'-P energy: -15.741 bonds (distance) P-C4' energy: -26.139 flat angles C4'-P-C4' energy: -31.071 flat angles P-C4'-P energy: -22.018 tors. eta vs tors. theta energy: -43.100 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: 9 ===================================== Write number: 16 Temperature: 1.050000 Total energy: -442.829401 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -442.829401 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -442.996274 (E_RNA) where: Base-Base interactions energy: -303.390 where: short stacking energy: -125.585 Base-Backbone interact. energy: 1.255 local terms energy: -140.861779 where: bonds (distance) C4'-P energy: -26.558 bonds (distance) P-C4' energy: -30.023 flat angles C4'-P-C4' energy: -29.117 flat angles P-C4'-P energy: -19.651 tors. eta vs tors. theta energy: -35.513 Dist. restrs. and SS energy: 0.167 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 16 Temperature: 1.100000 Total energy: -408.710566 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -408.710566 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -415.078573 (E_RNA) where: Base-Base interactions energy: -285.804 where: short stacking energy: -129.935 Base-Backbone interact. energy: -0.933 local terms energy: -128.341641 where: bonds (distance) C4'-P energy: -22.792 bonds (distance) P-C4' energy: -27.482 flat angles C4'-P-C4' energy: -27.161 flat angles P-C4'-P energy: -16.310 tors. eta vs tors. theta energy: -34.597 Dist. restrs. and SS energy: 6.368 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 16 Temperature: 1.150000 Total energy: -422.315005 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -422.315005 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -422.436810 (E_RNA) where: Base-Base interactions energy: -285.564 where: short stacking energy: -126.886 Base-Backbone interact. energy: -1.046 local terms energy: -135.827209 where: bonds (distance) C4'-P energy: -25.353 bonds (distance) P-C4' energy: -28.347 flat angles C4'-P-C4' energy: -28.374 flat angles P-C4'-P energy: -16.201 tors. eta vs tors. theta energy: -37.551 Dist. restrs. and SS energy: 0.122 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 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: 6 ===================================== Write number: 16 Temperature: 1.250000 Total energy: -385.214731 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -385.214731 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -385.373934 (E_RNA) where: Base-Base interactions energy: -250.922 where: short stacking energy: -125.794 Base-Backbone interact. energy: -0.040 local terms energy: -134.411945 where: bonds (distance) C4'-P energy: -19.156 bonds (distance) P-C4' energy: -24.356 flat angles C4'-P-C4' energy: -33.215 flat angles P-C4'-P energy: -19.670 tors. eta vs tors. theta energy: -38.015 Dist. restrs. and SS energy: 0.159 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 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: -362.042373 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -362.042373 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -362.290381 (E_RNA) where: Base-Base interactions energy: -249.588 where: short stacking energy: -116.370 Base-Backbone interact. energy: -0.069 local terms energy: -112.633470 where: bonds (distance) C4'-P energy: -19.260 bonds (distance) P-C4' energy: -23.782 flat angles C4'-P-C4' energy: -26.146 flat angles P-C4'-P energy: -14.289 tors. eta vs tors. theta energy: -29.157 Dist. restrs. and SS energy: 0.248 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 17 Temperature: 0.900000 Total energy: -466.705807 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -466.705807 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -466.989408 (E_RNA) where: Base-Base interactions energy: -310.942 where: short stacking energy: -152.135 Base-Backbone interact. energy: -0.306 local terms energy: -155.741224 where: bonds (distance) C4'-P energy: -24.922 bonds (distance) P-C4' energy: -26.241 flat angles C4'-P-C4' energy: -31.933 flat angles P-C4'-P energy: -24.215 tors. eta vs tors. theta energy: -48.430 Dist. restrs. and SS energy: 0.284 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 17 Temperature: 0.950000 Total energy: -455.102298 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -455.102298 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -456.111024 (E_RNA) where: Base-Base interactions energy: -305.742 where: short stacking energy: -148.271 Base-Backbone interact. energy: -0.305 local terms energy: -150.063975 where: bonds (distance) C4'-P energy: -27.132 bonds (distance) P-C4' energy: -28.273 flat angles C4'-P-C4' energy: -30.994 flat angles P-C4'-P energy: -20.762 tors. eta vs tors. theta energy: -42.904 Dist. restrs. and SS energy: 1.009 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 17 Temperature: 1.000000 Total energy: -452.766195 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -452.766195 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -454.114121 (E_RNA) where: Base-Base interactions energy: -307.917 where: short stacking energy: -129.414 Base-Backbone interact. energy: -0.302 local terms energy: -145.895521 where: bonds (distance) C4'-P energy: -26.598 bonds (distance) P-C4' energy: -24.616 flat angles C4'-P-C4' energy: -28.679 flat angles P-C4'-P energy: -24.211 tors. eta vs tors. theta energy: -41.792 Dist. restrs. and SS energy: 1.348 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 17 Temperature: 1.050000 Total energy: -432.935482 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -432.935482 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -433.103689 (E_RNA) where: Base-Base interactions energy: -298.190 where: short stacking energy: -122.250 Base-Backbone interact. energy: -0.209 local terms energy: -134.704773 where: bonds (distance) C4'-P energy: -31.078 bonds (distance) P-C4' energy: -22.922 flat angles C4'-P-C4' energy: -28.254 flat angles P-C4'-P energy: -18.116 tors. eta vs tors. theta energy: -34.336 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: 1 ===================================== Write number: 17 Temperature: 1.100000 Total energy: -412.865432 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -412.865432 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -418.155888 (E_RNA) where: Base-Base interactions energy: -276.266 where: short stacking energy: -119.295 Base-Backbone interact. energy: -0.928 local terms energy: -140.961110 where: bonds (distance) C4'-P energy: -28.295 bonds (distance) P-C4' energy: -25.218 flat angles C4'-P-C4' energy: -29.845 flat angles P-C4'-P energy: -22.957 tors. eta vs tors. theta energy: -34.646 Dist. restrs. and SS energy: 5.290 (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: 10 ===================================== Write number: 17 Temperature: 1.150000 Total energy: -426.419924 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -426.419924 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -426.632010 (E_RNA) where: Base-Base interactions energy: -295.728 where: short stacking energy: -129.693 Base-Backbone interact. energy: -0.540 local terms energy: -130.364377 where: bonds (distance) C4'-P energy: -22.977 bonds (distance) P-C4' energy: -27.882 flat angles C4'-P-C4' energy: -26.943 flat angles P-C4'-P energy: -11.413 tors. eta vs tors. theta energy: -41.150 Dist. restrs. and SS energy: 0.212 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 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: 5 ===================================== Write number: 17 Temperature: 1.250000 Total energy: -400.700105 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -400.700105 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -400.960373 (E_RNA) where: Base-Base interactions energy: -267.052 where: short stacking energy: -112.761 Base-Backbone interact. energy: -0.708 local terms energy: -133.200136 where: bonds (distance) C4'-P energy: -28.381 bonds (distance) P-C4' energy: -24.264 flat angles C4'-P-C4' energy: -27.065 flat angles P-C4'-P energy: -17.328 tors. eta vs tors. theta energy: -36.162 Dist. restrs. and SS energy: 0.260 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 17 Temperature: 1.300000 Total energy: -367.705287 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -367.705287 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -368.136569 (E_RNA) where: Base-Base interactions energy: -249.263 where: short stacking energy: -119.626 Base-Backbone interact. energy: -0.130 local terms energy: -118.743411 where: bonds (distance) C4'-P energy: -15.739 bonds (distance) P-C4' energy: -27.023 flat angles C4'-P-C4' energy: -29.920 flat angles P-C4'-P energy: -15.168 tors. eta vs tors. theta energy: -30.893 Dist. restrs. and SS energy: 0.431 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 17 Temperature: 1.350000 Total energy: -338.055096 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -338.055096 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -339.118871 (E_RNA) where: Base-Base interactions energy: -225.211 where: short stacking energy: -108.564 Base-Backbone interact. energy: 0.921 local terms energy: -114.828749 where: bonds (distance) C4'-P energy: -24.797 bonds (distance) P-C4' energy: -22.998 flat angles C4'-P-C4' energy: -22.846 flat angles P-C4'-P energy: -18.355 tors. eta vs tors. theta energy: -25.832 Dist. restrs. and SS energy: 1.064 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 18 Temperature: 0.900000 Total energy: -466.258176 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -466.258176 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -467.001670 (E_RNA) where: Base-Base interactions energy: -315.404 where: short stacking energy: -148.214 Base-Backbone interact. energy: -0.321 local terms energy: -151.277293 where: bonds (distance) C4'-P energy: -28.564 bonds (distance) P-C4' energy: -25.198 flat angles C4'-P-C4' energy: -31.022 flat angles P-C4'-P energy: -21.674 tors. eta vs tors. theta energy: -44.820 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: 2, replica: 8 ===================================== Write number: 18 Temperature: 0.950000 Total energy: -458.060464 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -458.060464 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -458.293146 (E_RNA) where: Base-Base interactions energy: -308.029 where: short stacking energy: -149.282 Base-Backbone interact. energy: -0.928 local terms energy: -149.335966 where: bonds (distance) C4'-P energy: -27.716 bonds (distance) P-C4' energy: -24.006 flat angles C4'-P-C4' energy: -32.540 flat angles P-C4'-P energy: -22.343 tors. eta vs tors. theta energy: -42.731 Dist. restrs. and SS energy: 0.233 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 18 Temperature: 1.000000 Total energy: -448.396459 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -448.396459 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -448.656698 (E_RNA) where: Base-Base interactions energy: -297.642 where: short stacking energy: -128.667 Base-Backbone interact. energy: -0.122 local terms energy: -150.892539 where: bonds (distance) C4'-P energy: -28.458 bonds (distance) P-C4' energy: -28.308 flat angles C4'-P-C4' energy: -26.448 flat angles P-C4'-P energy: -22.101 tors. eta vs tors. theta energy: -45.578 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: 9 ===================================== Write number: 18 Temperature: 1.050000 Total energy: -448.982242 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -448.982242 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -449.306378 (E_RNA) where: Base-Base interactions energy: -306.197 where: short stacking energy: -130.251 Base-Backbone interact. energy: -0.443 local terms energy: -142.666645 where: bonds (distance) C4'-P energy: -31.073 bonds (distance) P-C4' energy: -26.518 flat angles C4'-P-C4' energy: -28.424 flat angles P-C4'-P energy: -17.538 tors. eta vs tors. theta energy: -39.114 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: 10 ===================================== Write number: 18 Temperature: 1.100000 Total energy: -431.727399 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -431.727399 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -432.067664 (E_RNA) where: Base-Base interactions energy: -295.749 where: short stacking energy: -139.177 Base-Backbone interact. energy: -0.350 local terms energy: -135.968697 where: bonds (distance) C4'-P energy: -23.323 bonds (distance) P-C4' energy: -22.411 flat angles C4'-P-C4' energy: -28.866 flat angles P-C4'-P energy: -18.160 tors. eta vs tors. theta energy: -43.209 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: 1 ===================================== Write number: 18 Temperature: 1.150000 Total energy: -408.868367 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -408.868367 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -414.655827 (E_RNA) where: Base-Base interactions energy: -274.894 where: short stacking energy: -123.278 Base-Backbone interact. energy: -0.382 local terms energy: -139.379645 where: bonds (distance) C4'-P energy: -24.583 bonds (distance) P-C4' energy: -25.956 flat angles C4'-P-C4' energy: -26.059 flat angles P-C4'-P energy: -21.505 tors. eta vs tors. theta energy: -41.276 Dist. restrs. and SS energy: 5.787 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 18 Temperature: 1.200000 Total energy: -407.622573 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -407.622573 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -408.009821 (E_RNA) where: Base-Base interactions energy: -274.474 where: short stacking energy: -119.160 Base-Backbone interact. energy: -0.451 local terms energy: -133.085710 where: bonds (distance) C4'-P energy: -15.972 bonds (distance) P-C4' energy: -29.577 flat angles C4'-P-C4' energy: -28.734 flat angles P-C4'-P energy: -18.993 tors. eta vs tors. theta energy: -39.811 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: 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: 6 ===================================== Write number: 18 Temperature: 1.300000 Total energy: -355.536110 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -355.536110 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -355.647892 (E_RNA) where: Base-Base interactions energy: -238.114 where: short stacking energy: -94.829 Base-Backbone interact. energy: -0.464 local terms energy: -117.069614 where: bonds (distance) C4'-P energy: -21.425 bonds (distance) P-C4' energy: -28.968 flat angles C4'-P-C4' energy: -21.626 flat angles P-C4'-P energy: -16.271 tors. eta vs tors. theta energy: -28.779 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: 2 ===================================== Write number: 18 Temperature: 1.350000 Total energy: -331.534126 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -331.534126 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -332.209692 (E_RNA) where: Base-Base interactions energy: -229.971 where: short stacking energy: -106.410 Base-Backbone interact. energy: -0.257 local terms energy: -101.982432 where: bonds (distance) C4'-P energy: -17.455 bonds (distance) P-C4' energy: -18.984 flat angles C4'-P-C4' energy: -22.801 flat angles P-C4'-P energy: -13.815 tors. eta vs tors. theta energy: -28.927 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: 1, replica: 4 ===================================== Write number: 19 Temperature: 0.900000 Total energy: -466.611422 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -466.611422 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -466.878298 (E_RNA) where: Base-Base interactions energy: -316.195 where: short stacking energy: -147.160 Base-Backbone interact. energy: -0.254 local terms energy: -150.429076 where: bonds (distance) C4'-P energy: -25.712 bonds (distance) P-C4' energy: -30.252 flat angles C4'-P-C4' energy: -26.694 flat angles P-C4'-P energy: -22.457 tors. eta vs tors. theta energy: -45.314 Dist. restrs. and SS energy: 0.267 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 19 Temperature: 0.950000 Total energy: -471.550612 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -471.550612 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -471.624845 (E_RNA) where: Base-Base interactions energy: -315.052 where: short stacking energy: -149.108 Base-Backbone interact. energy: -0.001 local terms energy: -156.571605 where: bonds (distance) C4'-P energy: -27.035 bonds (distance) P-C4' energy: -32.434 flat angles C4'-P-C4' energy: -30.638 flat angles P-C4'-P energy: -22.330 tors. eta vs tors. theta energy: -44.135 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: 7 ===================================== Write number: 19 Temperature: 1.000000 Total energy: -453.897226 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -453.897226 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -454.748230 (E_RNA) where: Base-Base interactions energy: -307.057 where: short stacking energy: -137.201 Base-Backbone interact. energy: -0.577 local terms energy: -147.113858 where: bonds (distance) C4'-P energy: -25.182 bonds (distance) P-C4' energy: -26.349 flat angles C4'-P-C4' energy: -27.505 flat angles P-C4'-P energy: -25.108 tors. eta vs tors. theta energy: -42.970 Dist. restrs. and SS energy: 0.851 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 19 Temperature: 1.050000 Total energy: -445.875359 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -445.875359 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -446.069462 (E_RNA) where: Base-Base interactions energy: -305.239 where: short stacking energy: -126.757 Base-Backbone interact. energy: -0.471 local terms energy: -140.359810 where: bonds (distance) C4'-P energy: -24.686 bonds (distance) P-C4' energy: -27.501 flat angles C4'-P-C4' energy: -30.654 flat angles P-C4'-P energy: -18.861 tors. eta vs tors. theta energy: -38.658 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: 10 ===================================== Write number: 19 Temperature: 1.100000 Total energy: -435.918636 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -435.918636 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -437.867222 (E_RNA) where: Base-Base interactions energy: -299.721 where: short stacking energy: -141.158 Base-Backbone interact. energy: -0.639 local terms energy: -137.506455 where: bonds (distance) C4'-P energy: -28.890 bonds (distance) P-C4' energy: -22.751 flat angles C4'-P-C4' energy: -25.974 flat angles P-C4'-P energy: -17.767 tors. eta vs tors. theta energy: -42.124 Dist. restrs. and SS energy: 1.949 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 19 Temperature: 1.150000 Total energy: -438.110358 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -438.110358 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -438.256420 (E_RNA) where: Base-Base interactions energy: -298.032 where: short stacking energy: -137.093 Base-Backbone interact. energy: -0.408 local terms energy: -139.816535 where: bonds (distance) C4'-P energy: -24.556 bonds (distance) P-C4' energy: -26.957 flat angles C4'-P-C4' energy: -26.943 flat angles P-C4'-P energy: -19.604 tors. eta vs tors. theta energy: -41.756 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: 19 Temperature: 1.200000 Total energy: -393.869063 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -393.869063 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -394.974191 (E_RNA) where: Base-Base interactions energy: -265.060 where: short stacking energy: -136.523 Base-Backbone interact. energy: -0.099 local terms energy: -129.814660 where: bonds (distance) C4'-P energy: -23.292 bonds (distance) P-C4' energy: -25.522 flat angles C4'-P-C4' energy: -25.985 flat angles P-C4'-P energy: -19.181 tors. eta vs tors. theta energy: -35.836 Dist. restrs. and SS energy: 1.105 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 19 Temperature: 1.250000 Total energy: -360.275583 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -360.275583 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -360.801312 (E_RNA) where: Base-Base interactions energy: -241.333 where: short stacking energy: -112.418 Base-Backbone interact. energy: -0.321 local terms energy: -119.147927 where: bonds (distance) C4'-P energy: -23.799 bonds (distance) P-C4' energy: -17.584 flat angles C4'-P-C4' energy: -21.379 flat angles P-C4'-P energy: -20.902 tors. eta vs tors. theta energy: -35.482 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: 9, replica: 3 ===================================== Write number: 19 Temperature: 1.300000 Total energy: -360.686447 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -360.686447 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -361.105566 (E_RNA) where: Base-Base interactions energy: -240.250 where: short stacking energy: -118.788 Base-Backbone interact. energy: -1.066 local terms energy: -119.790324 where: bonds (distance) C4'-P energy: -22.578 bonds (distance) P-C4' energy: -26.744 flat angles C4'-P-C4' energy: -25.747 flat angles P-C4'-P energy: -16.695 tors. eta vs tors. theta energy: -28.026 Dist. restrs. and SS energy: 0.419 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 19 Temperature: 1.350000 Total energy: -347.377746 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -347.377746 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -347.905013 (E_RNA) where: Base-Base interactions energy: -229.325 where: short stacking energy: -107.468 Base-Backbone interact. energy: -0.101 local terms energy: -118.478762 where: bonds (distance) C4'-P energy: -18.840 bonds (distance) P-C4' energy: -28.373 flat angles C4'-P-C4' energy: -22.818 flat angles P-C4'-P energy: -20.395 tors. eta vs tors. theta energy: -28.053 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: 8 ===================================== Write number: 20 Temperature: 0.900000 Total energy: -464.534047 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -464.534047 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -464.658855 (E_RNA) where: Base-Base interactions energy: -315.341 where: short stacking energy: -143.853 Base-Backbone interact. energy: -0.267 local terms energy: -149.050993 where: bonds (distance) C4'-P energy: -24.696 bonds (distance) P-C4' energy: -28.586 flat angles C4'-P-C4' energy: -31.362 flat angles P-C4'-P energy: -21.908 tors. eta vs tors. theta energy: -42.498 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: 4 ===================================== Write number: 20 Temperature: 0.950000 Total energy: -458.224853 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -458.224853 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -458.335801 (E_RNA) where: Base-Base interactions energy: -307.798 where: short stacking energy: -135.488 Base-Backbone interact. energy: -0.074 local terms energy: -150.463508 where: bonds (distance) C4'-P energy: -26.694 bonds (distance) P-C4' energy: -27.107 flat angles C4'-P-C4' energy: -31.655 flat angles P-C4'-P energy: -22.314 tors. eta vs tors. theta energy: -42.694 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: 20 Temperature: 1.000000 Total energy: -462.863011 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -462.863011 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -463.329017 (E_RNA) where: Base-Base interactions energy: -312.359 where: short stacking energy: -144.304 Base-Backbone interact. energy: -0.167 local terms energy: -150.802837 where: bonds (distance) C4'-P energy: -29.458 bonds (distance) P-C4' energy: -32.661 flat angles C4'-P-C4' energy: -28.607 flat angles P-C4'-P energy: -13.517 tors. eta vs tors. theta energy: -46.559 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: 4, replica: 9 ===================================== Write number: 20 Temperature: 1.050000 Total energy: -441.840444 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -441.840444 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -441.923282 (E_RNA) where: Base-Base interactions energy: -307.863 where: short stacking energy: -128.088 Base-Backbone interact. energy: 1.234 local terms energy: -135.294001 where: bonds (distance) C4'-P energy: -28.731 bonds (distance) P-C4' energy: -25.328 flat angles C4'-P-C4' energy: -24.589 flat angles P-C4'-P energy: -18.688 tors. eta vs tors. theta energy: -37.958 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: 10 ===================================== Write number: 20 Temperature: 1.100000 Total energy: -437.232016 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -437.232016 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -437.453976 (E_RNA) where: Base-Base interactions energy: -298.197 where: short stacking energy: -138.382 Base-Backbone interact. energy: -0.464 local terms energy: -138.792373 where: bonds (distance) C4'-P energy: -23.645 bonds (distance) P-C4' energy: -25.745 flat angles C4'-P-C4' energy: -29.788 flat angles P-C4'-P energy: -17.651 tors. eta vs tors. theta energy: -41.964 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: 6, replica: 5 ===================================== Write number: 20 Temperature: 1.150000 Total energy: -436.667329 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -436.667329 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -437.029628 (E_RNA) where: Base-Base interactions energy: -291.373 where: short stacking energy: -127.362 Base-Backbone interact. energy: -0.008 local terms energy: -145.648636 where: bonds (distance) C4'-P energy: -24.063 bonds (distance) P-C4' energy: -29.278 flat angles C4'-P-C4' energy: -28.728 flat angles P-C4'-P energy: -18.526 tors. eta vs tors. theta energy: -45.053 Dist. restrs. and SS energy: 0.362 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 20 Temperature: 1.200000 Total energy: -381.681815 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -381.681815 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -381.950693 (E_RNA) where: Base-Base interactions energy: -267.958 where: short stacking energy: -128.451 Base-Backbone interact. energy: -0.454 local terms energy: -113.537724 where: bonds (distance) C4'-P energy: -15.118 bonds (distance) P-C4' energy: -16.869 flat angles C4'-P-C4' energy: -28.755 flat angles P-C4'-P energy: -20.481 tors. eta vs tors. theta energy: -32.314 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: 8, replica: 6 ===================================== Write number: 20 Temperature: 1.250000 Total energy: -384.083673 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -384.083673 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -384.203901 (E_RNA) where: Base-Base interactions energy: -268.241 where: short stacking energy: -108.293 Base-Backbone interact. energy: -0.422 local terms energy: -115.540668 where: bonds (distance) C4'-P energy: -22.789 bonds (distance) P-C4' energy: -16.134 flat angles C4'-P-C4' energy: -25.908 flat angles P-C4'-P energy: -14.264 tors. eta vs tors. theta energy: -36.446 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: 2 ===================================== Write number: 20 Temperature: 1.300000 Total energy: -376.611456 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -376.611456 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -376.921081 (E_RNA) where: Base-Base interactions energy: -259.980 where: short stacking energy: -124.312 Base-Backbone interact. energy: -0.179 local terms energy: -116.762156 where: bonds (distance) C4'-P energy: -17.625 bonds (distance) P-C4' energy: -22.781 flat angles C4'-P-C4' energy: -23.833 flat angles P-C4'-P energy: -16.337 tors. eta vs tors. theta energy: -36.186 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: 20 Temperature: 1.350000 Total energy: -350.035303 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -350.035303 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -351.100557 (E_RNA) where: Base-Base interactions energy: -232.455 where: short stacking energy: -113.367 Base-Backbone interact. energy: -0.792 local terms energy: -117.853748 where: bonds (distance) C4'-P energy: -27.397 bonds (distance) P-C4' energy: -19.855 flat angles C4'-P-C4' energy: -29.617 flat angles P-C4'-P energy: -9.724 tors. eta vs tors. theta energy: -31.261 Dist. restrs. and SS energy: 1.065 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 21 Temperature: 0.900000 Total energy: -462.465048 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -462.465048 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -462.740868 (E_RNA) where: Base-Base interactions energy: -304.374 where: short stacking energy: -149.295 Base-Backbone interact. energy: -1.657 local terms energy: -156.710380 where: bonds (distance) C4'-P energy: -26.871 bonds (distance) P-C4' energy: -28.418 flat angles C4'-P-C4' energy: -33.374 flat angles P-C4'-P energy: -22.569 tors. eta vs tors. theta energy: -45.478 Dist. restrs. and SS energy: 0.276 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 21 Temperature: 0.950000 Total energy: -468.098130 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -468.098130 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -469.011293 (E_RNA) where: Base-Base interactions energy: -323.091 where: short stacking energy: -150.159 Base-Backbone interact. energy: -0.011 local terms energy: -145.909567 where: bonds (distance) C4'-P energy: -27.504 bonds (distance) P-C4' energy: -24.714 flat angles C4'-P-C4' energy: -29.670 flat angles P-C4'-P energy: -20.548 tors. eta vs tors. theta energy: -43.474 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: 3, replica: 4 ===================================== Write number: 21 Temperature: 1.000000 Total energy: -452.001129 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -452.001129 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -452.104715 (E_RNA) where: Base-Base interactions energy: -302.704 where: short stacking energy: -144.126 Base-Backbone interact. energy: -0.333 local terms energy: -149.067434 where: bonds (distance) C4'-P energy: -27.649 bonds (distance) P-C4' energy: -23.337 flat angles C4'-P-C4' energy: -29.929 flat angles P-C4'-P energy: -24.659 tors. eta vs tors. theta energy: -43.493 Dist. restrs. and SS energy: 0.104 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 21 Temperature: 1.050000 Total energy: -434.861465 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -434.861465 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -435.048499 (E_RNA) where: Base-Base interactions energy: -293.608 where: short stacking energy: -118.510 Base-Backbone interact. energy: -0.292 local terms energy: -141.148553 where: bonds (distance) C4'-P energy: -31.972 bonds (distance) P-C4' energy: -27.277 flat angles C4'-P-C4' energy: -25.489 flat angles P-C4'-P energy: -22.854 tors. eta vs tors. theta energy: -33.557 Dist. restrs. and SS energy: 0.187 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 21 Temperature: 1.100000 Total energy: -443.147837 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -443.147837 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -444.648795 (E_RNA) where: Base-Base interactions energy: -306.846 where: short stacking energy: -135.854 Base-Backbone interact. energy: -0.664 local terms energy: -137.138924 where: bonds (distance) C4'-P energy: -22.679 bonds (distance) P-C4' energy: -15.758 flat angles C4'-P-C4' energy: -30.662 flat angles P-C4'-P energy: -23.814 tors. eta vs tors. theta energy: -44.225 Dist. restrs. and SS energy: 1.501 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 21 Temperature: 1.150000 Total energy: -429.574124 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -429.574124 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -430.694165 (E_RNA) where: Base-Base interactions energy: -292.607 where: short stacking energy: -135.282 Base-Backbone interact. energy: -0.017 local terms energy: -138.070116 where: bonds (distance) C4'-P energy: -24.546 bonds (distance) P-C4' energy: -24.276 flat angles C4'-P-C4' energy: -25.279 flat angles P-C4'-P energy: -19.209 tors. eta vs tors. theta energy: -44.760 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: 7, replica: 1 ===================================== Write number: 21 Temperature: 1.200000 Total energy: -389.745142 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -389.745142 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -389.808503 (E_RNA) where: Base-Base interactions energy: -257.528 where: short stacking energy: -126.708 Base-Backbone interact. energy: -0.326 local terms energy: -131.955106 where: bonds (distance) C4'-P energy: -27.293 bonds (distance) P-C4' energy: -20.347 flat angles C4'-P-C4' energy: -27.165 flat angles P-C4'-P energy: -20.060 tors. eta vs tors. theta energy: -37.090 Dist. restrs. and SS energy: 0.063 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 21 Temperature: 1.250000 Total energy: -381.757142 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -381.757142 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -381.948189 (E_RNA) where: Base-Base interactions energy: -256.324 where: short stacking energy: -116.935 Base-Backbone interact. energy: -1.255 local terms energy: -124.368733 where: bonds (distance) C4'-P energy: -23.115 bonds (distance) P-C4' energy: -20.674 flat angles C4'-P-C4' energy: -26.439 flat angles P-C4'-P energy: -20.162 tors. eta vs tors. theta energy: -33.979 Dist. restrs. and SS energy: 0.191 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 21 Temperature: 1.300000 Total energy: -372.677192 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -372.677192 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -373.280816 (E_RNA) where: Base-Base interactions energy: -247.895 where: short stacking energy: -113.409 Base-Backbone interact. energy: -0.160 local terms energy: -125.225604 where: bonds (distance) C4'-P energy: -20.869 bonds (distance) P-C4' energy: -21.157 flat angles C4'-P-C4' energy: -28.347 flat angles P-C4'-P energy: -20.058 tors. eta vs tors. theta energy: -34.794 Dist. restrs. and SS energy: 0.604 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 21 Temperature: 1.350000 Total energy: -349.288993 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -349.288993 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -349.622140 (E_RNA) where: Base-Base interactions energy: -238.404 where: short stacking energy: -99.830 Base-Backbone interact. energy: -0.905 local terms energy: -110.313332 where: bonds (distance) C4'-P energy: -19.031 bonds (distance) P-C4' energy: -17.148 flat angles C4'-P-C4' energy: -27.523 flat angles P-C4'-P energy: -18.209 tors. eta vs tors. theta energy: -28.402 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: 8 ===================================== Write number: 22 Temperature: 0.900000 Total energy: -472.537597 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -472.537597 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -472.731991 (E_RNA) where: Base-Base interactions energy: -313.748 where: short stacking energy: -155.215 Base-Backbone interact. energy: -0.873 local terms energy: -158.111405 where: bonds (distance) C4'-P energy: -27.988 bonds (distance) P-C4' energy: -28.585 flat angles C4'-P-C4' energy: -32.096 flat angles P-C4'-P energy: -24.735 tors. eta vs tors. theta energy: -44.708 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: 7 ===================================== Write number: 22 Temperature: 0.950000 Total energy: -463.952469 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -463.952469 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -465.280156 (E_RNA) where: Base-Base interactions energy: -315.025 where: short stacking energy: -144.429 Base-Backbone interact. energy: 0.360 local terms energy: -150.615342 where: bonds (distance) C4'-P energy: -25.337 bonds (distance) P-C4' energy: -30.137 flat angles C4'-P-C4' energy: -28.857 flat angles P-C4'-P energy: -23.093 tors. eta vs tors. theta energy: -43.191 Dist. restrs. and SS energy: 1.328 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 22 Temperature: 1.000000 Total energy: -458.301983 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -458.301983 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -458.437481 (E_RNA) where: Base-Base interactions energy: -324.299 where: short stacking energy: -129.647 Base-Backbone interact. energy: -0.663 local terms energy: -133.475435 where: bonds (distance) C4'-P energy: -25.206 bonds (distance) P-C4' energy: -25.835 flat angles C4'-P-C4' energy: -28.987 flat angles P-C4'-P energy: -20.321 tors. eta vs tors. theta energy: -33.125 Dist. restrs. and SS energy: 0.135 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 22 Temperature: 1.050000 Total energy: -448.113085 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -448.113085 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -448.252484 (E_RNA) where: Base-Base interactions energy: -303.960 where: short stacking energy: -141.509 Base-Backbone interact. energy: -0.089 local terms energy: -144.203601 where: bonds (distance) C4'-P energy: -22.342 bonds (distance) P-C4' energy: -25.484 flat angles C4'-P-C4' energy: -33.378 flat angles P-C4'-P energy: -18.555 tors. eta vs tors. theta energy: -44.445 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: 5 ===================================== Write number: 22 Temperature: 1.100000 Total energy: -432.712246 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -432.712246 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -434.583026 (E_RNA) where: Base-Base interactions energy: -293.102 where: short stacking energy: -141.685 Base-Backbone interact. energy: -0.177 local terms energy: -141.303990 where: bonds (distance) C4'-P energy: -26.895 bonds (distance) P-C4' energy: -20.272 flat angles C4'-P-C4' energy: -27.266 flat angles P-C4'-P energy: -20.513 tors. eta vs tors. theta energy: -46.358 Dist. restrs. and SS energy: 1.871 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 22 Temperature: 1.150000 Total energy: -426.061884 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -426.061884 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -426.273023 (E_RNA) where: Base-Base interactions energy: -299.024 where: short stacking energy: -149.783 Base-Backbone interact. energy: -0.078 local terms energy: -127.171646 where: bonds (distance) C4'-P energy: -19.618 bonds (distance) P-C4' energy: -23.141 flat angles C4'-P-C4' energy: -22.929 flat angles P-C4'-P energy: -16.204 tors. eta vs tors. theta energy: -45.280 Dist. restrs. and SS energy: 0.211 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 22 Temperature: 1.200000 Total energy: -379.070511 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -379.070511 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -379.221240 (E_RNA) where: Base-Base interactions energy: -259.027 where: short stacking energy: -112.300 Base-Backbone interact. energy: -1.231 local terms energy: -118.962873 where: bonds (distance) C4'-P energy: -20.358 bonds (distance) P-C4' energy: -25.665 flat angles C4'-P-C4' energy: -25.187 flat angles P-C4'-P energy: -17.727 tors. eta vs tors. theta energy: -30.026 Dist. restrs. and SS energy: 0.151 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 22 Temperature: 1.250000 Total energy: -369.944001 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -369.944001 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -370.297739 (E_RNA) where: Base-Base interactions energy: -248.351 where: short stacking energy: -106.937 Base-Backbone interact. energy: -0.160 local terms energy: -121.785841 where: bonds (distance) C4'-P energy: -25.735 bonds (distance) P-C4' energy: -24.223 flat angles C4'-P-C4' energy: -21.133 flat angles P-C4'-P energy: -20.210 tors. eta vs tors. theta energy: -30.485 Dist. restrs. and SS energy: 0.354 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 22 Temperature: 1.300000 Total energy: -358.694813 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -358.694813 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -359.266947 (E_RNA) where: Base-Base interactions energy: -245.770 where: short stacking energy: -110.830 Base-Backbone interact. energy: -0.073 local terms energy: -113.423841 where: bonds (distance) C4'-P energy: -21.939 bonds (distance) P-C4' energy: -25.526 flat angles C4'-P-C4' energy: -23.008 flat angles P-C4'-P energy: -13.421 tors. eta vs tors. theta energy: -29.530 Dist. restrs. and SS energy: 0.572 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 22 Temperature: 1.350000 Total energy: -333.514302 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -333.514302 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -333.553453 (E_RNA) where: Base-Base interactions energy: -224.295 where: short stacking energy: -106.552 Base-Backbone interact. energy: -1.019 local terms energy: -108.239269 where: bonds (distance) C4'-P energy: -13.740 bonds (distance) P-C4' energy: -28.642 flat angles C4'-P-C4' energy: -23.918 flat angles P-C4'-P energy: -13.905 tors. eta vs tors. theta energy: -28.034 Dist. restrs. and SS energy: 0.039 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 23 Temperature: 0.900000 Total energy: -470.041283 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -470.041283 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -470.242522 (E_RNA) where: Base-Base interactions energy: -320.411 where: short stacking energy: -151.371 Base-Backbone interact. energy: -0.015 local terms energy: -149.816349 where: bonds (distance) C4'-P energy: -24.387 bonds (distance) P-C4' energy: -32.130 flat angles C4'-P-C4' energy: -31.189 flat angles P-C4'-P energy: -18.705 tors. eta vs tors. theta energy: -43.405 Dist. restrs. and SS energy: 0.201 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 23 Temperature: 0.950000 Total energy: -465.277987 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -465.277987 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -465.439368 (E_RNA) where: Base-Base interactions energy: -313.311 where: short stacking energy: -153.693 Base-Backbone interact. energy: -0.482 local terms energy: -151.646527 where: bonds (distance) C4'-P energy: -24.055 bonds (distance) P-C4' energy: -30.589 flat angles C4'-P-C4' energy: -27.411 flat angles P-C4'-P energy: -23.622 tors. eta vs tors. theta energy: -45.969 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: 9 ===================================== Write number: 23 Temperature: 1.000000 Total energy: -455.755065 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -455.755065 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -455.844834 (E_RNA) where: Base-Base interactions energy: -327.043 where: short stacking energy: -133.509 Base-Backbone interact. energy: -0.552 local terms energy: -128.249981 where: bonds (distance) C4'-P energy: -20.722 bonds (distance) P-C4' energy: -27.998 flat angles C4'-P-C4' energy: -25.319 flat angles P-C4'-P energy: -17.694 tors. eta vs tors. theta energy: -36.517 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: 5 ===================================== Write number: 23 Temperature: 1.050000 Total energy: -445.453556 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -445.453556 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -445.829357 (E_RNA) where: Base-Base interactions energy: -303.856 where: short stacking energy: -132.657 Base-Backbone interact. energy: -0.272 local terms energy: -141.700841 where: bonds (distance) C4'-P energy: -25.458 bonds (distance) P-C4' energy: -30.196 flat angles C4'-P-C4' energy: -25.852 flat angles P-C4'-P energy: -19.179 tors. eta vs tors. theta energy: -41.016 Dist. restrs. and SS energy: 0.376 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 23 Temperature: 1.100000 Total energy: -434.168776 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -434.168776 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -434.236468 (E_RNA) where: Base-Base interactions energy: -294.572 where: short stacking energy: -134.096 Base-Backbone interact. energy: -0.001 local terms energy: -139.663303 where: bonds (distance) C4'-P energy: -19.430 bonds (distance) P-C4' energy: -25.177 flat angles C4'-P-C4' energy: -28.234 flat angles P-C4'-P energy: -21.524 tors. eta vs tors. theta energy: -45.299 Dist. restrs. and SS energy: 0.068 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 23 Temperature: 1.150000 Total energy: -429.451067 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -429.451067 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -429.507677 (E_RNA) where: Base-Base interactions energy: -297.658 where: short stacking energy: -125.947 Base-Backbone interact. energy: -0.190 local terms energy: -131.660082 where: bonds (distance) C4'-P energy: -21.637 bonds (distance) P-C4' energy: -27.355 flat angles C4'-P-C4' energy: -29.839 flat angles P-C4'-P energy: -18.938 tors. eta vs tors. theta energy: -33.891 Dist. restrs. and SS energy: 0.057 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 23 Temperature: 1.200000 Total energy: -407.898685 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -407.898685 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -408.121989 (E_RNA) where: Base-Base interactions energy: -270.536 where: short stacking energy: -114.632 Base-Backbone interact. energy: -0.184 local terms energy: -137.402446 where: bonds (distance) C4'-P energy: -24.945 bonds (distance) P-C4' energy: -29.006 flat angles C4'-P-C4' energy: -25.875 flat angles P-C4'-P energy: -18.444 tors. eta vs tors. theta energy: -39.133 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: 6 ===================================== Write number: 23 Temperature: 1.250000 Total energy: -359.063000 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -359.063000 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -359.151016 (E_RNA) where: Base-Base interactions energy: -242.876 where: short stacking energy: -108.973 Base-Backbone interact. energy: -0.758 local terms energy: -115.517216 where: bonds (distance) C4'-P energy: -22.028 bonds (distance) P-C4' energy: -20.034 flat angles C4'-P-C4' energy: -22.539 flat angles P-C4'-P energy: -15.679 tors. eta vs tors. theta energy: -35.237 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: 9, replica: 1 ===================================== Write number: 23 Temperature: 1.300000 Total energy: -359.778931 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -359.778931 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -359.877962 (E_RNA) where: Base-Base interactions energy: -231.693 where: short stacking energy: -118.467 Base-Backbone interact. energy: -0.210 local terms energy: -127.974611 where: bonds (distance) C4'-P energy: -27.204 bonds (distance) P-C4' energy: -26.264 flat angles C4'-P-C4' energy: -29.568 flat angles P-C4'-P energy: -16.200 tors. eta vs tors. theta energy: -28.740 Dist. restrs. and SS energy: 0.099 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 23 Temperature: 1.350000 Total energy: -347.389561 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -347.389561 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -347.467846 (E_RNA) where: Base-Base interactions energy: -227.003 where: short stacking energy: -106.682 Base-Backbone interact. energy: -0.046 local terms energy: -120.418310 where: bonds (distance) C4'-P energy: -20.401 bonds (distance) P-C4' energy: -22.008 flat angles C4'-P-C4' energy: -25.140 flat angles P-C4'-P energy: -19.620 tors. eta vs tors. theta energy: -33.249 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: 8 ===================================== Write number: 24 Temperature: 0.900000 Total energy: -473.261420 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -473.261420 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -473.372901 (E_RNA) where: Base-Base interactions energy: -318.487 where: short stacking energy: -158.298 Base-Backbone interact. energy: -0.001 local terms energy: -154.884961 where: bonds (distance) C4'-P energy: -30.473 bonds (distance) P-C4' energy: -27.325 flat angles C4'-P-C4' energy: -31.351 flat angles P-C4'-P energy: -21.104 tors. eta vs tors. theta energy: -44.632 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: 24 Temperature: 0.950000 Total energy: -456.769948 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -456.769948 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -457.422886 (E_RNA) where: Base-Base interactions energy: -308.355 where: short stacking energy: -146.996 Base-Backbone interact. energy: -0.064 local terms energy: -149.004223 where: bonds (distance) C4'-P energy: -22.999 bonds (distance) P-C4' energy: -24.142 flat angles C4'-P-C4' energy: -31.776 flat angles P-C4'-P energy: -23.709 tors. eta vs tors. theta energy: -46.378 Dist. restrs. and SS energy: 0.653 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 24 Temperature: 1.000000 Total energy: -445.966540 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -445.966540 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -446.072456 (E_RNA) where: Base-Base interactions energy: -298.582 where: short stacking energy: -144.824 Base-Backbone interact. energy: -0.002 local terms energy: -147.488678 where: bonds (distance) C4'-P energy: -23.515 bonds (distance) P-C4' energy: -24.557 flat angles C4'-P-C4' energy: -29.901 flat angles P-C4'-P energy: -23.340 tors. eta vs tors. theta energy: -46.177 Dist. restrs. and SS energy: 0.106 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 24 Temperature: 1.050000 Total energy: -443.646342 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -443.646342 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -443.811337 (E_RNA) where: Base-Base interactions energy: -304.591 where: short stacking energy: -137.485 Base-Backbone interact. energy: -0.298 local terms energy: -138.922312 where: bonds (distance) C4'-P energy: -18.811 bonds (distance) P-C4' energy: -25.004 flat angles C4'-P-C4' energy: -33.172 flat angles P-C4'-P energy: -21.748 tors. eta vs tors. theta energy: -40.187 Dist. restrs. and SS energy: 0.165 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 24 Temperature: 1.100000 Total energy: -431.467307 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -431.467307 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -431.579801 (E_RNA) where: Base-Base interactions energy: -306.881 where: short stacking energy: -130.253 Base-Backbone interact. energy: -0.149 local terms energy: -124.549581 where: bonds (distance) C4'-P energy: -14.878 bonds (distance) P-C4' energy: -18.107 flat angles C4'-P-C4' energy: -29.567 flat angles P-C4'-P energy: -22.476 tors. eta vs tors. theta energy: -39.521 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: 4 ===================================== Write number: 24 Temperature: 1.150000 Total energy: -417.158003 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -417.158003 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -417.422277 (E_RNA) where: Base-Base interactions energy: -278.553 where: short stacking energy: -125.728 Base-Backbone interact. energy: -0.014 local terms energy: -138.854679 where: bonds (distance) C4'-P energy: -22.292 bonds (distance) P-C4' energy: -25.775 flat angles C4'-P-C4' energy: -27.687 flat angles P-C4'-P energy: -20.937 tors. eta vs tors. theta energy: -42.164 Dist. restrs. and SS energy: 0.264 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 24 Temperature: 1.200000 Total energy: -414.737740 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -414.737740 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -415.008681 (E_RNA) where: Base-Base interactions energy: -285.137 where: short stacking energy: -130.731 Base-Backbone interact. energy: -0.322 local terms energy: -129.549945 where: bonds (distance) C4'-P energy: -23.296 bonds (distance) P-C4' energy: -20.721 flat angles C4'-P-C4' energy: -28.195 flat angles P-C4'-P energy: -16.647 tors. eta vs tors. theta energy: -40.690 Dist. restrs. and SS energy: 0.271 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 24 Temperature: 1.250000 Total energy: -371.974854 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -371.974854 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -372.556510 (E_RNA) where: Base-Base interactions energy: -255.014 where: short stacking energy: -119.531 Base-Backbone interact. energy: -0.847 local terms energy: -116.695794 where: bonds (distance) C4'-P energy: -21.289 bonds (distance) P-C4' energy: -18.245 flat angles C4'-P-C4' energy: -26.246 flat angles P-C4'-P energy: -16.264 tors. eta vs tors. theta energy: -34.651 Dist. restrs. and SS energy: 0.582 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 24 Temperature: 1.300000 Total energy: -348.652390 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -348.652390 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -349.698343 (E_RNA) where: Base-Base interactions energy: -232.794 where: short stacking energy: -100.788 Base-Backbone interact. energy: -0.240 local terms energy: -116.664476 where: bonds (distance) C4'-P energy: -19.323 bonds (distance) P-C4' energy: -20.826 flat angles C4'-P-C4' energy: -26.446 flat angles P-C4'-P energy: -17.484 tors. eta vs tors. theta energy: -32.585 Dist. restrs. and SS energy: 1.046 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 24 Temperature: 1.350000 Total energy: -348.963976 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -348.963976 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -349.632008 (E_RNA) where: Base-Base interactions energy: -237.922 where: short stacking energy: -104.424 Base-Backbone interact. energy: -0.593 local terms energy: -111.116561 where: bonds (distance) C4'-P energy: -19.592 bonds (distance) P-C4' energy: -22.320 flat angles C4'-P-C4' energy: -26.039 flat angles P-C4'-P energy: -11.959 tors. eta vs tors. theta energy: -31.207 Dist. restrs. and SS energy: 0.668 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 25 Temperature: 0.900000 Total energy: -465.547185 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -465.547185 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -467.761947 (E_RNA) where: Base-Base interactions energy: -311.436 where: short stacking energy: -152.334 Base-Backbone interact. energy: -0.609 local terms energy: -155.717346 where: bonds (distance) C4'-P energy: -29.782 bonds (distance) P-C4' energy: -26.623 flat angles C4'-P-C4' energy: -31.986 flat angles P-C4'-P energy: -19.259 tors. eta vs tors. theta energy: -48.067 Dist. restrs. and SS energy: 2.215 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 25 Temperature: 0.950000 Total energy: -458.497356 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -458.497356 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -459.233238 (E_RNA) where: Base-Base interactions energy: -318.444 where: short stacking energy: -143.073 Base-Backbone interact. energy: -0.006 local terms energy: -140.783238 where: bonds (distance) C4'-P energy: -29.074 bonds (distance) P-C4' energy: -28.137 flat angles C4'-P-C4' energy: -22.859 flat angles P-C4'-P energy: -16.701 tors. eta vs tors. theta energy: -44.013 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: 3, replica: 5 ===================================== Write number: 25 Temperature: 1.000000 Total energy: -452.371701 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -452.371701 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -452.436031 (E_RNA) where: Base-Base interactions energy: -308.870 where: short stacking energy: -138.536 Base-Backbone interact. energy: -0.109 local terms energy: -143.457782 where: bonds (distance) C4'-P energy: -24.225 bonds (distance) P-C4' energy: -28.923 flat angles C4'-P-C4' energy: -28.894 flat angles P-C4'-P energy: -20.728 tors. eta vs tors. theta energy: -40.688 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: 25 Temperature: 1.050000 Total energy: -444.952642 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -444.952642 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -445.164565 (E_RNA) where: Base-Base interactions energy: -307.923 where: short stacking energy: -138.270 Base-Backbone interact. energy: -0.107 local terms energy: -137.135075 where: bonds (distance) C4'-P energy: -26.287 bonds (distance) P-C4' energy: -21.910 flat angles C4'-P-C4' energy: -26.386 flat angles P-C4'-P energy: -21.385 tors. eta vs tors. theta energy: -41.167 Dist. restrs. and SS energy: 0.212 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 25 Temperature: 1.100000 Total energy: -430.776916 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -430.776916 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -431.046822 (E_RNA) where: Base-Base interactions energy: -294.133 where: short stacking energy: -118.150 Base-Backbone interact. energy: -0.953 local terms energy: -135.960728 where: bonds (distance) C4'-P energy: -26.391 bonds (distance) P-C4' energy: -27.315 flat angles C4'-P-C4' energy: -30.060 flat angles P-C4'-P energy: -16.080 tors. eta vs tors. theta energy: -36.115 Dist. restrs. and SS energy: 0.270 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 25 Temperature: 1.150000 Total energy: -424.915288 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -424.915288 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -425.825110 (E_RNA) where: Base-Base interactions energy: -304.946 where: short stacking energy: -126.317 Base-Backbone interact. energy: 0.140 local terms energy: -121.019660 where: bonds (distance) C4'-P energy: -16.586 bonds (distance) P-C4' energy: -22.319 flat angles C4'-P-C4' energy: -25.436 flat angles P-C4'-P energy: -15.828 tors. eta vs tors. theta energy: -40.850 Dist. restrs. and SS energy: 0.910 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 25 Temperature: 1.200000 Total energy: -385.073942 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -385.073942 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -385.347038 (E_RNA) where: Base-Base interactions energy: -254.155 where: short stacking energy: -122.248 Base-Backbone interact. energy: -0.104 local terms energy: -131.088342 where: bonds (distance) C4'-P energy: -27.426 bonds (distance) P-C4' energy: -25.262 flat angles C4'-P-C4' energy: -24.121 flat angles P-C4'-P energy: -15.850 tors. eta vs tors. theta energy: -38.430 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: 25 Temperature: 1.250000 Total energy: -366.060783 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -366.060783 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -366.293128 (E_RNA) where: Base-Base interactions energy: -244.946 where: short stacking energy: -109.792 Base-Backbone interact. energy: -0.167 local terms energy: -121.180496 where: bonds (distance) C4'-P energy: -21.440 bonds (distance) P-C4' energy: -18.878 flat angles C4'-P-C4' energy: -29.984 flat angles P-C4'-P energy: -17.294 tors. eta vs tors. theta energy: -33.586 Dist. restrs. and SS energy: 0.232 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 25 Temperature: 1.300000 Total energy: -362.438447 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -362.438447 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -362.669363 (E_RNA) where: Base-Base interactions energy: -233.629 where: short stacking energy: -115.333 Base-Backbone interact. energy: -0.236 local terms energy: -128.805110 where: bonds (distance) C4'-P energy: -18.003 bonds (distance) P-C4' energy: -23.086 flat angles C4'-P-C4' energy: -29.928 flat angles P-C4'-P energy: -20.053 tors. eta vs tors. theta energy: -37.736 Dist. restrs. and SS energy: 0.231 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 25 Temperature: 1.350000 Total energy: -356.625427 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -356.625427 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -356.924855 (E_RNA) where: Base-Base interactions energy: -238.983 where: short stacking energy: -123.093 Base-Backbone interact. energy: -0.081 local terms energy: -117.861474 where: bonds (distance) C4'-P energy: -12.586 bonds (distance) P-C4' energy: -23.653 flat angles C4'-P-C4' energy: -28.027 flat angles P-C4'-P energy: -16.346 tors. eta vs tors. theta energy: -37.250 Dist. restrs. and SS energy: 0.299 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 26 Temperature: 0.900000 Total energy: -468.722533 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -468.722533 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -470.785829 (E_RNA) where: Base-Base interactions energy: -330.265 where: short stacking energy: -151.919 Base-Backbone interact. energy: -0.787 local terms energy: -139.734146 where: bonds (distance) C4'-P energy: -22.826 bonds (distance) P-C4' energy: -23.841 flat angles C4'-P-C4' energy: -29.403 flat angles P-C4'-P energy: -16.234 tors. eta vs tors. theta energy: -47.430 Dist. restrs. and SS energy: 2.063 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 26 Temperature: 0.950000 Total energy: -460.691952 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -460.691952 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -461.470999 (E_RNA) where: Base-Base interactions energy: -319.416 where: short stacking energy: -155.250 Base-Backbone interact. energy: -0.031 local terms energy: -142.024693 where: bonds (distance) C4'-P energy: -17.012 bonds (distance) P-C4' energy: -27.441 flat angles C4'-P-C4' energy: -29.404 flat angles P-C4'-P energy: -23.792 tors. eta vs tors. theta energy: -44.376 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: 3, replica: 5 ===================================== Write number: 26 Temperature: 1.000000 Total energy: -446.116749 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -446.116749 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -446.446936 (E_RNA) where: Base-Base interactions energy: -304.876 where: short stacking energy: -141.100 Base-Backbone interact. energy: -0.014 local terms energy: -141.556866 where: bonds (distance) C4'-P energy: -24.528 bonds (distance) P-C4' energy: -20.860 flat angles C4'-P-C4' energy: -31.471 flat angles P-C4'-P energy: -21.465 tors. eta vs tors. theta energy: -43.233 Dist. restrs. and SS energy: 0.330 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 26 Temperature: 1.050000 Total energy: -442.395335 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -442.395335 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -442.595922 (E_RNA) where: Base-Base interactions energy: -297.652 where: short stacking energy: -138.382 Base-Backbone interact. energy: -0.016 local terms energy: -144.928394 where: bonds (distance) C4'-P energy: -28.427 bonds (distance) P-C4' energy: -23.621 flat angles C4'-P-C4' energy: -27.133 flat angles P-C4'-P energy: -22.882 tors. eta vs tors. theta energy: -42.866 Dist. restrs. and SS energy: 0.201 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 26 Temperature: 1.100000 Total energy: -426.386964 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -426.386964 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -428.616311 (E_RNA) where: Base-Base interactions energy: -285.429 where: short stacking energy: -129.170 Base-Backbone interact. energy: -0.121 local terms energy: -143.065750 where: bonds (distance) C4'-P energy: -27.259 bonds (distance) P-C4' energy: -25.299 flat angles C4'-P-C4' energy: -26.471 flat angles P-C4'-P energy: -22.539 tors. eta vs tors. theta energy: -41.497 Dist. restrs. and SS energy: 2.229 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 26 Temperature: 1.150000 Total energy: -436.934842 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -436.934842 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -437.040027 (E_RNA) where: Base-Base interactions energy: -297.498 where: short stacking energy: -143.324 Base-Backbone interact. energy: -0.216 local terms energy: -139.325530 where: bonds (distance) C4'-P energy: -21.036 bonds (distance) P-C4' energy: -23.430 flat angles C4'-P-C4' energy: -30.538 flat angles P-C4'-P energy: -21.763 tors. eta vs tors. theta energy: -42.559 Dist. restrs. and SS energy: 0.105 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 26 Temperature: 1.200000 Total energy: -401.821900 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -401.821900 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -402.231219 (E_RNA) where: Base-Base interactions energy: -274.757 where: short stacking energy: -112.947 Base-Backbone interact. energy: -0.954 local terms energy: -126.520055 where: bonds (distance) C4'-P energy: -23.338 bonds (distance) P-C4' energy: -25.383 flat angles C4'-P-C4' energy: -27.450 flat angles P-C4'-P energy: -19.802 tors. eta vs tors. theta energy: -30.548 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: 8, replica: 3 ===================================== Write number: 26 Temperature: 1.250000 Total energy: -381.699428 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -381.699428 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -382.016592 (E_RNA) where: Base-Base interactions energy: -254.849 where: short stacking energy: -103.551 Base-Backbone interact. energy: -0.357 local terms energy: -126.810926 where: bonds (distance) C4'-P energy: -17.375 bonds (distance) P-C4' energy: -30.542 flat angles C4'-P-C4' energy: -21.046 flat angles P-C4'-P energy: -17.792 tors. eta vs tors. theta energy: -40.056 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: 1 ===================================== Write number: 26 Temperature: 1.300000 Total energy: -349.974784 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -349.974784 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -350.205501 (E_RNA) where: Base-Base interactions energy: -229.720 where: short stacking energy: -109.920 Base-Backbone interact. energy: -0.539 local terms energy: -119.946369 where: bonds (distance) C4'-P energy: -26.701 bonds (distance) P-C4' energy: -23.106 flat angles C4'-P-C4' energy: -21.414 flat angles P-C4'-P energy: -13.020 tors. eta vs tors. theta energy: -35.704 Dist. restrs. and SS energy: 0.231 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 26 Temperature: 1.350000 Total energy: -359.328885 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -359.328885 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -359.843290 (E_RNA) where: Base-Base interactions energy: -251.360 where: short stacking energy: -120.440 Base-Backbone interact. energy: -0.132 local terms energy: -108.351839 where: bonds (distance) C4'-P energy: -21.301 bonds (distance) P-C4' energy: -22.108 flat angles C4'-P-C4' energy: -21.529 flat angles P-C4'-P energy: -9.392 tors. eta vs tors. theta energy: -34.022 Dist. restrs. and SS energy: 0.514 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 27 Temperature: 0.900000 Total energy: -470.772925 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -470.772925 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -471.810747 (E_RNA) where: Base-Base interactions energy: -320.293 where: short stacking energy: -147.682 Base-Backbone interact. energy: -0.040 local terms energy: -151.477655 where: bonds (distance) C4'-P energy: -29.326 bonds (distance) P-C4' energy: -29.160 flat angles C4'-P-C4' energy: -27.388 flat angles P-C4'-P energy: -21.986 tors. eta vs tors. theta energy: -43.618 Dist. restrs. and SS energy: 1.038 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 27 Temperature: 0.950000 Total energy: -457.850350 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -457.850350 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -459.275110 (E_RNA) where: Base-Base interactions energy: -306.761 where: short stacking energy: -148.144 Base-Backbone interact. energy: 0.008 local terms energy: -152.522784 where: bonds (distance) C4'-P energy: -24.800 bonds (distance) P-C4' energy: -27.074 flat angles C4'-P-C4' energy: -32.317 flat angles P-C4'-P energy: -22.609 tors. eta vs tors. theta energy: -45.722 Dist. restrs. and SS energy: 1.425 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 27 Temperature: 1.000000 Total energy: -456.744869 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -456.744869 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -456.871836 (E_RNA) where: Base-Base interactions energy: -309.326 where: short stacking energy: -153.955 Base-Backbone interact. energy: -0.481 local terms energy: -147.065322 where: bonds (distance) C4'-P energy: -22.561 bonds (distance) P-C4' energy: -27.098 flat angles C4'-P-C4' energy: -28.724 flat angles P-C4'-P energy: -22.064 tors. eta vs tors. theta energy: -46.617 Dist. restrs. and SS energy: 0.127 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 27 Temperature: 1.050000 Total energy: -443.187314 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -443.187314 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -443.344051 (E_RNA) where: Base-Base interactions energy: -302.914 where: short stacking energy: -130.062 Base-Backbone interact. energy: -0.019 local terms energy: -140.411331 where: bonds (distance) C4'-P energy: -24.299 bonds (distance) P-C4' energy: -26.315 flat angles C4'-P-C4' energy: -28.612 flat angles P-C4'-P energy: -20.818 tors. eta vs tors. theta energy: -40.368 Dist. restrs. and SS energy: 0.157 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 27 Temperature: 1.100000 Total energy: -423.799076 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -423.799076 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -424.178329 (E_RNA) where: Base-Base interactions energy: -285.150 where: short stacking energy: -128.422 Base-Backbone interact. energy: -0.411 local terms energy: -138.617126 where: bonds (distance) C4'-P energy: -25.021 bonds (distance) P-C4' energy: -25.423 flat angles C4'-P-C4' energy: -28.175 flat angles P-C4'-P energy: -21.287 tors. eta vs tors. theta energy: -38.712 Dist. restrs. and SS energy: 0.379 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 27 Temperature: 1.150000 Total energy: -420.562427 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -420.562427 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -420.688606 (E_RNA) where: Base-Base interactions energy: -270.171 where: short stacking energy: -133.380 Base-Backbone interact. energy: -0.838 local terms energy: -149.678935 where: bonds (distance) C4'-P energy: -20.769 bonds (distance) P-C4' energy: -29.238 flat angles C4'-P-C4' energy: -30.826 flat angles P-C4'-P energy: -22.533 tors. eta vs tors. theta energy: -46.313 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: 9 ===================================== Write number: 27 Temperature: 1.200000 Total energy: -390.931967 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -390.931967 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -391.057571 (E_RNA) where: Base-Base interactions energy: -265.780 where: short stacking energy: -130.532 Base-Backbone interact. energy: -0.001 local terms energy: -125.275869 where: bonds (distance) C4'-P energy: -22.846 bonds (distance) P-C4' energy: -30.464 flat angles C4'-P-C4' energy: -23.795 flat angles P-C4'-P energy: -11.402 tors. eta vs tors. theta energy: -36.770 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: 1 ===================================== Write number: 27 Temperature: 1.250000 Total energy: -367.123474 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -367.123474 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -367.196423 (E_RNA) where: Base-Base interactions energy: -243.649 where: short stacking energy: -115.374 Base-Backbone interact. energy: -0.384 local terms energy: -123.163455 where: bonds (distance) C4'-P energy: -22.841 bonds (distance) P-C4' energy: -30.338 flat angles C4'-P-C4' energy: -27.365 flat angles P-C4'-P energy: -12.502 tors. eta vs tors. theta energy: -30.117 Dist. restrs. and SS energy: 0.073 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 27 Temperature: 1.300000 Total energy: -353.225187 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -353.225187 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -353.251949 (E_RNA) where: Base-Base interactions energy: -242.757 where: short stacking energy: -108.837 Base-Backbone interact. energy: -0.106 local terms energy: -110.388969 where: bonds (distance) C4'-P energy: -21.525 bonds (distance) P-C4' energy: -22.323 flat angles C4'-P-C4' energy: -20.158 flat angles P-C4'-P energy: -12.908 tors. eta vs tors. theta energy: -33.475 Dist. restrs. and SS energy: 0.027 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 27 Temperature: 1.350000 Total energy: -348.499653 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -348.499653 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -348.870207 (E_RNA) where: Base-Base interactions energy: -226.344 where: short stacking energy: -102.690 Base-Backbone interact. energy: -0.077 local terms energy: -122.449094 where: bonds (distance) C4'-P energy: -21.983 bonds (distance) P-C4' energy: -17.782 flat angles C4'-P-C4' energy: -27.852 flat angles P-C4'-P energy: -22.898 tors. eta vs tors. theta energy: -31.934 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: 7 ===================================== Write number: 28 Temperature: 0.900000 Total energy: -462.871538 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -462.871538 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -463.166961 (E_RNA) where: Base-Base interactions energy: -307.980 where: short stacking energy: -131.817 Base-Backbone interact. energy: -1.689 local terms energy: -153.497613 where: bonds (distance) C4'-P energy: -29.889 bonds (distance) P-C4' energy: -29.357 flat angles C4'-P-C4' energy: -28.658 flat angles P-C4'-P energy: -24.244 tors. eta vs tors. theta energy: -41.350 Dist. restrs. and SS energy: 0.295 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 28 Temperature: 0.950000 Total energy: -466.658260 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -466.658260 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -467.777764 (E_RNA) where: Base-Base interactions energy: -315.643 where: short stacking energy: -142.872 Base-Backbone interact. energy: 0.829 local terms energy: -152.964091 where: bonds (distance) C4'-P energy: -26.627 bonds (distance) P-C4' energy: -30.686 flat angles C4'-P-C4' energy: -29.801 flat angles P-C4'-P energy: -22.968 tors. eta vs tors. theta energy: -42.883 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: 3, replica: 2 ===================================== Write number: 28 Temperature: 1.000000 Total energy: -457.512093 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -457.512093 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -457.628548 (E_RNA) where: Base-Base interactions energy: -303.169 where: short stacking energy: -144.630 Base-Backbone interact. energy: -0.002 local terms energy: -154.457272 where: bonds (distance) C4'-P energy: -30.361 bonds (distance) P-C4' energy: -27.108 flat angles C4'-P-C4' energy: -31.666 flat angles P-C4'-P energy: -20.410 tors. eta vs tors. theta energy: -44.913 Dist. restrs. and SS energy: 0.116 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 28 Temperature: 1.050000 Total energy: -452.432608 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -452.432608 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -452.477480 (E_RNA) where: Base-Base interactions energy: -301.793 where: short stacking energy: -134.446 Base-Backbone interact. energy: -1.190 local terms energy: -149.494538 where: bonds (distance) C4'-P energy: -20.057 bonds (distance) P-C4' energy: -28.896 flat angles C4'-P-C4' energy: -31.727 flat angles P-C4'-P energy: -22.482 tors. eta vs tors. theta energy: -46.333 Dist. restrs. and SS energy: 0.045 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 28 Temperature: 1.100000 Total energy: -444.152344 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -444.152344 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -444.380939 (E_RNA) where: Base-Base interactions energy: -301.794 where: short stacking energy: -141.583 Base-Backbone interact. energy: -0.058 local terms energy: -142.528879 where: bonds (distance) C4'-P energy: -25.644 bonds (distance) P-C4' energy: -21.947 flat angles C4'-P-C4' energy: -33.441 flat angles P-C4'-P energy: -18.293 tors. eta vs tors. theta energy: -43.203 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: 28 Temperature: 1.150000 Total energy: -399.306540 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -399.306540 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -401.927036 (E_RNA) where: Base-Base interactions energy: -279.626 where: short stacking energy: -104.774 Base-Backbone interact. energy: 2.282 local terms energy: -124.583634 where: bonds (distance) C4'-P energy: -21.907 bonds (distance) P-C4' energy: -26.920 flat angles C4'-P-C4' energy: -23.687 flat angles P-C4'-P energy: -12.748 tors. eta vs tors. theta energy: -39.322 Dist. restrs. and SS energy: 2.620 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 28 Temperature: 1.200000 Total energy: -420.103402 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -420.103402 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -420.452504 (E_RNA) where: Base-Base interactions energy: -284.745 where: short stacking energy: -136.656 Base-Backbone interact. energy: -0.242 local terms energy: -135.465332 where: bonds (distance) C4'-P energy: -22.674 bonds (distance) P-C4' energy: -25.495 flat angles C4'-P-C4' energy: -26.275 flat angles P-C4'-P energy: -18.608 tors. eta vs tors. theta energy: -42.413 Dist. restrs. and SS energy: 0.349 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 28 Temperature: 1.250000 Total energy: -372.202669 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -372.202669 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -372.573683 (E_RNA) where: Base-Base interactions energy: -257.163 where: short stacking energy: -108.767 Base-Backbone interact. energy: -0.504 local terms energy: -114.907478 where: bonds (distance) C4'-P energy: -26.122 bonds (distance) P-C4' energy: -16.759 flat angles C4'-P-C4' energy: -25.660 flat angles P-C4'-P energy: -16.770 tors. eta vs tors. theta energy: -29.596 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: 9, replica: 6 ===================================== Write number: 28 Temperature: 1.300000 Total energy: -353.830301 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -353.830301 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -354.033237 (E_RNA) where: Base-Base interactions energy: -240.506 where: short stacking energy: -113.640 Base-Backbone interact. energy: -0.069 local terms energy: -113.458321 where: bonds (distance) C4'-P energy: -14.814 bonds (distance) P-C4' energy: -19.877 flat angles C4'-P-C4' energy: -28.651 flat angles P-C4'-P energy: -15.441 tors. eta vs tors. theta energy: -34.676 Dist. restrs. and SS energy: 0.203 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 28 Temperature: 1.350000 Total energy: -338.770457 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -338.770457 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -340.185160 (E_RNA) where: Base-Base interactions energy: -225.214 where: short stacking energy: -100.989 Base-Backbone interact. energy: -0.392 local terms energy: -114.579477 where: bonds (distance) C4'-P energy: -22.382 bonds (distance) P-C4' energy: -25.017 flat angles C4'-P-C4' energy: -21.060 flat angles P-C4'-P energy: -16.012 tors. eta vs tors. theta energy: -30.108 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: 1, replica: 7 ===================================== Write number: 29 Temperature: 0.900000 Total energy: -469.190722 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -469.190722 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -469.327364 (E_RNA) where: Base-Base interactions energy: -314.061 where: short stacking energy: -141.105 Base-Backbone interact. energy: -0.245 local terms energy: -155.021671 where: bonds (distance) C4'-P energy: -28.085 bonds (distance) P-C4' energy: -28.293 flat angles C4'-P-C4' energy: -33.191 flat angles P-C4'-P energy: -20.730 tors. eta vs tors. theta energy: -44.723 Dist. restrs. and SS energy: 0.137 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 29 Temperature: 0.950000 Total energy: -458.925034 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -458.925034 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -460.942317 (E_RNA) where: Base-Base interactions energy: -305.621 where: short stacking energy: -146.223 Base-Backbone interact. energy: -0.061 local terms energy: -155.260441 where: bonds (distance) C4'-P energy: -29.044 bonds (distance) P-C4' energy: -29.546 flat angles C4'-P-C4' energy: -30.537 flat angles P-C4'-P energy: -19.602 tors. eta vs tors. theta energy: -46.532 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: 3, replica: 8 ===================================== Write number: 29 Temperature: 1.000000 Total energy: -464.666240 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -464.666240 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -465.004478 (E_RNA) where: Base-Base interactions energy: -314.281 where: short stacking energy: -147.842 Base-Backbone interact. energy: -0.457 local terms energy: -150.266953 where: bonds (distance) C4'-P energy: -26.178 bonds (distance) P-C4' energy: -28.302 flat angles C4'-P-C4' energy: -32.179 flat angles P-C4'-P energy: -15.556 tors. eta vs tors. theta energy: -48.051 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: 4, replica: 5 ===================================== Write number: 29 Temperature: 1.050000 Total energy: -447.970074 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -447.970074 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -448.335589 (E_RNA) where: Base-Base interactions energy: -295.353 where: short stacking energy: -143.430 Base-Backbone interact. energy: -0.101 local terms energy: -152.881150 where: bonds (distance) C4'-P energy: -25.054 bonds (distance) P-C4' energy: -30.599 flat angles C4'-P-C4' energy: -30.019 flat angles P-C4'-P energy: -20.244 tors. eta vs tors. theta energy: -46.966 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: 10 ===================================== Write number: 29 Temperature: 1.100000 Total energy: -428.195164 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -428.195164 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -428.378282 (E_RNA) where: Base-Base interactions energy: -292.689 where: short stacking energy: -140.099 Base-Backbone interact. energy: -0.143 local terms energy: -135.545788 where: bonds (distance) C4'-P energy: -23.580 bonds (distance) P-C4' energy: -28.125 flat angles C4'-P-C4' energy: -24.519 flat angles P-C4'-P energy: -19.969 tors. eta vs tors. theta energy: -39.353 Dist. restrs. and SS energy: 0.183 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 29 Temperature: 1.150000 Total energy: -410.691058 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -410.691058 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -412.939695 (E_RNA) where: Base-Base interactions energy: -281.551 where: short stacking energy: -127.818 Base-Backbone interact. energy: -0.053 local terms energy: -131.335678 where: bonds (distance) C4'-P energy: -23.600 bonds (distance) P-C4' energy: -26.925 flat angles C4'-P-C4' energy: -25.025 flat angles P-C4'-P energy: -15.332 tors. eta vs tors. theta energy: -40.455 Dist. restrs. and SS energy: 2.249 (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: 1 ===================================== Write number: 29 Temperature: 1.200000 Total energy: -389.264479 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -389.264479 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -389.511471 (E_RNA) where: Base-Base interactions energy: -259.281 where: short stacking energy: -119.271 Base-Backbone interact. energy: 0.010 local terms energy: -130.240451 where: bonds (distance) C4'-P energy: -25.015 bonds (distance) P-C4' energy: -25.548 flat angles C4'-P-C4' energy: -27.998 flat angles P-C4'-P energy: -16.645 tors. eta vs tors. theta energy: -35.034 Dist. restrs. and SS energy: 0.247 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 29 Temperature: 1.250000 Total energy: -391.776832 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -391.776832 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -391.979521 (E_RNA) where: Base-Base interactions energy: -259.119 where: short stacking energy: -129.329 Base-Backbone interact. energy: -0.890 local terms energy: -131.969886 where: bonds (distance) C4'-P energy: -19.932 bonds (distance) P-C4' energy: -25.488 flat angles C4'-P-C4' energy: -28.826 flat angles P-C4'-P energy: -19.968 tors. eta vs tors. theta energy: -37.756 Dist. restrs. and SS energy: 0.203 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 29 Temperature: 1.300000 Total energy: -361.846981 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -361.846981 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -362.081271 (E_RNA) where: Base-Base interactions energy: -230.450 where: short stacking energy: -110.290 Base-Backbone interact. energy: -0.296 local terms energy: -131.335412 where: bonds (distance) C4'-P energy: -24.577 bonds (distance) P-C4' energy: -25.937 flat angles C4'-P-C4' energy: -25.486 flat angles P-C4'-P energy: -19.397 tors. eta vs tors. theta energy: -35.938 Dist. restrs. and SS energy: 0.234 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 29 Temperature: 1.350000 Total energy: -347.522099 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -347.522099 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -347.915117 (E_RNA) where: Base-Base interactions energy: -238.663 where: short stacking energy: -110.112 Base-Backbone interact. energy: -0.233 local terms energy: -109.018681 where: bonds (distance) C4'-P energy: -22.620 bonds (distance) P-C4' energy: -21.054 flat angles C4'-P-C4' energy: -21.897 flat angles P-C4'-P energy: -16.637 tors. eta vs tors. theta energy: -26.811 Dist. restrs. and SS energy: 0.393 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 30 Temperature: 0.900000 Total energy: -468.558658 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -468.558658 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -470.262841 (E_RNA) where: Base-Base interactions energy: -318.938 where: short stacking energy: -136.653 Base-Backbone interact. energy: -0.068 local terms energy: -151.257227 where: bonds (distance) C4'-P energy: -30.900 bonds (distance) P-C4' energy: -31.630 flat angles C4'-P-C4' energy: -27.711 flat angles P-C4'-P energy: -19.150 tors. eta vs tors. theta energy: -41.867 Dist. restrs. and SS energy: 1.704 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 30 Temperature: 0.950000 Total energy: -469.069371 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -469.069371 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -469.210780 (E_RNA) where: Base-Base interactions energy: -304.744 where: short stacking energy: -146.261 Base-Backbone interact. energy: -0.419 local terms energy: -164.047493 where: bonds (distance) C4'-P energy: -29.594 bonds (distance) P-C4' energy: -29.213 flat angles C4'-P-C4' energy: -33.700 flat angles P-C4'-P energy: -23.813 tors. eta vs tors. theta energy: -47.729 Dist. restrs. and SS energy: 0.141 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 30 Temperature: 1.000000 Total energy: -449.872027 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -449.872027 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -450.401240 (E_RNA) where: Base-Base interactions energy: -301.670 where: short stacking energy: -143.082 Base-Backbone interact. energy: -0.312 local terms energy: -148.419141 where: bonds (distance) C4'-P energy: -21.412 bonds (distance) P-C4' energy: -29.297 flat angles C4'-P-C4' energy: -32.991 flat angles P-C4'-P energy: -20.339 tors. eta vs tors. theta energy: -44.380 Dist. restrs. and SS energy: 0.529 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 30 Temperature: 1.050000 Total energy: -445.536247 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -445.536247 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -446.630267 (E_RNA) where: Base-Base interactions energy: -309.050 where: short stacking energy: -132.901 Base-Backbone interact. energy: -0.072 local terms energy: -137.508087 where: bonds (distance) C4'-P energy: -25.458 bonds (distance) P-C4' energy: -24.381 flat angles C4'-P-C4' energy: -27.098 flat angles P-C4'-P energy: -15.918 tors. eta vs tors. theta energy: -44.652 Dist. restrs. and SS energy: 1.094 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 30 Temperature: 1.100000 Total energy: -440.594310 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -440.594310 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -440.810042 (E_RNA) where: Base-Base interactions energy: -300.730 where: short stacking energy: -150.934 Base-Backbone interact. energy: -0.092 local terms energy: -139.987914 where: bonds (distance) C4'-P energy: -20.123 bonds (distance) P-C4' energy: -23.564 flat angles C4'-P-C4' energy: -31.357 flat angles P-C4'-P energy: -21.827 tors. eta vs tors. theta energy: -43.117 Dist. restrs. and SS energy: 0.216 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 30 Temperature: 1.150000 Total energy: -390.725267 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -390.725267 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -392.540068 (E_RNA) where: Base-Base interactions energy: -262.354 where: short stacking energy: -127.050 Base-Backbone interact. energy: -0.834 local terms energy: -129.351656 where: bonds (distance) C4'-P energy: -13.947 bonds (distance) P-C4' energy: -23.136 flat angles C4'-P-C4' energy: -30.918 flat angles P-C4'-P energy: -20.894 tors. eta vs tors. theta energy: -40.457 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: 6 ===================================== Write number: 30 Temperature: 1.200000 Total energy: -416.874781 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -416.874781 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -417.190482 (E_RNA) where: Base-Base interactions energy: -288.936 where: short stacking energy: -139.821 Base-Backbone interact. energy: -0.802 local terms energy: -127.452212 where: bonds (distance) C4'-P energy: -27.203 bonds (distance) P-C4' energy: -17.839 flat angles C4'-P-C4' energy: -29.420 flat angles P-C4'-P energy: -13.696 tors. eta vs tors. theta energy: -39.294 Dist. restrs. and SS energy: 0.316 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 30 Temperature: 1.250000 Total energy: -369.418749 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -369.418749 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -370.016260 (E_RNA) where: Base-Base interactions energy: -246.909 where: short stacking energy: -112.067 Base-Backbone interact. energy: -1.021 local terms energy: -122.086189 where: bonds (distance) C4'-P energy: -24.511 bonds (distance) P-C4' energy: -19.347 flat angles C4'-P-C4' energy: -30.054 flat angles P-C4'-P energy: -14.819 tors. eta vs tors. theta energy: -33.355 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: 9 ===================================== Write number: 30 Temperature: 1.300000 Total energy: -365.111676 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -365.111676 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -366.034178 (E_RNA) where: Base-Base interactions energy: -250.102 where: short stacking energy: -109.010 Base-Backbone interact. energy: -0.257 local terms energy: -115.674730 where: bonds (distance) C4'-P energy: -20.497 bonds (distance) P-C4' energy: -20.661 flat angles C4'-P-C4' energy: -26.704 flat angles P-C4'-P energy: -18.952 tors. eta vs tors. theta energy: -28.861 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: 10, replica: 3 ===================================== Write number: 30 Temperature: 1.350000 Total energy: -351.327825 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -351.327825 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -351.767498 (E_RNA) where: Base-Base interactions energy: -238.056 where: short stacking energy: -114.349 Base-Backbone interact. energy: -0.170 local terms energy: -113.541791 where: bonds (distance) C4'-P energy: -27.255 bonds (distance) P-C4' energy: -18.123 flat angles C4'-P-C4' energy: -16.103 flat angles P-C4'-P energy: -20.641 tors. eta vs tors. theta energy: -31.418 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: 2 ===================================== Write number: 31 Temperature: 0.900000 Total energy: -469.780025 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -469.780025 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -470.771959 (E_RNA) where: Base-Base interactions energy: -321.317 where: short stacking energy: -141.885 Base-Backbone interact. energy: -0.771 local terms energy: -148.684415 where: bonds (distance) C4'-P energy: -30.958 bonds (distance) P-C4' energy: -26.736 flat angles C4'-P-C4' energy: -31.065 flat angles P-C4'-P energy: -18.912 tors. eta vs tors. theta energy: -41.014 Dist. restrs. and SS energy: 0.992 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 31 Temperature: 0.950000 Total energy: -460.029737 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -460.029737 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -460.243342 (E_RNA) where: Base-Base interactions energy: -309.286 where: short stacking energy: -152.860 Base-Backbone interact. energy: -0.067 local terms energy: -150.890111 where: bonds (distance) C4'-P energy: -29.755 bonds (distance) P-C4' energy: -27.629 flat angles C4'-P-C4' energy: -25.526 flat angles P-C4'-P energy: -20.816 tors. eta vs tors. theta energy: -47.163 Dist. restrs. and SS energy: 0.214 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 31 Temperature: 1.000000 Total energy: -448.924814 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -448.924814 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -449.599103 (E_RNA) where: Base-Base interactions energy: -307.006 where: short stacking energy: -148.171 Base-Backbone interact. energy: -0.004 local terms energy: -142.589159 where: bonds (distance) C4'-P energy: -23.101 bonds (distance) P-C4' energy: -30.465 flat angles C4'-P-C4' energy: -26.909 flat angles P-C4'-P energy: -19.971 tors. eta vs tors. theta energy: -42.143 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: 4, replica: 10 ===================================== Write number: 31 Temperature: 1.050000 Total energy: -441.753400 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -441.753400 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -441.914416 (E_RNA) where: Base-Base interactions energy: -300.697 where: short stacking energy: -120.398 Base-Backbone interact. energy: -0.256 local terms energy: -140.960913 where: bonds (distance) C4'-P energy: -24.081 bonds (distance) P-C4' energy: -30.784 flat angles C4'-P-C4' energy: -30.475 flat angles P-C4'-P energy: -22.663 tors. eta vs tors. theta energy: -32.957 Dist. restrs. and SS energy: 0.161 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 31 Temperature: 1.100000 Total energy: -446.555379 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -446.555379 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -446.743737 (E_RNA) where: Base-Base interactions energy: -298.943 where: short stacking energy: -146.747 Base-Backbone interact. energy: 0.421 local terms energy: -148.221797 where: bonds (distance) C4'-P energy: -25.868 bonds (distance) P-C4' energy: -28.167 flat angles C4'-P-C4' energy: -29.069 flat angles P-C4'-P energy: -20.780 tors. eta vs tors. theta energy: -44.339 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: 6 ===================================== Write number: 31 Temperature: 1.150000 Total energy: -424.544599 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -424.544599 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -426.500598 (E_RNA) where: Base-Base interactions energy: -287.755 where: short stacking energy: -139.619 Base-Backbone interact. energy: -0.227 local terms energy: -138.518916 where: bonds (distance) C4'-P energy: -22.971 bonds (distance) P-C4' energy: -22.349 flat angles C4'-P-C4' energy: -29.655 flat angles P-C4'-P energy: -19.684 tors. eta vs tors. theta energy: -43.860 Dist. restrs. and SS energy: 1.956 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 31 Temperature: 1.200000 Total energy: -370.300886 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -370.300886 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -371.086904 (E_RNA) where: Base-Base interactions energy: -250.352 where: short stacking energy: -124.611 Base-Backbone interact. energy: -0.399 local terms energy: -120.335263 where: bonds (distance) C4'-P energy: -29.578 bonds (distance) P-C4' energy: -16.298 flat angles C4'-P-C4' energy: -22.195 flat angles P-C4'-P energy: -14.798 tors. eta vs tors. theta energy: -37.467 Dist. restrs. and SS energy: 0.786 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 31 Temperature: 1.250000 Total energy: -361.251117 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -361.251117 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -361.333863 (E_RNA) where: Base-Base interactions energy: -244.811 where: short stacking energy: -102.835 Base-Backbone interact. energy: -0.388 local terms energy: -116.134767 where: bonds (distance) C4'-P energy: -22.997 bonds (distance) P-C4' energy: -25.537 flat angles C4'-P-C4' energy: -25.635 flat angles P-C4'-P energy: -13.132 tors. eta vs tors. theta energy: -28.833 Dist. restrs. and SS energy: 0.083 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 31 Temperature: 1.300000 Total energy: -371.362656 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -371.362656 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -371.565095 (E_RNA) where: Base-Base interactions energy: -245.140 where: short stacking energy: -99.493 Base-Backbone interact. energy: 0.848 local terms energy: -127.273478 where: bonds (distance) C4'-P energy: -28.092 bonds (distance) P-C4' energy: -26.766 flat angles C4'-P-C4' energy: -24.136 flat angles P-C4'-P energy: -19.282 tors. eta vs tors. theta energy: -28.997 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: 3 ===================================== Write number: 31 Temperature: 1.350000 Total energy: -349.992005 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -349.992005 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -350.193232 (E_RNA) where: Base-Base interactions energy: -233.709 where: short stacking energy: -98.989 Base-Backbone interact. energy: -2.127 local terms energy: -114.357366 where: bonds (distance) C4'-P energy: -25.584 bonds (distance) P-C4' energy: -18.846 flat angles C4'-P-C4' energy: -30.655 flat angles P-C4'-P energy: -10.786 tors. eta vs tors. theta energy: -28.486 Dist. restrs. and SS energy: 0.201 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 32 Temperature: 0.900000 Total energy: -462.897678 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -462.897678 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -463.875968 (E_RNA) where: Base-Base interactions energy: -317.469 where: short stacking energy: -145.353 Base-Backbone interact. energy: -0.003 local terms energy: -146.403524 where: bonds (distance) C4'-P energy: -23.787 bonds (distance) P-C4' energy: -27.662 flat angles C4'-P-C4' energy: -28.701 flat angles P-C4'-P energy: -21.423 tors. eta vs tors. theta energy: -44.831 Dist. restrs. and SS energy: 0.978 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 32 Temperature: 0.950000 Total energy: -459.160767 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -459.160767 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -461.279426 (E_RNA) where: Base-Base interactions energy: -314.681 where: short stacking energy: -143.491 Base-Backbone interact. energy: -0.067 local terms energy: -146.532041 where: bonds (distance) C4'-P energy: -20.168 bonds (distance) P-C4' energy: -26.977 flat angles C4'-P-C4' energy: -29.904 flat angles P-C4'-P energy: -24.430 tors. eta vs tors. theta energy: -45.054 Dist. restrs. and SS energy: 2.119 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 32 Temperature: 1.000000 Total energy: -443.731696 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -443.731696 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -444.140386 (E_RNA) where: Base-Base interactions energy: -311.584 where: short stacking energy: -129.234 Base-Backbone interact. energy: -0.407 local terms energy: -132.149271 where: bonds (distance) C4'-P energy: -23.350 bonds (distance) P-C4' energy: -23.454 flat angles C4'-P-C4' energy: -29.665 flat angles P-C4'-P energy: -19.176 tors. eta vs tors. theta energy: -36.503 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: 5 ===================================== Write number: 32 Temperature: 1.050000 Total energy: -447.511086 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -447.511086 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -447.724160 (E_RNA) where: Base-Base interactions energy: -308.816 where: short stacking energy: -142.921 Base-Backbone interact. energy: -0.235 local terms energy: -138.672552 where: bonds (distance) C4'-P energy: -24.218 bonds (distance) P-C4' energy: -25.795 flat angles C4'-P-C4' energy: -27.392 flat angles P-C4'-P energy: -17.053 tors. eta vs tors. theta energy: -44.215 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: 5, replica: 6 ===================================== Write number: 32 Temperature: 1.100000 Total energy: -438.053099 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -438.053099 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -439.422985 (E_RNA) where: Base-Base interactions energy: -301.997 where: short stacking energy: -138.077 Base-Backbone interact. energy: -0.082 local terms energy: -137.344171 where: bonds (distance) C4'-P energy: -25.297 bonds (distance) P-C4' energy: -24.163 flat angles C4'-P-C4' energy: -26.174 flat angles P-C4'-P energy: -20.278 tors. eta vs tors. theta energy: -41.432 Dist. restrs. and SS energy: 1.370 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 32 Temperature: 1.150000 Total energy: -411.807858 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -411.807858 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -412.345989 (E_RNA) where: Base-Base interactions energy: -280.779 where: short stacking energy: -123.931 Base-Backbone interact. energy: -0.292 local terms energy: -131.275417 where: bonds (distance) C4'-P energy: -24.533 bonds (distance) P-C4' energy: -24.017 flat angles C4'-P-C4' energy: -25.790 flat angles P-C4'-P energy: -17.528 tors. eta vs tors. theta energy: -39.407 Dist. restrs. and SS energy: 0.538 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 32 Temperature: 1.200000 Total energy: -402.028099 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -402.028099 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -402.092929 (E_RNA) where: Base-Base interactions energy: -279.852 where: short stacking energy: -127.214 Base-Backbone interact. energy: -0.311 local terms energy: -121.930180 where: bonds (distance) C4'-P energy: -19.880 bonds (distance) P-C4' energy: -14.571 flat angles C4'-P-C4' energy: -27.318 flat angles P-C4'-P energy: -20.416 tors. eta vs tors. theta energy: -39.746 Dist. restrs. and SS energy: 0.065 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 32 Temperature: 1.250000 Total energy: -366.981476 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -366.981476 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -367.125115 (E_RNA) where: Base-Base interactions energy: -244.783 where: short stacking energy: -114.633 Base-Backbone interact. energy: -0.133 local terms energy: -122.209101 where: bonds (distance) C4'-P energy: -17.871 bonds (distance) P-C4' energy: -22.926 flat angles C4'-P-C4' energy: -31.354 flat angles P-C4'-P energy: -18.765 tors. eta vs tors. theta energy: -31.293 Dist. restrs. and SS energy: 0.144 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 32 Temperature: 1.300000 Total energy: -357.336714 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -357.336714 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -358.139881 (E_RNA) where: Base-Base interactions energy: -235.096 where: short stacking energy: -111.080 Base-Backbone interact. energy: -0.338 local terms energy: -122.705150 where: bonds (distance) C4'-P energy: -27.064 bonds (distance) P-C4' energy: -20.697 flat angles C4'-P-C4' energy: -22.721 flat angles P-C4'-P energy: -13.830 tors. eta vs tors. theta energy: -38.393 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: 9 ===================================== Write number: 32 Temperature: 1.350000 Total energy: -352.577060 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -352.577060 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -352.856723 (E_RNA) where: Base-Base interactions energy: -237.590 where: short stacking energy: -109.276 Base-Backbone interact. energy: -0.313 local terms energy: -114.953828 where: bonds (distance) C4'-P energy: -22.886 bonds (distance) P-C4' energy: -17.228 flat angles C4'-P-C4' energy: -28.479 flat angles P-C4'-P energy: -15.025 tors. eta vs tors. theta energy: -31.335 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: 2 ===================================== Write number: 33 Temperature: 0.900000 Total energy: -457.092553 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -457.092553 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -457.271628 (E_RNA) where: Base-Base interactions energy: -305.563 where: short stacking energy: -156.351 Base-Backbone interact. energy: -0.611 local terms energy: -151.096884 where: bonds (distance) C4'-P energy: -23.447 bonds (distance) P-C4' energy: -33.134 flat angles C4'-P-C4' energy: -29.309 flat angles P-C4'-P energy: -20.946 tors. eta vs tors. theta energy: -44.261 Dist. restrs. and SS energy: 0.179 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 33 Temperature: 0.950000 Total energy: -458.860782 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -458.860782 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -458.909319 (E_RNA) where: Base-Base interactions energy: -314.527 where: short stacking energy: -138.469 Base-Backbone interact. energy: -0.246 local terms energy: -144.136348 where: bonds (distance) C4'-P energy: -26.336 bonds (distance) P-C4' energy: -25.972 flat angles C4'-P-C4' energy: -29.232 flat angles P-C4'-P energy: -24.657 tors. eta vs tors. theta energy: -37.939 Dist. restrs. and SS energy: 0.049 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 33 Temperature: 1.000000 Total energy: -442.047498 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -442.047498 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -442.477837 (E_RNA) where: Base-Base interactions energy: -311.068 where: short stacking energy: -140.434 Base-Backbone interact. energy: -0.360 local terms energy: -131.049263 where: bonds (distance) C4'-P energy: -21.722 bonds (distance) P-C4' energy: -18.904 flat angles C4'-P-C4' energy: -24.280 flat angles P-C4'-P energy: -20.467 tors. eta vs tors. theta energy: -45.676 Dist. restrs. and SS energy: 0.430 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 33 Temperature: 1.050000 Total energy: -453.512921 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -453.512921 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -455.821581 (E_RNA) where: Base-Base interactions energy: -318.235 where: short stacking energy: -147.623 Base-Backbone interact. energy: -0.004 local terms energy: -137.582260 where: bonds (distance) C4'-P energy: -24.975 bonds (distance) P-C4' energy: -24.970 flat angles C4'-P-C4' energy: -27.913 flat angles P-C4'-P energy: -16.237 tors. eta vs tors. theta energy: -43.487 Dist. restrs. and SS energy: 2.309 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 33 Temperature: 1.100000 Total energy: -439.760887 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -439.760887 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -440.113984 (E_RNA) where: Base-Base interactions energy: -289.195 where: short stacking energy: -147.874 Base-Backbone interact. energy: -0.009 local terms energy: -150.910239 where: bonds (distance) C4'-P energy: -25.955 bonds (distance) P-C4' energy: -27.390 flat angles C4'-P-C4' energy: -29.974 flat angles P-C4'-P energy: -23.628 tors. eta vs tors. theta energy: -43.963 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: 6, replica: 1 ===================================== Write number: 33 Temperature: 1.150000 Total energy: -429.795406 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -429.795406 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -430.881366 (E_RNA) where: Base-Base interactions energy: -293.179 where: short stacking energy: -130.552 Base-Backbone interact. energy: -0.080 local terms energy: -137.622109 where: bonds (distance) C4'-P energy: -27.383 bonds (distance) P-C4' energy: -22.652 flat angles C4'-P-C4' energy: -28.098 flat angles P-C4'-P energy: -18.880 tors. eta vs tors. theta energy: -40.610 Dist. restrs. and SS energy: 1.086 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 33 Temperature: 1.200000 Total energy: -386.966111 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -386.966111 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -387.121188 (E_RNA) where: Base-Base interactions energy: -270.610 where: short stacking energy: -116.495 Base-Backbone interact. energy: 2.173 local terms energy: -118.684470 where: bonds (distance) C4'-P energy: -22.436 bonds (distance) P-C4' energy: -18.587 flat angles C4'-P-C4' energy: -25.091 flat angles P-C4'-P energy: -19.734 tors. eta vs tors. theta energy: -32.836 Dist. restrs. and SS energy: 0.155 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 33 Temperature: 1.250000 Total energy: -377.797744 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -377.797744 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -378.532265 (E_RNA) where: Base-Base interactions energy: -265.208 where: short stacking energy: -109.153 Base-Backbone interact. energy: -0.721 local terms energy: -112.603067 where: bonds (distance) C4'-P energy: -12.817 bonds (distance) P-C4' energy: -28.119 flat angles C4'-P-C4' energy: -27.023 flat angles P-C4'-P energy: -15.491 tors. eta vs tors. theta energy: -29.153 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: 9, replica: 4 ===================================== Write number: 33 Temperature: 1.300000 Total energy: -356.967150 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -356.967150 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -357.546387 (E_RNA) where: Base-Base interactions energy: -239.224 where: short stacking energy: -115.369 Base-Backbone interact. energy: -0.334 local terms energy: -117.987674 where: bonds (distance) C4'-P energy: -18.752 bonds (distance) P-C4' energy: -19.617 flat angles C4'-P-C4' energy: -29.002 flat angles P-C4'-P energy: -16.777 tors. eta vs tors. theta energy: -33.840 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: 10, replica: 9 ===================================== Write number: 33 Temperature: 1.350000 Total energy: -335.865935 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -335.865935 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -337.248600 (E_RNA) where: Base-Base interactions energy: -233.787 where: short stacking energy: -98.570 Base-Backbone interact. energy: -0.753 local terms energy: -102.708470 where: bonds (distance) C4'-P energy: -20.322 bonds (distance) P-C4' energy: -24.799 flat angles C4'-P-C4' energy: -21.781 flat angles P-C4'-P energy: -13.278 tors. eta vs tors. theta energy: -22.529 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: 1, replica: 10 ===================================== Write number: 34 Temperature: 0.900000 Total energy: -471.788254 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -471.788254 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -472.306051 (E_RNA) where: Base-Base interactions energy: -329.274 where: short stacking energy: -143.148 Base-Backbone interact. energy: -0.119 local terms energy: -142.913759 where: bonds (distance) C4'-P energy: -26.227 bonds (distance) P-C4' energy: -26.158 flat angles C4'-P-C4' energy: -27.947 flat angles P-C4'-P energy: -15.709 tors. eta vs tors. theta energy: -46.873 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: 2, replica: 2 ===================================== Write number: 34 Temperature: 0.950000 Total energy: -463.406899 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -463.406899 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -465.534506 (E_RNA) where: Base-Base interactions energy: -318.503 where: short stacking energy: -154.223 Base-Backbone interact. energy: -0.614 local terms energy: -146.417311 where: bonds (distance) C4'-P energy: -27.207 bonds (distance) P-C4' energy: -25.544 flat angles C4'-P-C4' energy: -30.007 flat angles P-C4'-P energy: -18.771 tors. eta vs tors. theta energy: -44.889 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: 3, replica: 7 ===================================== Write number: 34 Temperature: 1.000000 Total energy: -442.735596 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -442.735596 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -442.883220 (E_RNA) where: Base-Base interactions energy: -295.241 where: short stacking energy: -143.047 Base-Backbone interact. energy: -0.722 local terms energy: -146.919620 where: bonds (distance) C4'-P energy: -27.179 bonds (distance) P-C4' energy: -25.813 flat angles C4'-P-C4' energy: -29.119 flat angles P-C4'-P energy: -23.363 tors. eta vs tors. theta energy: -41.447 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: 5 ===================================== Write number: 34 Temperature: 1.050000 Total energy: -421.516019 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -421.516019 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -421.549099 (E_RNA) where: Base-Base interactions energy: -299.844 where: short stacking energy: -127.360 Base-Backbone interact. energy: -0.110 local terms energy: -121.594804 where: bonds (distance) C4'-P energy: -23.559 bonds (distance) P-C4' energy: -13.890 flat angles C4'-P-C4' energy: -25.345 flat angles P-C4'-P energy: -20.138 tors. eta vs tors. theta energy: -38.663 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: 6 ===================================== Write number: 34 Temperature: 1.100000 Total energy: -431.646184 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -431.646184 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -431.940357 (E_RNA) where: Base-Base interactions energy: -287.820 where: short stacking energy: -134.171 Base-Backbone interact. energy: -0.449 local terms energy: -143.671294 where: bonds (distance) C4'-P energy: -20.838 bonds (distance) P-C4' energy: -30.475 flat angles C4'-P-C4' energy: -26.252 flat angles P-C4'-P energy: -23.259 tors. eta vs tors. theta energy: -42.848 Dist. restrs. and SS energy: 0.294 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 34 Temperature: 1.150000 Total energy: -420.735860 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -420.735860 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -422.960414 (E_RNA) where: Base-Base interactions energy: -294.511 where: short stacking energy: -137.258 Base-Backbone interact. energy: -0.274 local terms energy: -128.175372 where: bonds (distance) C4'-P energy: -15.009 bonds (distance) P-C4' energy: -20.122 flat angles C4'-P-C4' energy: -27.901 flat angles P-C4'-P energy: -22.327 tors. eta vs tors. theta energy: -42.816 Dist. restrs. and SS energy: 2.225 (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: 3 ===================================== Write number: 34 Temperature: 1.200000 Total energy: -406.749800 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -406.749800 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -406.749800 (E_RNA) where: Base-Base interactions energy: -277.035 where: short stacking energy: -133.582 Base-Backbone interact. energy: -0.030 local terms energy: -129.684319 where: bonds (distance) C4'-P energy: -22.062 bonds (distance) P-C4' energy: -25.105 flat angles C4'-P-C4' energy: -22.670 flat angles P-C4'-P energy: -22.829 tors. eta vs tors. theta energy: -37.018 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 34 Temperature: 1.250000 Total energy: -391.375442 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -391.375442 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -393.129848 (E_RNA) where: Base-Base interactions energy: -265.417 where: short stacking energy: -130.849 Base-Backbone interact. energy: -0.875 local terms energy: -126.837434 where: bonds (distance) C4'-P energy: -21.989 bonds (distance) P-C4' energy: -26.491 flat angles C4'-P-C4' energy: -24.769 flat angles P-C4'-P energy: -17.278 tors. eta vs tors. theta energy: -36.310 Dist. restrs. and SS energy: 1.754 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 34 Temperature: 1.300000 Total energy: -346.766022 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -346.766022 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -346.899342 (E_RNA) where: Base-Base interactions energy: -227.965 where: short stacking energy: -113.808 Base-Backbone interact. energy: -0.635 local terms energy: -118.299438 where: bonds (distance) C4'-P energy: -22.763 bonds (distance) P-C4' energy: -25.433 flat angles C4'-P-C4' energy: -17.848 flat angles P-C4'-P energy: -22.044 tors. eta vs tors. theta energy: -30.212 Dist. restrs. and SS energy: 0.133 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 34 Temperature: 1.350000 Total energy: -334.101460 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -334.101460 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -334.562585 (E_RNA) where: Base-Base interactions energy: -237.463 where: short stacking energy: -111.316 Base-Backbone interact. energy: -0.144 local terms energy: -96.956050 where: bonds (distance) C4'-P energy: -18.850 bonds (distance) P-C4' energy: -16.213 flat angles C4'-P-C4' energy: -18.948 flat angles P-C4'-P energy: -17.998 tors. eta vs tors. theta energy: -24.946 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: 1, replica: 10 ===================================== Write number: 35 Temperature: 0.900000 Total energy: -473.020290 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -473.020290 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -473.330206 (E_RNA) where: Base-Base interactions energy: -321.329 where: short stacking energy: -145.335 Base-Backbone interact. energy: -0.421 local terms energy: -151.580354 where: bonds (distance) C4'-P energy: -30.243 bonds (distance) P-C4' energy: -27.857 flat angles C4'-P-C4' energy: -28.449 flat angles P-C4'-P energy: -19.410 tors. eta vs tors. theta energy: -45.623 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: 2, replica: 7 ===================================== Write number: 35 Temperature: 0.950000 Total energy: -461.071878 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -461.071878 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -461.631810 (E_RNA) where: Base-Base interactions energy: -310.890 where: short stacking energy: -134.773 Base-Backbone interact. energy: -0.201 local terms energy: -150.541426 where: bonds (distance) C4'-P energy: -29.131 bonds (distance) P-C4' energy: -25.416 flat angles C4'-P-C4' energy: -34.157 flat angles P-C4'-P energy: -22.523 tors. eta vs tors. theta energy: -39.315 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: 2 ===================================== Write number: 35 Temperature: 1.000000 Total energy: -463.783865 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -463.783865 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -463.980574 (E_RNA) where: Base-Base interactions energy: -322.451 where: short stacking energy: -135.623 Base-Backbone interact. energy: -0.415 local terms energy: -141.114015 where: bonds (distance) C4'-P energy: -28.591 bonds (distance) P-C4' energy: -28.023 flat angles C4'-P-C4' energy: -28.208 flat angles P-C4'-P energy: -16.683 tors. eta vs tors. theta energy: -39.608 Dist. restrs. and SS energy: 0.197 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 35 Temperature: 1.050000 Total energy: -434.860715 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -434.860715 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -435.672519 (E_RNA) where: Base-Base interactions energy: -296.310 where: short stacking energy: -138.283 Base-Backbone interact. energy: -0.039 local terms energy: -139.323847 where: bonds (distance) C4'-P energy: -20.894 bonds (distance) P-C4' energy: -22.538 flat angles C4'-P-C4' energy: -28.795 flat angles P-C4'-P energy: -24.768 tors. eta vs tors. theta energy: -42.328 Dist. restrs. and SS energy: 0.812 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 35 Temperature: 1.100000 Total energy: -430.799255 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -430.799255 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -431.130999 (E_RNA) where: Base-Base interactions energy: -309.357 where: short stacking energy: -127.848 Base-Backbone interact. energy: -0.178 local terms energy: -121.596530 where: bonds (distance) C4'-P energy: -21.239 bonds (distance) P-C4' energy: -25.819 flat angles C4'-P-C4' energy: -28.282 flat angles P-C4'-P energy: -9.895 tors. eta vs tors. theta energy: -36.361 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: 6, replica: 1 ===================================== Write number: 35 Temperature: 1.150000 Total energy: -428.298785 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -428.298785 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -428.844053 (E_RNA) where: Base-Base interactions energy: -307.524 where: short stacking energy: -134.951 Base-Backbone interact. energy: 0.103 local terms energy: -121.423637 where: bonds (distance) C4'-P energy: -19.679 bonds (distance) P-C4' energy: -17.781 flat angles C4'-P-C4' energy: -24.645 flat angles P-C4'-P energy: -20.317 tors. eta vs tors. theta energy: -39.001 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: 35 Temperature: 1.200000 Total energy: -415.105189 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -415.105189 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -415.208105 (E_RNA) where: Base-Base interactions energy: -285.358 where: short stacking energy: -120.135 Base-Backbone interact. energy: -0.224 local terms energy: -129.626048 where: bonds (distance) C4'-P energy: -22.429 bonds (distance) P-C4' energy: -22.285 flat angles C4'-P-C4' energy: -25.075 flat angles P-C4'-P energy: -19.483 tors. eta vs tors. theta energy: -40.353 Dist. restrs. and SS energy: 0.103 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 35 Temperature: 1.250000 Total energy: -372.641112 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -372.641112 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -374.736912 (E_RNA) where: Base-Base interactions energy: -246.625 where: short stacking energy: -111.661 Base-Backbone interact. energy: 0.030 local terms energy: -128.142286 where: bonds (distance) C4'-P energy: -23.133 bonds (distance) P-C4' energy: -30.843 flat angles C4'-P-C4' energy: -27.771 flat angles P-C4'-P energy: -18.995 tors. eta vs tors. theta energy: -27.401 Dist. restrs. and SS energy: 2.096 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 35 Temperature: 1.300000 Total energy: -406.133371 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -406.133371 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -406.335705 (E_RNA) where: Base-Base interactions energy: -287.621 where: short stacking energy: -129.738 Base-Backbone interact. energy: -0.013 local terms energy: -118.702416 where: bonds (distance) C4'-P energy: -25.239 bonds (distance) P-C4' energy: -19.986 flat angles C4'-P-C4' energy: -23.137 flat angles P-C4'-P energy: -13.430 tors. eta vs tors. theta energy: -36.910 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: 4 ===================================== Write number: 35 Temperature: 1.350000 Total energy: -312.267982 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -312.267982 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -312.710013 (E_RNA) where: Base-Base interactions energy: -218.078 where: short stacking energy: -91.525 Base-Backbone interact. energy: -0.283 local terms energy: -94.348673 where: bonds (distance) C4'-P energy: -15.617 bonds (distance) P-C4' energy: -27.299 flat angles C4'-P-C4' energy: -18.359 flat angles P-C4'-P energy: -12.388 tors. eta vs tors. theta energy: -20.686 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: 7 ===================================== Write number: 36 Temperature: 0.900000 Total energy: -478.352771 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -478.352771 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.558330 (E_RNA) where: Base-Base interactions energy: -322.645 where: short stacking energy: -140.947 Base-Backbone interact. energy: 0.389 local terms energy: -156.302379 where: bonds (distance) C4'-P energy: -29.714 bonds (distance) P-C4' energy: -28.099 flat angles C4'-P-C4' energy: -34.047 flat angles P-C4'-P energy: -25.359 tors. eta vs tors. theta energy: -39.085 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: 10 ===================================== Write number: 36 Temperature: 0.950000 Total energy: -462.627729 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -462.627729 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -462.770665 (E_RNA) where: Base-Base interactions energy: -316.003 where: short stacking energy: -132.821 Base-Backbone interact. energy: 0.474 local terms energy: -147.242303 where: bonds (distance) C4'-P energy: -27.079 bonds (distance) P-C4' energy: -27.690 flat angles C4'-P-C4' energy: -31.826 flat angles P-C4'-P energy: -21.645 tors. eta vs tors. theta energy: -39.002 Dist. restrs. and SS energy: 0.143 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 36 Temperature: 1.000000 Total energy: -454.268823 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -454.268823 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -455.529308 (E_RNA) where: Base-Base interactions energy: -309.121 where: short stacking energy: -150.597 Base-Backbone interact. energy: 0.101 local terms energy: -146.508480 where: bonds (distance) C4'-P energy: -23.973 bonds (distance) P-C4' energy: -24.127 flat angles C4'-P-C4' energy: -30.613 flat angles P-C4'-P energy: -19.870 tors. eta vs tors. theta energy: -47.926 Dist. restrs. and SS energy: 1.260 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 36 Temperature: 1.050000 Total energy: -455.052980 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -455.052980 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -455.299450 (E_RNA) where: Base-Base interactions energy: -310.480 where: short stacking energy: -134.636 Base-Backbone interact. energy: -0.038 local terms energy: -144.781596 where: bonds (distance) C4'-P energy: -30.340 bonds (distance) P-C4' energy: -27.895 flat angles C4'-P-C4' energy: -29.965 flat angles P-C4'-P energy: -15.487 tors. eta vs tors. theta energy: -41.095 Dist. restrs. and SS energy: 0.246 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 36 Temperature: 1.100000 Total energy: -443.040950 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -443.040950 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -443.160793 (E_RNA) where: Base-Base interactions energy: -320.751 where: short stacking energy: -136.147 Base-Backbone interact. energy: -0.439 local terms energy: -121.971119 where: bonds (distance) C4'-P energy: -17.869 bonds (distance) P-C4' energy: -27.179 flat angles C4'-P-C4' energy: -25.659 flat angles P-C4'-P energy: -14.885 tors. eta vs tors. theta energy: -36.379 Dist. restrs. and SS energy: 0.120 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 36 Temperature: 1.150000 Total energy: -430.393911 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -430.393911 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -431.112298 (E_RNA) where: Base-Base interactions energy: -297.350 where: short stacking energy: -118.243 Base-Backbone interact. energy: -0.577 local terms energy: -133.185350 where: bonds (distance) C4'-P energy: -27.510 bonds (distance) P-C4' energy: -22.617 flat angles C4'-P-C4' energy: -27.690 flat angles P-C4'-P energy: -19.735 tors. eta vs tors. theta energy: -35.633 Dist. restrs. and SS energy: 0.718 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 36 Temperature: 1.200000 Total energy: -395.834322 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -395.834322 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -395.917373 (E_RNA) where: Base-Base interactions energy: -269.942 where: short stacking energy: -121.936 Base-Backbone interact. energy: -0.390 local terms energy: -125.585372 where: bonds (distance) C4'-P energy: -26.394 bonds (distance) P-C4' energy: -17.680 flat angles C4'-P-C4' energy: -27.080 flat angles P-C4'-P energy: -15.088 tors. eta vs tors. theta energy: -39.342 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: 3 ===================================== Write number: 36 Temperature: 1.250000 Total energy: -390.919301 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -390.919301 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -391.882657 (E_RNA) where: Base-Base interactions energy: -260.208 where: short stacking energy: -117.145 Base-Backbone interact. energy: -0.199 local terms energy: -131.475132 where: bonds (distance) C4'-P energy: -23.327 bonds (distance) P-C4' energy: -28.021 flat angles C4'-P-C4' energy: -24.165 flat angles P-C4'-P energy: -19.097 tors. eta vs tors. theta energy: -36.864 Dist. restrs. and SS energy: 0.963 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 36 Temperature: 1.300000 Total energy: -377.819824 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -377.819824 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -378.392357 (E_RNA) where: Base-Base interactions energy: -265.381 where: short stacking energy: -103.059 Base-Backbone interact. energy: 0.726 local terms energy: -113.738139 where: bonds (distance) C4'-P energy: -20.118 bonds (distance) P-C4' energy: -25.574 flat angles C4'-P-C4' energy: -20.222 flat angles P-C4'-P energy: -14.778 tors. eta vs tors. theta energy: -33.046 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: 4 ===================================== Write number: 36 Temperature: 1.350000 Total energy: -347.976644 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -347.976644 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -349.966946 (E_RNA) where: Base-Base interactions energy: -233.511 where: short stacking energy: -112.269 Base-Backbone interact. energy: -0.259 local terms energy: -116.196847 where: bonds (distance) C4'-P energy: -26.685 bonds (distance) P-C4' energy: -20.416 flat angles C4'-P-C4' energy: -26.103 flat angles P-C4'-P energy: -11.640 tors. eta vs tors. theta energy: -31.354 Dist. restrs. and SS energy: 1.990 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 37 Temperature: 0.900000 Total energy: -464.405895 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -464.405895 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -464.412970 (E_RNA) where: Base-Base interactions energy: -320.484 where: short stacking energy: -138.534 Base-Backbone interact. energy: -0.246 local terms energy: -143.683565 where: bonds (distance) C4'-P energy: -25.181 bonds (distance) P-C4' energy: -27.063 flat angles C4'-P-C4' energy: -31.257 flat angles P-C4'-P energy: -20.289 tors. eta vs tors. theta energy: -39.894 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: 5 ===================================== Write number: 37 Temperature: 0.950000 Total energy: -475.954355 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -475.954355 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.148283 (E_RNA) where: Base-Base interactions energy: -329.059 where: short stacking energy: -145.044 Base-Backbone interact. energy: -0.051 local terms energy: -149.038807 where: bonds (distance) C4'-P energy: -28.314 bonds (distance) P-C4' energy: -27.854 flat angles C4'-P-C4' energy: -22.448 flat angles P-C4'-P energy: -24.660 tors. eta vs tors. theta energy: -45.762 Dist. restrs. and SS energy: 2.194 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 37 Temperature: 1.000000 Total energy: -451.753668 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -451.753668 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -451.829989 (E_RNA) where: Base-Base interactions energy: -307.729 where: short stacking energy: -137.250 Base-Backbone interact. energy: -0.935 local terms energy: -143.166632 where: bonds (distance) C4'-P energy: -27.238 bonds (distance) P-C4' energy: -24.906 flat angles C4'-P-C4' energy: -31.360 flat angles P-C4'-P energy: -16.794 tors. eta vs tors. theta energy: -42.869 Dist. restrs. and SS energy: 0.076 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 37 Temperature: 1.050000 Total energy: -458.762567 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -458.762567 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -459.651466 (E_RNA) where: Base-Base interactions energy: -317.964 where: short stacking energy: -129.704 Base-Backbone interact. energy: -0.458 local terms energy: -141.228800 where: bonds (distance) C4'-P energy: -27.943 bonds (distance) P-C4' energy: -27.572 flat angles C4'-P-C4' energy: -29.349 flat angles P-C4'-P energy: -19.090 tors. eta vs tors. theta energy: -37.274 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: 5, replica: 2 ===================================== Write number: 37 Temperature: 1.100000 Total energy: -434.306521 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -434.306521 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -436.737144 (E_RNA) where: Base-Base interactions energy: -298.318 where: short stacking energy: -124.563 Base-Backbone interact. energy: -0.828 local terms energy: -137.590766 where: bonds (distance) C4'-P energy: -24.765 bonds (distance) P-C4' energy: -20.215 flat angles C4'-P-C4' energy: -31.419 flat angles P-C4'-P energy: -22.174 tors. eta vs tors. theta energy: -39.018 Dist. restrs. and SS energy: 2.431 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 37 Temperature: 1.150000 Total energy: -403.167986 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -403.167986 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -403.361753 (E_RNA) where: Base-Base interactions energy: -275.225 where: short stacking energy: -131.210 Base-Backbone interact. energy: -0.169 local terms energy: -127.967507 where: bonds (distance) C4'-P energy: -20.326 bonds (distance) P-C4' energy: -25.598 flat angles C4'-P-C4' energy: -27.343 flat angles P-C4'-P energy: -20.439 tors. eta vs tors. theta energy: -34.262 Dist. restrs. and SS energy: 0.194 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 37 Temperature: 1.200000 Total energy: -395.066987 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -395.066987 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -395.303741 (E_RNA) where: Base-Base interactions energy: -279.849 where: short stacking energy: -129.497 Base-Backbone interact. energy: 0.986 local terms energy: -116.440556 where: bonds (distance) C4'-P energy: -15.763 bonds (distance) P-C4' energy: -15.015 flat angles C4'-P-C4' energy: -31.828 flat angles P-C4'-P energy: -14.821 tors. eta vs tors. theta energy: -39.014 Dist. restrs. and SS energy: 0.237 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 37 Temperature: 1.250000 Total energy: -393.300599 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -393.300599 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -393.527590 (E_RNA) where: Base-Base interactions energy: -264.802 where: short stacking energy: -125.549 Base-Backbone interact. energy: -0.531 local terms energy: -128.194090 where: bonds (distance) C4'-P energy: -22.726 bonds (distance) P-C4' energy: -21.598 flat angles C4'-P-C4' energy: -29.171 flat angles P-C4'-P energy: -15.527 tors. eta vs tors. theta energy: -39.172 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: 9, replica: 8 ===================================== Write number: 37 Temperature: 1.300000 Total energy: -350.112677 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -350.112677 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -350.519576 (E_RNA) where: Base-Base interactions energy: -238.093 where: short stacking energy: -99.923 Base-Backbone interact. energy: -1.320 local terms energy: -111.107024 where: bonds (distance) C4'-P energy: -14.918 bonds (distance) P-C4' energy: -31.781 flat angles C4'-P-C4' energy: -20.415 flat angles P-C4'-P energy: -15.258 tors. eta vs tors. theta energy: -28.736 Dist. restrs. and SS energy: 0.407 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 37 Temperature: 1.350000 Total energy: -341.738004 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -341.738004 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -341.817796 (E_RNA) where: Base-Base interactions energy: -231.275 where: short stacking energy: -108.416 Base-Backbone interact. energy: -0.013 local terms energy: -110.529872 where: bonds (distance) C4'-P energy: -24.151 bonds (distance) P-C4' energy: -23.529 flat angles C4'-P-C4' energy: -20.049 flat angles P-C4'-P energy: -13.508 tors. eta vs tors. theta energy: -29.293 Dist. restrs. and SS energy: 0.080 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 38 Temperature: 0.900000 Total energy: -468.716200 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -468.716200 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -470.498003 (E_RNA) where: Base-Base interactions energy: -323.067 where: short stacking energy: -134.084 Base-Backbone interact. energy: 1.070 local terms energy: -148.500975 where: bonds (distance) C4'-P energy: -28.335 bonds (distance) P-C4' energy: -22.469 flat angles C4'-P-C4' energy: -33.566 flat angles P-C4'-P energy: -26.036 tors. eta vs tors. theta energy: -38.095 Dist. restrs. and SS energy: 1.782 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 38 Temperature: 0.950000 Total energy: -470.707070 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -470.707070 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -471.695223 (E_RNA) where: Base-Base interactions energy: -322.519 where: short stacking energy: -148.543 Base-Backbone interact. energy: -0.355 local terms energy: -148.820587 where: bonds (distance) C4'-P energy: -25.785 bonds (distance) P-C4' energy: -20.728 flat angles C4'-P-C4' energy: -31.369 flat angles P-C4'-P energy: -24.460 tors. eta vs tors. theta energy: -46.478 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: 3, replica: 6 ===================================== Write number: 38 Temperature: 1.000000 Total energy: -462.284537 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -462.284537 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -462.498563 (E_RNA) where: Base-Base interactions energy: -326.409 where: short stacking energy: -136.981 Base-Backbone interact. energy: -0.211 local terms energy: -135.878767 where: bonds (distance) C4'-P energy: -26.064 bonds (distance) P-C4' energy: -29.126 flat angles C4'-P-C4' energy: -27.382 flat angles P-C4'-P energy: -15.793 tors. eta vs tors. theta energy: -37.514 Dist. restrs. and SS energy: 0.214 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 38 Temperature: 1.050000 Total energy: -457.013289 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -457.013289 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -457.166778 (E_RNA) where: Base-Base interactions energy: -310.600 where: short stacking energy: -140.998 Base-Backbone interact. energy: -0.098 local terms energy: -146.468938 where: bonds (distance) C4'-P energy: -26.784 bonds (distance) P-C4' energy: -27.140 flat angles C4'-P-C4' energy: -29.098 flat angles P-C4'-P energy: -23.867 tors. eta vs tors. theta energy: -39.580 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: 2 ===================================== Write number: 38 Temperature: 1.100000 Total energy: -429.939951 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -429.939951 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -430.132907 (E_RNA) where: Base-Base interactions energy: -310.181 where: short stacking energy: -126.244 Base-Backbone interact. energy: -0.180 local terms energy: -119.772475 where: bonds (distance) C4'-P energy: -21.088 bonds (distance) P-C4' energy: -16.553 flat angles C4'-P-C4' energy: -24.600 flat angles P-C4'-P energy: -18.880 tors. eta vs tors. theta energy: -38.651 Dist. restrs. and SS energy: 0.193 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 38 Temperature: 1.150000 Total energy: -404.473454 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -404.473454 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -406.702342 (E_RNA) where: Base-Base interactions energy: -294.474 where: short stacking energy: -128.015 Base-Backbone interact. energy: 0.410 local terms energy: -112.637957 where: bonds (distance) C4'-P energy: -21.913 bonds (distance) P-C4' energy: -12.288 flat angles C4'-P-C4' energy: -30.151 flat angles P-C4'-P energy: -13.587 tors. eta vs tors. theta energy: -34.700 Dist. restrs. and SS energy: 2.229 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 38 Temperature: 1.200000 Total energy: -421.515953 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -421.515953 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -423.977928 (E_RNA) where: Base-Base interactions energy: -288.545 where: short stacking energy: -130.694 Base-Backbone interact. energy: -0.037 local terms energy: -135.396802 where: bonds (distance) C4'-P energy: -23.348 bonds (distance) P-C4' energy: -20.931 flat angles C4'-P-C4' energy: -28.145 flat angles P-C4'-P energy: -23.040 tors. eta vs tors. theta energy: -39.933 Dist. restrs. and SS energy: 2.462 (S_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: 38 Temperature: 1.250000 Total energy: -380.214855 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -380.214855 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -382.952395 (E_RNA) where: Base-Base interactions energy: -256.925 where: short stacking energy: -124.321 Base-Backbone interact. energy: -0.075 local terms energy: -125.951887 where: bonds (distance) C4'-P energy: -25.617 bonds (distance) P-C4' energy: -21.354 flat angles C4'-P-C4' energy: -26.336 flat angles P-C4'-P energy: -14.946 tors. eta vs tors. theta energy: -37.699 Dist. restrs. and SS energy: 2.738 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 38 Temperature: 1.300000 Total energy: -359.247213 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -359.247213 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -359.777407 (E_RNA) where: Base-Base interactions energy: -238.585 where: short stacking energy: -106.701 Base-Backbone interact. energy: -1.454 local terms energy: -119.738526 where: bonds (distance) C4'-P energy: -25.753 bonds (distance) P-C4' energy: -15.498 flat angles C4'-P-C4' energy: -30.006 flat angles P-C4'-P energy: -17.959 tors. eta vs tors. theta energy: -30.522 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: 4 ===================================== Write number: 38 Temperature: 1.350000 Total energy: -355.416673 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -355.416673 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -356.643871 (E_RNA) where: Base-Base interactions energy: -233.738 where: short stacking energy: -111.174 Base-Backbone interact. energy: -0.444 local terms energy: -122.461927 where: bonds (distance) C4'-P energy: -18.570 bonds (distance) P-C4' energy: -26.182 flat angles C4'-P-C4' energy: -23.706 flat angles P-C4'-P energy: -18.863 tors. eta vs tors. theta energy: -35.141 Dist. restrs. and SS energy: 1.227 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 39 Temperature: 0.900000 Total energy: -466.434203 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -466.434203 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -467.875239 (E_RNA) where: Base-Base interactions energy: -329.158 where: short stacking energy: -137.569 Base-Backbone interact. energy: -0.244 local terms energy: -138.472954 where: bonds (distance) C4'-P energy: -23.276 bonds (distance) P-C4' energy: -29.417 flat angles C4'-P-C4' energy: -24.502 flat angles P-C4'-P energy: -22.252 tors. eta vs tors. theta energy: -39.025 Dist. restrs. and SS energy: 1.441 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 39 Temperature: 0.950000 Total energy: -466.576277 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -466.576277 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -468.978150 (E_RNA) where: Base-Base interactions energy: -316.502 where: short stacking energy: -147.152 Base-Backbone interact. energy: 0.058 local terms energy: -152.534564 where: bonds (distance) C4'-P energy: -32.008 bonds (distance) P-C4' energy: -27.098 flat angles C4'-P-C4' energy: -29.703 flat angles P-C4'-P energy: -16.967 tors. eta vs tors. theta energy: -46.758 Dist. restrs. and SS energy: 2.402 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 39 Temperature: 1.000000 Total energy: -458.590793 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -458.590793 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -458.730347 (E_RNA) where: Base-Base interactions energy: -314.015 where: short stacking energy: -131.412 Base-Backbone interact. energy: -0.654 local terms energy: -144.061005 where: bonds (distance) C4'-P energy: -23.465 bonds (distance) P-C4' energy: -29.657 flat angles C4'-P-C4' energy: -32.183 flat angles P-C4'-P energy: -18.072 tors. eta vs tors. theta energy: -40.684 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: 10 ===================================== Write number: 39 Temperature: 1.050000 Total energy: -458.104303 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -458.104303 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -458.487229 (E_RNA) where: Base-Base interactions energy: -319.148 where: short stacking energy: -144.380 Base-Backbone interact. energy: -0.506 local terms energy: -138.832885 where: bonds (distance) C4'-P energy: -21.145 bonds (distance) P-C4' energy: -23.166 flat angles C4'-P-C4' energy: -29.950 flat angles P-C4'-P energy: -18.491 tors. eta vs tors. theta energy: -46.082 Dist. restrs. and SS energy: 0.383 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 39 Temperature: 1.100000 Total energy: -437.458306 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -437.458306 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -437.915853 (E_RNA) where: Base-Base interactions energy: -298.496 where: short stacking energy: -134.706 Base-Backbone interact. energy: -0.420 local terms energy: -138.999743 where: bonds (distance) C4'-P energy: -23.399 bonds (distance) P-C4' energy: -21.009 flat angles C4'-P-C4' energy: -29.523 flat angles P-C4'-P energy: -25.858 tors. eta vs tors. theta energy: -39.211 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: 6, replica: 9 ===================================== Write number: 39 Temperature: 1.150000 Total energy: -414.322564 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -414.322564 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -414.375718 (E_RNA) where: Base-Base interactions energy: -281.141 where: short stacking energy: -125.310 Base-Backbone interact. energy: 1.090 local terms energy: -134.324344 where: bonds (distance) C4'-P energy: -26.154 bonds (distance) P-C4' energy: -22.886 flat angles C4'-P-C4' energy: -24.619 flat angles P-C4'-P energy: -23.556 tors. eta vs tors. theta energy: -37.110 Dist. restrs. and SS energy: 0.053 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 39 Temperature: 1.200000 Total energy: -379.945601 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -379.945601 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -380.241745 (E_RNA) where: Base-Base interactions energy: -253.871 where: short stacking energy: -124.656 Base-Backbone interact. energy: -0.352 local terms energy: -126.018016 where: bonds (distance) C4'-P energy: -24.868 bonds (distance) P-C4' energy: -18.682 flat angles C4'-P-C4' energy: -28.181 flat angles P-C4'-P energy: -14.864 tors. eta vs tors. theta energy: -39.423 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: 8 ===================================== Write number: 39 Temperature: 1.250000 Total energy: -374.253900 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -374.253900 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -374.600048 (E_RNA) where: Base-Base interactions energy: -258.208 where: short stacking energy: -109.620 Base-Backbone interact. energy: 0.394 local terms energy: -116.785778 where: bonds (distance) C4'-P energy: -23.352 bonds (distance) P-C4' energy: -20.418 flat angles C4'-P-C4' energy: -29.034 flat angles P-C4'-P energy: -13.113 tors. eta vs tors. theta energy: -30.868 Dist. restrs. and SS energy: 0.346 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 39 Temperature: 1.300000 Total energy: -351.467838 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -351.467838 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -354.510551 (E_RNA) where: Base-Base interactions energy: -244.825 where: short stacking energy: -101.752 Base-Backbone interact. energy: -0.414 local terms energy: -109.270978 where: bonds (distance) C4'-P energy: -22.907 bonds (distance) P-C4' energy: -19.389 flat angles C4'-P-C4' energy: -22.977 flat angles P-C4'-P energy: -17.367 tors. eta vs tors. theta energy: -26.631 Dist. restrs. and SS energy: 3.043 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 39 Temperature: 1.350000 Total energy: -363.459445 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -363.459445 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -363.676592 (E_RNA) where: Base-Base interactions energy: -236.080 where: short stacking energy: -105.143 Base-Backbone interact. energy: -0.130 local terms energy: -127.466823 where: bonds (distance) C4'-P energy: -22.656 bonds (distance) P-C4' energy: -28.062 flat angles C4'-P-C4' energy: -24.950 flat angles P-C4'-P energy: -20.237 tors. eta vs tors. theta energy: -31.561 Dist. restrs. and SS energy: 0.217 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 40 Temperature: 0.900000 Total energy: -463.412112 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -463.412112 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -464.584991 (E_RNA) where: Base-Base interactions energy: -315.024 where: short stacking energy: -147.873 Base-Backbone interact. energy: 0.228 local terms energy: -149.788723 where: bonds (distance) C4'-P energy: -25.589 bonds (distance) P-C4' energy: -26.285 flat angles C4'-P-C4' energy: -30.805 flat angles P-C4'-P energy: -24.958 tors. eta vs tors. theta energy: -42.151 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: 2, replica: 7 ===================================== Write number: 40 Temperature: 0.950000 Total energy: -465.194928 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -465.194928 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -466.370786 (E_RNA) where: Base-Base interactions energy: -313.310 where: short stacking energy: -124.200 Base-Backbone interact. energy: -0.342 local terms energy: -152.719022 where: bonds (distance) C4'-P energy: -30.079 bonds (distance) P-C4' energy: -30.707 flat angles C4'-P-C4' energy: -29.464 flat angles P-C4'-P energy: -21.409 tors. eta vs tors. theta energy: -41.061 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: 3, replica: 10 ===================================== Write number: 40 Temperature: 1.000000 Total energy: -454.363362 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -454.363362 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -454.395970 (E_RNA) where: Base-Base interactions energy: -301.517 where: short stacking energy: -139.879 Base-Backbone interact. energy: -0.014 local terms energy: -152.864885 where: bonds (distance) C4'-P energy: -21.813 bonds (distance) P-C4' energy: -31.188 flat angles C4'-P-C4' energy: -34.047 flat angles P-C4'-P energy: -21.272 tors. eta vs tors. theta energy: -44.545 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: 6 ===================================== Write number: 40 Temperature: 1.050000 Total energy: -442.350794 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -442.350794 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -442.453949 (E_RNA) where: Base-Base interactions energy: -295.483 where: short stacking energy: -129.894 Base-Backbone interact. energy: -0.267 local terms energy: -146.704510 where: bonds (distance) C4'-P energy: -27.358 bonds (distance) P-C4' energy: -27.573 flat angles C4'-P-C4' energy: -30.934 flat angles P-C4'-P energy: -22.635 tors. eta vs tors. theta energy: -38.205 Dist. restrs. and SS energy: 0.103 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 40 Temperature: 1.100000 Total energy: -431.848508 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -431.848508 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -432.410221 (E_RNA) where: Base-Base interactions energy: -294.390 where: short stacking energy: -146.232 Base-Backbone interact. energy: 0.289 local terms energy: -138.309479 where: bonds (distance) C4'-P energy: -21.243 bonds (distance) P-C4' energy: -19.136 flat angles C4'-P-C4' energy: -28.810 flat angles P-C4'-P energy: -23.653 tors. eta vs tors. theta energy: -45.467 Dist. restrs. and SS energy: 0.562 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 40 Temperature: 1.150000 Total energy: -380.885652 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -380.885652 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -381.076881 (E_RNA) where: Base-Base interactions energy: -257.445 where: short stacking energy: -110.337 Base-Backbone interact. energy: 0.418 local terms energy: -124.050251 where: bonds (distance) C4'-P energy: -25.058 bonds (distance) P-C4' energy: -21.969 flat angles C4'-P-C4' energy: -27.222 flat angles P-C4'-P energy: -23.879 tors. eta vs tors. theta energy: -25.922 Dist. restrs. and SS energy: 0.191 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 40 Temperature: 1.200000 Total energy: -393.748184 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -393.748184 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -396.094598 (E_RNA) where: Base-Base interactions energy: -262.373 where: short stacking energy: -118.553 Base-Backbone interact. energy: 0.010 local terms energy: -133.731120 where: bonds (distance) C4'-P energy: -28.088 bonds (distance) P-C4' energy: -21.791 flat angles C4'-P-C4' energy: -26.108 flat angles P-C4'-P energy: -20.666 tors. eta vs tors. theta energy: -37.079 Dist. restrs. and SS energy: 2.346 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 40 Temperature: 1.250000 Total energy: -369.737924 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -369.737924 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -370.055784 (E_RNA) where: Base-Base interactions energy: -242.925 where: short stacking energy: -119.870 Base-Backbone interact. energy: -0.626 local terms energy: -126.505028 where: bonds (distance) C4'-P energy: -23.550 bonds (distance) P-C4' energy: -26.282 flat angles C4'-P-C4' energy: -30.401 flat angles P-C4'-P energy: -14.972 tors. eta vs tors. theta energy: -31.299 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: 9, replica: 4 ===================================== Write number: 40 Temperature: 1.300000 Total energy: -369.393454 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -369.393454 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -369.744825 (E_RNA) where: Base-Base interactions energy: -242.983 where: short stacking energy: -112.388 Base-Backbone interact. energy: -0.368 local terms energy: -126.393936 where: bonds (distance) C4'-P energy: -19.328 bonds (distance) P-C4' energy: -27.588 flat angles C4'-P-C4' energy: -27.974 flat angles P-C4'-P energy: -15.586 tors. eta vs tors. theta energy: -35.918 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: 10, replica: 1 ===================================== Write number: 40 Temperature: 1.350000 Total energy: -334.677672 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -334.677672 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -335.036421 (E_RNA) where: Base-Base interactions energy: -218.541 where: short stacking energy: -103.147 Base-Backbone interact. energy: -0.927 local terms energy: -115.568213 where: bonds (distance) C4'-P energy: -25.093 bonds (distance) P-C4' energy: -25.958 flat angles C4'-P-C4' energy: -22.754 flat angles P-C4'-P energy: -16.728 tors. eta vs tors. theta energy: -25.035 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: 5 ===================================== Write number: 41 Temperature: 0.900000 Total energy: -468.712935 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -468.712935 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -469.768465 (E_RNA) where: Base-Base interactions energy: -316.421 where: short stacking energy: -141.635 Base-Backbone interact. energy: -0.021 local terms energy: -153.327280 where: bonds (distance) C4'-P energy: -26.601 bonds (distance) P-C4' energy: -28.219 flat angles C4'-P-C4' energy: -31.054 flat angles P-C4'-P energy: -22.462 tors. eta vs tors. theta energy: -44.991 Dist. restrs. and SS energy: 1.056 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 41 Temperature: 0.950000 Total energy: -460.354127 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -460.354127 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -461.514361 (E_RNA) where: Base-Base interactions energy: -304.362 where: short stacking energy: -131.072 Base-Backbone interact. energy: -0.391 local terms energy: -156.762091 where: bonds (distance) C4'-P energy: -30.841 bonds (distance) P-C4' energy: -30.175 flat angles C4'-P-C4' energy: -29.874 flat angles P-C4'-P energy: -24.104 tors. eta vs tors. theta energy: -41.769 Dist. restrs. and SS energy: 1.160 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 41 Temperature: 1.000000 Total energy: -444.324320 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -444.324320 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -444.810147 (E_RNA) where: Base-Base interactions energy: -301.562 where: short stacking energy: -127.237 Base-Backbone interact. energy: 2.262 local terms energy: -145.510455 where: bonds (distance) C4'-P energy: -28.460 bonds (distance) P-C4' energy: -28.511 flat angles C4'-P-C4' energy: -27.560 flat angles P-C4'-P energy: -17.092 tors. eta vs tors. theta energy: -43.887 Dist. restrs. and SS energy: 0.486 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 41 Temperature: 1.050000 Total energy: -438.661309 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -438.661309 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -439.658026 (E_RNA) where: Base-Base interactions energy: -300.921 where: short stacking energy: -147.295 Base-Backbone interact. energy: 3.011 local terms energy: -141.748475 where: bonds (distance) C4'-P energy: -18.250 bonds (distance) P-C4' energy: -25.586 flat angles C4'-P-C4' energy: -30.248 flat angles P-C4'-P energy: -20.036 tors. eta vs tors. theta energy: -47.628 Dist. restrs. and SS energy: 0.997 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 41 Temperature: 1.100000 Total energy: -436.403320 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -436.403320 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -436.608662 (E_RNA) where: Base-Base interactions energy: -300.502 where: short stacking energy: -116.661 Base-Backbone interact. energy: -0.607 local terms energy: -135.499366 where: bonds (distance) C4'-P energy: -20.353 bonds (distance) P-C4' energy: -32.596 flat angles C4'-P-C4' energy: -26.705 flat angles P-C4'-P energy: -21.247 tors. eta vs tors. theta energy: -34.598 Dist. restrs. and SS energy: 0.205 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 41 Temperature: 1.150000 Total energy: -416.331075 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -416.331075 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -417.397544 (E_RNA) where: Base-Base interactions energy: -282.625 where: short stacking energy: -119.476 Base-Backbone interact. energy: -0.762 local terms energy: -134.010640 where: bonds (distance) C4'-P energy: -23.489 bonds (distance) P-C4' energy: -26.060 flat angles C4'-P-C4' energy: -24.603 flat angles P-C4'-P energy: -21.187 tors. eta vs tors. theta energy: -38.671 Dist. restrs. and SS energy: 1.066 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 41 Temperature: 1.200000 Total energy: -375.241631 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -375.241631 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -375.991913 (E_RNA) where: Base-Base interactions energy: -253.666 where: short stacking energy: -118.849 Base-Backbone interact. energy: -0.023 local terms energy: -122.302904 where: bonds (distance) C4'-P energy: -24.624 bonds (distance) P-C4' energy: -15.396 flat angles C4'-P-C4' energy: -27.324 flat angles P-C4'-P energy: -19.081 tors. eta vs tors. theta energy: -35.878 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: 8, replica: 3 ===================================== Write number: 41 Temperature: 1.250000 Total energy: -370.055354 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -370.055354 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -370.228499 (E_RNA) where: Base-Base interactions energy: -242.879 where: short stacking energy: -114.166 Base-Backbone interact. energy: -0.727 local terms energy: -126.622344 where: bonds (distance) C4'-P energy: -25.294 bonds (distance) P-C4' energy: -25.553 flat angles C4'-P-C4' energy: -29.327 flat angles P-C4'-P energy: -18.824 tors. eta vs tors. theta energy: -27.624 Dist. restrs. and SS energy: 0.173 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 41 Temperature: 1.300000 Total energy: -364.874151 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -364.874151 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -365.297986 (E_RNA) where: Base-Base interactions energy: -235.981 where: short stacking energy: -114.222 Base-Backbone interact. energy: -0.038 local terms energy: -129.278403 where: bonds (distance) C4'-P energy: -28.932 bonds (distance) P-C4' energy: -24.535 flat angles C4'-P-C4' energy: -26.114 flat angles P-C4'-P energy: -12.282 tors. eta vs tors. theta energy: -37.416 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: 1 ===================================== Write number: 41 Temperature: 1.350000 Total energy: -369.940046 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -369.940046 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -371.516037 (E_RNA) where: Base-Base interactions energy: -257.725 where: short stacking energy: -116.879 Base-Backbone interact. energy: 0.302 local terms energy: -114.093218 where: bonds (distance) C4'-P energy: -20.481 bonds (distance) P-C4' energy: -18.152 flat angles C4'-P-C4' energy: -25.426 flat angles P-C4'-P energy: -17.703 tors. eta vs tors. theta energy: -32.331 Dist. restrs. and SS energy: 1.576 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 42 Temperature: 0.900000 Total energy: -475.021335 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -475.021335 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -476.555758 (E_RNA) where: Base-Base interactions energy: -330.650 where: short stacking energy: -132.768 Base-Backbone interact. energy: -0.911 local terms energy: -144.994202 where: bonds (distance) C4'-P energy: -27.330 bonds (distance) P-C4' energy: -29.948 flat angles C4'-P-C4' energy: -30.400 flat angles P-C4'-P energy: -19.667 tors. eta vs tors. theta energy: -37.649 Dist. restrs. and SS energy: 1.534 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 42 Temperature: 0.950000 Total energy: -459.802201 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -459.802201 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -460.410244 (E_RNA) where: Base-Base interactions energy: -316.544 where: short stacking energy: -146.600 Base-Backbone interact. energy: -0.014 local terms energy: -143.852859 where: bonds (distance) C4'-P energy: -25.500 bonds (distance) P-C4' energy: -29.640 flat angles C4'-P-C4' energy: -28.424 flat angles P-C4'-P energy: -14.290 tors. eta vs tors. theta energy: -45.999 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: 3, replica: 2 ===================================== Write number: 42 Temperature: 1.000000 Total energy: -456.109724 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -456.109724 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -456.530413 (E_RNA) where: Base-Base interactions energy: -318.087 where: short stacking energy: -134.521 Base-Backbone interact. energy: -0.033 local terms energy: -138.410603 where: bonds (distance) C4'-P energy: -19.841 bonds (distance) P-C4' energy: -29.495 flat angles C4'-P-C4' energy: -27.243 flat angles P-C4'-P energy: -17.147 tors. eta vs tors. theta energy: -44.684 Dist. restrs. and SS energy: 0.421 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 42 Temperature: 1.050000 Total energy: -448.229604 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -448.229604 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -448.738581 (E_RNA) where: Base-Base interactions energy: -296.321 where: short stacking energy: -131.722 Base-Backbone interact. energy: -0.204 local terms energy: -152.213974 where: bonds (distance) C4'-P energy: -30.718 bonds (distance) P-C4' energy: -28.077 flat angles C4'-P-C4' energy: -30.158 flat angles P-C4'-P energy: -21.099 tors. eta vs tors. theta energy: -42.162 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: 6 ===================================== Write number: 42 Temperature: 1.100000 Total energy: -425.663673 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -425.663673 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -425.800230 (E_RNA) where: Base-Base interactions energy: -284.500 where: short stacking energy: -141.730 Base-Backbone interact. energy: -0.594 local terms energy: -140.706038 where: bonds (distance) C4'-P energy: -25.054 bonds (distance) P-C4' energy: -22.078 flat angles C4'-P-C4' energy: -28.916 flat angles P-C4'-P energy: -24.917 tors. eta vs tors. theta energy: -39.740 Dist. restrs. and SS energy: 0.137 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 42 Temperature: 1.150000 Total energy: -420.331985 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -420.331985 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -422.494167 (E_RNA) where: Base-Base interactions energy: -281.258 where: short stacking energy: -118.680 Base-Backbone interact. energy: -0.287 local terms energy: -140.948720 where: bonds (distance) C4'-P energy: -26.536 bonds (distance) P-C4' energy: -28.008 flat angles C4'-P-C4' energy: -27.516 flat angles P-C4'-P energy: -22.563 tors. eta vs tors. theta energy: -36.325 Dist. restrs. and SS energy: 2.162 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 42 Temperature: 1.200000 Total energy: -359.102272 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -359.102272 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -359.246507 (E_RNA) where: Base-Base interactions energy: -236.790 where: short stacking energy: -115.437 Base-Backbone interact. energy: 0.006 local terms energy: -122.461927 where: bonds (distance) C4'-P energy: -21.634 bonds (distance) P-C4' energy: -21.724 flat angles C4'-P-C4' energy: -29.208 flat angles P-C4'-P energy: -21.682 tors. eta vs tors. theta energy: -28.213 Dist. restrs. and SS energy: 0.144 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 42 Temperature: 1.250000 Total energy: -358.291251 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -358.291251 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -358.679047 (E_RNA) where: Base-Base interactions energy: -239.835 where: short stacking energy: -110.181 Base-Backbone interact. energy: -0.221 local terms energy: -118.622969 where: bonds (distance) C4'-P energy: -26.012 bonds (distance) P-C4' energy: -23.442 flat angles C4'-P-C4' energy: -26.411 flat angles P-C4'-P energy: -14.421 tors. eta vs tors. theta energy: -28.338 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: 1 ===================================== Write number: 42 Temperature: 1.300000 Total energy: -357.095081 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -357.095081 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -358.209100 (E_RNA) where: Base-Base interactions energy: -240.458 where: short stacking energy: -111.764 Base-Backbone interact. energy: -0.253 local terms energy: -117.497877 where: bonds (distance) C4'-P energy: -21.203 bonds (distance) P-C4' energy: -23.767 flat angles C4'-P-C4' energy: -23.307 flat angles P-C4'-P energy: -17.785 tors. eta vs tors. theta energy: -31.437 Dist. restrs. and SS energy: 1.114 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 42 Temperature: 1.350000 Total energy: -355.072527 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -355.072527 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -357.995892 (E_RNA) where: Base-Base interactions energy: -237.066 where: short stacking energy: -117.125 Base-Backbone interact. energy: -0.167 local terms energy: -120.762906 where: bonds (distance) C4'-P energy: -22.681 bonds (distance) P-C4' energy: -23.000 flat angles C4'-P-C4' energy: -27.645 flat angles P-C4'-P energy: -14.290 tors. eta vs tors. theta energy: -33.147 Dist. restrs. and SS energy: 2.923 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 43 Temperature: 0.900000 Total energy: -466.294280 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -466.294280 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -468.032554 (E_RNA) where: Base-Base interactions energy: -322.010 where: short stacking energy: -137.630 Base-Backbone interact. energy: -0.377 local terms energy: -145.646311 where: bonds (distance) C4'-P energy: -28.151 bonds (distance) P-C4' energy: -28.402 flat angles C4'-P-C4' energy: -28.873 flat angles P-C4'-P energy: -19.126 tors. eta vs tors. theta energy: -41.095 Dist. restrs. and SS energy: 1.738 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 43 Temperature: 0.950000 Total energy: -468.376604 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -468.376604 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -470.545846 (E_RNA) where: Base-Base interactions energy: -331.207 where: short stacking energy: -151.832 Base-Backbone interact. energy: -0.243 local terms energy: -139.096078 where: bonds (distance) C4'-P energy: -17.643 bonds (distance) P-C4' energy: -30.141 flat angles C4'-P-C4' energy: -29.196 flat angles P-C4'-P energy: -16.181 tors. eta vs tors. theta energy: -45.936 Dist. restrs. and SS energy: 2.169 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 43 Temperature: 1.000000 Total energy: -464.207300 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -464.207300 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -465.743524 (E_RNA) where: Base-Base interactions energy: -314.605 where: short stacking energy: -145.799 Base-Backbone interact. energy: -0.123 local terms energy: -151.015089 where: bonds (distance) C4'-P energy: -26.717 bonds (distance) P-C4' energy: -23.308 flat angles C4'-P-C4' energy: -32.202 flat angles P-C4'-P energy: -25.052 tors. eta vs tors. theta energy: -43.736 Dist. restrs. and SS energy: 1.536 (S_DIST_RNA) chem. 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: -449.721453 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -449.721453 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -450.133696 (E_RNA) where: Base-Base interactions energy: -306.916 where: short stacking energy: -153.882 Base-Backbone interact. energy: 1.213 local terms energy: -144.430686 where: bonds (distance) C4'-P energy: -24.655 bonds (distance) P-C4' energy: -22.915 flat angles C4'-P-C4' energy: -28.939 flat angles P-C4'-P energy: -21.649 tors. eta vs tors. theta energy: -46.273 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: 6 ===================================== Write number: 43 Temperature: 1.100000 Total energy: -436.434451 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -436.434451 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -436.956272 (E_RNA) where: Base-Base interactions energy: -291.911 where: short stacking energy: -152.625 Base-Backbone interact. energy: 0.067 local terms energy: -145.112247 where: bonds (distance) C4'-P energy: -31.001 bonds (distance) P-C4' energy: -25.463 flat angles C4'-P-C4' energy: -29.108 flat angles P-C4'-P energy: -16.646 tors. eta vs tors. theta energy: -42.895 Dist. restrs. and SS energy: 0.522 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 43 Temperature: 1.150000 Total energy: -420.647598 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -420.647598 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -420.701393 (E_RNA) where: Base-Base interactions energy: -282.077 where: short stacking energy: -130.328 Base-Backbone interact. energy: -0.054 local terms energy: -138.569844 where: bonds (distance) C4'-P energy: -22.715 bonds (distance) P-C4' energy: -23.177 flat angles C4'-P-C4' energy: -31.941 flat angles P-C4'-P energy: -18.194 tors. eta vs tors. theta energy: -42.543 Dist. restrs. and SS energy: 0.054 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 43 Temperature: 1.200000 Total energy: -386.132943 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -386.132943 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -386.784084 (E_RNA) where: Base-Base interactions energy: -255.657 where: short stacking energy: -126.502 Base-Backbone interact. energy: -0.047 local terms energy: -131.080474 where: bonds (distance) C4'-P energy: -12.159 bonds (distance) P-C4' energy: -27.090 flat angles C4'-P-C4' energy: -31.032 flat angles P-C4'-P energy: -21.958 tors. eta vs tors. theta energy: -38.842 Dist. restrs. and SS energy: 0.651 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 43 Temperature: 1.250000 Total energy: -373.676873 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -373.676873 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -373.763425 (E_RNA) where: Base-Base interactions energy: -241.644 where: short stacking energy: -104.319 Base-Backbone interact. energy: -1.806 local terms energy: -130.313011 where: bonds (distance) C4'-P energy: -25.523 bonds (distance) P-C4' energy: -24.915 flat angles C4'-P-C4' energy: -29.660 flat angles P-C4'-P energy: -21.870 tors. eta vs tors. theta energy: -28.346 Dist. restrs. and SS energy: 0.087 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 43 Temperature: 1.300000 Total energy: -352.733486 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -352.733486 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -352.998150 (E_RNA) where: Base-Base interactions energy: -230.580 where: short stacking energy: -103.193 Base-Backbone interact. energy: -0.776 local terms energy: -121.641795 where: bonds (distance) C4'-P energy: -18.736 bonds (distance) P-C4' energy: -25.664 flat angles C4'-P-C4' energy: -25.297 flat angles P-C4'-P energy: -19.074 tors. eta vs tors. theta energy: -32.871 Dist. restrs. and SS energy: 0.265 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 43 Temperature: 1.350000 Total energy: -328.568775 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -328.568775 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -328.896912 (E_RNA) where: Base-Base interactions energy: -223.099 where: short stacking energy: -95.818 Base-Backbone interact. energy: 1.485 local terms energy: -107.282142 where: bonds (distance) C4'-P energy: -25.456 bonds (distance) P-C4' energy: -20.787 flat angles C4'-P-C4' energy: -24.139 flat angles P-C4'-P energy: -15.095 tors. eta vs tors. theta energy: -21.806 Dist. restrs. and SS energy: 0.328 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 44 Temperature: 0.900000 Total energy: -456.860583 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -456.860583 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -458.858693 (E_RNA) where: Base-Base interactions energy: -315.444 where: short stacking energy: -144.600 Base-Backbone interact. energy: -0.252 local terms energy: -143.162711 where: bonds (distance) C4'-P energy: -22.420 bonds (distance) P-C4' energy: -30.182 flat angles C4'-P-C4' energy: -27.199 flat angles P-C4'-P energy: -20.153 tors. eta vs tors. theta energy: -43.209 Dist. restrs. and SS energy: 1.998 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 44 Temperature: 0.950000 Total energy: -457.339852 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -457.339852 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -459.197765 (E_RNA) where: Base-Base interactions energy: -316.186 where: short stacking energy: -133.290 Base-Backbone interact. energy: -0.188 local terms energy: -142.823887 where: bonds (distance) C4'-P energy: -26.468 bonds (distance) P-C4' energy: -28.045 flat angles C4'-P-C4' energy: -29.838 flat angles P-C4'-P energy: -21.374 tors. eta vs tors. theta energy: -37.099 Dist. restrs. and SS energy: 1.858 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 44 Temperature: 1.000000 Total energy: -444.532570 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -444.532570 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -444.729657 (E_RNA) where: Base-Base interactions energy: -291.738 where: short stacking energy: -142.120 Base-Backbone interact. energy: -0.589 local terms energy: -152.402965 where: bonds (distance) C4'-P energy: -25.141 bonds (distance) P-C4' energy: -31.943 flat angles C4'-P-C4' energy: -33.426 flat angles P-C4'-P energy: -22.525 tors. eta vs tors. theta energy: -39.368 Dist. restrs. and SS energy: 0.197 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 44 Temperature: 1.050000 Total energy: -440.980386 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -440.980386 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -442.786947 (E_RNA) where: Base-Base interactions energy: -299.304 where: short stacking energy: -133.242 Base-Backbone interact. energy: 0.030 local terms energy: -143.512492 where: bonds (distance) C4'-P energy: -26.873 bonds (distance) P-C4' energy: -26.554 flat angles C4'-P-C4' energy: -27.443 flat angles P-C4'-P energy: -23.364 tors. eta vs tors. theta energy: -39.279 Dist. restrs. and SS energy: 1.807 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 44 Temperature: 1.100000 Total energy: -426.705295 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -426.705295 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -429.350832 (E_RNA) where: Base-Base interactions energy: -292.643 where: short stacking energy: -124.376 Base-Backbone interact. energy: -0.413 local terms energy: -136.294916 where: bonds (distance) C4'-P energy: -28.143 bonds (distance) P-C4' energy: -23.780 flat angles C4'-P-C4' energy: -23.065 flat angles P-C4'-P energy: -21.887 tors. eta vs tors. theta energy: -39.420 Dist. restrs. and SS energy: 2.646 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 44 Temperature: 1.150000 Total energy: -438.863644 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -438.863644 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -438.952458 (E_RNA) where: Base-Base interactions energy: -302.192 where: short stacking energy: -139.137 Base-Backbone interact. energy: -0.277 local terms energy: -136.482953 where: bonds (distance) C4'-P energy: -24.780 bonds (distance) P-C4' energy: -24.826 flat angles C4'-P-C4' energy: -28.612 flat angles P-C4'-P energy: -19.856 tors. eta vs tors. theta energy: -38.409 Dist. restrs. and SS energy: 0.089 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 44 Temperature: 1.200000 Total energy: -379.336403 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -379.336403 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -379.545404 (E_RNA) where: Base-Base interactions energy: -262.461 where: short stacking energy: -117.543 Base-Backbone interact. energy: -0.220 local terms energy: -116.864240 where: bonds (distance) C4'-P energy: -20.757 bonds (distance) P-C4' energy: -16.886 flat angles C4'-P-C4' energy: -26.592 flat angles P-C4'-P energy: -22.012 tors. eta vs tors. theta energy: -30.616 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: 9 ===================================== Write number: 44 Temperature: 1.250000 Total energy: -365.363439 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -365.363439 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -365.966394 (E_RNA) where: Base-Base interactions energy: -246.334 where: short stacking energy: -100.539 Base-Backbone interact. energy: 0.334 local terms energy: -119.966774 where: bonds (distance) C4'-P energy: -26.032 bonds (distance) P-C4' energy: -25.032 flat angles C4'-P-C4' energy: -26.099 flat angles P-C4'-P energy: -12.263 tors. eta vs tors. theta energy: -30.540 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: 9, replica: 4 ===================================== Write number: 44 Temperature: 1.300000 Total energy: -337.483386 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -337.483386 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -338.105413 (E_RNA) where: Base-Base interactions energy: -223.453 where: short stacking energy: -95.512 Base-Backbone interact. energy: -0.283 local terms energy: -114.369649 where: bonds (distance) C4'-P energy: -19.762 bonds (distance) P-C4' energy: -28.452 flat angles C4'-P-C4' energy: -21.340 flat angles P-C4'-P energy: -16.761 tors. eta vs tors. theta energy: -28.055 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: 1 ===================================== Write number: 44 Temperature: 1.350000 Total energy: -389.237442 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -389.237442 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -389.412908 (E_RNA) where: Base-Base interactions energy: -265.032 where: short stacking energy: -121.270 Base-Backbone interact. energy: -0.036 local terms energy: -124.344910 where: bonds (distance) C4'-P energy: -19.647 bonds (distance) P-C4' energy: -29.096 flat angles C4'-P-C4' energy: -21.447 flat angles P-C4'-P energy: -20.495 tors. eta vs tors. theta energy: -33.661 Dist. restrs. and SS energy: 0.175 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 45 Temperature: 0.900000 Total energy: -461.998259 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -461.998259 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -464.933306 (E_RNA) where: Base-Base interactions energy: -312.899 where: short stacking energy: -145.995 Base-Backbone interact. energy: -0.298 local terms energy: -151.736035 where: bonds (distance) C4'-P energy: -27.632 bonds (distance) P-C4' energy: -28.670 flat angles C4'-P-C4' energy: -27.366 flat angles P-C4'-P energy: -26.862 tors. eta vs tors. theta energy: -41.206 Dist. restrs. and SS energy: 2.935 (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: 45 Temperature: 0.950000 Total energy: -456.225465 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -456.225465 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -456.400725 (E_RNA) where: Base-Base interactions energy: -313.948 where: short stacking energy: -127.696 Base-Backbone interact. energy: 0.110 local terms energy: -142.561927 where: bonds (distance) C4'-P energy: -22.507 bonds (distance) P-C4' energy: -30.007 flat angles C4'-P-C4' energy: -28.494 flat angles P-C4'-P energy: -23.792 tors. eta vs tors. theta energy: -37.762 Dist. restrs. and SS energy: 0.175 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 45 Temperature: 1.000000 Total energy: -455.340230 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -455.340230 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -455.423542 (E_RNA) where: Base-Base interactions energy: -299.247 where: short stacking energy: -135.812 Base-Backbone interact. energy: -0.601 local terms energy: -155.574858 where: bonds (distance) C4'-P energy: -31.552 bonds (distance) P-C4' energy: -27.375 flat angles C4'-P-C4' energy: -29.799 flat angles P-C4'-P energy: -24.886 tors. eta vs tors. theta energy: -41.963 Dist. restrs. and SS energy: 0.083 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 45 Temperature: 1.050000 Total energy: -446.680541 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -446.680541 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -448.656191 (E_RNA) where: Base-Base interactions energy: -321.697 where: short stacking energy: -145.441 Base-Backbone interact. energy: -0.689 local terms energy: -126.270646 where: bonds (distance) C4'-P energy: -23.508 bonds (distance) P-C4' energy: -21.003 flat angles C4'-P-C4' energy: -26.068 flat angles P-C4'-P energy: -11.297 tors. eta vs tors. theta energy: -44.395 Dist. restrs. and SS energy: 1.976 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 45 Temperature: 1.100000 Total energy: -435.435087 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -435.435087 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -436.954308 (E_RNA) where: Base-Base interactions energy: -299.014 where: short stacking energy: -135.626 Base-Backbone interact. energy: -1.087 local terms energy: -136.852850 where: bonds (distance) C4'-P energy: -16.609 bonds (distance) P-C4' energy: -26.523 flat angles C4'-P-C4' energy: -32.979 flat angles P-C4'-P energy: -19.553 tors. eta vs tors. theta energy: -41.189 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: 6, replica: 8 ===================================== Write number: 45 Temperature: 1.150000 Total energy: -431.177895 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -431.177895 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -431.430410 (E_RNA) where: Base-Base interactions energy: -306.650 where: short stacking energy: -134.613 Base-Backbone interact. energy: -0.693 local terms energy: -124.087551 where: bonds (distance) C4'-P energy: -24.227 bonds (distance) P-C4' energy: -21.060 flat angles C4'-P-C4' energy: -19.333 flat angles P-C4'-P energy: -18.674 tors. eta vs tors. theta energy: -40.794 Dist. restrs. and SS energy: 0.253 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 45 Temperature: 1.200000 Total energy: -368.561516 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -368.561516 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -369.270289 (E_RNA) where: Base-Base interactions energy: -245.252 where: short stacking energy: -113.947 Base-Backbone interact. energy: -0.035 local terms energy: -123.984235 where: bonds (distance) C4'-P energy: -23.928 bonds (distance) P-C4' energy: -22.380 flat angles C4'-P-C4' energy: -23.681 flat angles P-C4'-P energy: -16.234 tors. eta vs tors. theta energy: -37.762 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: 9 ===================================== Write number: 45 Temperature: 1.250000 Total energy: -374.489003 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -374.489003 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -374.583513 (E_RNA) where: Base-Base interactions energy: -252.002 where: short stacking energy: -113.735 Base-Backbone interact. energy: -0.509 local terms energy: -122.072164 where: bonds (distance) C4'-P energy: -19.347 bonds (distance) P-C4' energy: -23.831 flat angles C4'-P-C4' energy: -27.614 flat angles P-C4'-P energy: -18.596 tors. eta vs tors. theta energy: -32.684 Dist. restrs. and SS energy: 0.095 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 45 Temperature: 1.300000 Total energy: -374.978915 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -374.978915 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -377.805889 (E_RNA) where: Base-Base interactions energy: -268.118 where: short stacking energy: -117.223 Base-Backbone interact. energy: -0.465 local terms energy: -109.222603 where: bonds (distance) C4'-P energy: -19.691 bonds (distance) P-C4' energy: -20.996 flat angles C4'-P-C4' energy: -22.285 flat angles P-C4'-P energy: -15.416 tors. eta vs tors. theta energy: -30.835 Dist. restrs. and SS energy: 2.827 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 45 Temperature: 1.350000 Total energy: -346.274100 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -346.274100 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -346.797936 (E_RNA) where: Base-Base interactions energy: -230.957 where: short stacking energy: -111.168 Base-Backbone interact. energy: -0.078 local terms energy: -115.762934 where: bonds (distance) C4'-P energy: -23.586 bonds (distance) P-C4' energy: -28.366 flat angles C4'-P-C4' energy: -16.509 flat angles P-C4'-P energy: -16.307 tors. eta vs tors. theta energy: -30.994 Dist. restrs. and SS energy: 0.524 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 46 Temperature: 0.900000 Total energy: -465.930583 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -465.930583 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -468.407078 (E_RNA) where: Base-Base interactions energy: -321.793 where: short stacking energy: -153.105 Base-Backbone interact. energy: -0.159 local terms energy: -146.455707 where: bonds (distance) C4'-P energy: -29.012 bonds (distance) P-C4' energy: -27.500 flat angles C4'-P-C4' energy: -27.122 flat angles P-C4'-P energy: -14.924 tors. eta vs tors. theta energy: -47.898 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: 2, replica: 7 ===================================== Write number: 46 Temperature: 0.950000 Total energy: -452.873543 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -452.873543 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -453.158689 (E_RNA) where: Base-Base interactions energy: -309.083 where: short stacking energy: -139.012 Base-Backbone interact. energy: -0.599 local terms energy: -143.477361 where: bonds (distance) C4'-P energy: -23.551 bonds (distance) P-C4' energy: -27.073 flat angles C4'-P-C4' energy: -26.802 flat angles P-C4'-P energy: -23.732 tors. eta vs tors. theta energy: -42.320 Dist. restrs. and SS energy: 0.285 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 46 Temperature: 1.000000 Total energy: -462.045834 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -462.045834 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -463.040236 (E_RNA) where: Base-Base interactions energy: -318.231 where: short stacking energy: -144.904 Base-Backbone interact. energy: 0.402 local terms energy: -145.212183 where: bonds (distance) C4'-P energy: -23.981 bonds (distance) P-C4' energy: -31.176 flat angles C4'-P-C4' energy: -28.467 flat angles P-C4'-P energy: -15.851 tors. eta vs tors. theta energy: -45.738 Dist. restrs. and SS energy: 0.994 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 46 Temperature: 1.050000 Total energy: -460.861027 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -460.861027 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -461.044479 (E_RNA) where: Base-Base interactions energy: -318.705 where: short stacking energy: -149.798 Base-Backbone interact. energy: -0.702 local terms energy: -141.637084 where: bonds (distance) C4'-P energy: -24.726 bonds (distance) P-C4' energy: -27.432 flat angles C4'-P-C4' energy: -29.390 flat angles P-C4'-P energy: -17.357 tors. eta vs tors. theta energy: -42.731 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: 6 ===================================== Write number: 46 Temperature: 1.100000 Total energy: -430.880995 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -430.880995 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -433.128843 (E_RNA) where: Base-Base interactions energy: -295.738 where: short stacking energy: -147.429 Base-Backbone interact. energy: -0.003 local terms energy: -137.388015 where: bonds (distance) C4'-P energy: -21.421 bonds (distance) P-C4' energy: -21.081 flat angles C4'-P-C4' energy: -31.092 flat angles P-C4'-P energy: -19.517 tors. eta vs tors. theta energy: -44.277 Dist. restrs. and SS energy: 2.248 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 46 Temperature: 1.150000 Total energy: -444.405756 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -444.405756 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -446.064019 (E_RNA) where: Base-Base interactions energy: -302.359 where: short stacking energy: -132.577 Base-Backbone interact. energy: -0.007 local terms energy: -143.698503 where: bonds (distance) C4'-P energy: -22.242 bonds (distance) P-C4' energy: -24.464 flat angles C4'-P-C4' energy: -30.512 flat angles P-C4'-P energy: -20.308 tors. eta vs tors. theta energy: -46.172 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: 9 ===================================== Write number: 46 Temperature: 1.200000 Total energy: -367.888785 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -367.888785 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -368.177701 (E_RNA) where: Base-Base interactions energy: -241.200 where: short stacking energy: -112.105 Base-Backbone interact. energy: -0.580 local terms energy: -126.396798 where: bonds (distance) C4'-P energy: -21.336 bonds (distance) P-C4' energy: -29.466 flat angles C4'-P-C4' energy: -27.029 flat angles P-C4'-P energy: -15.996 tors. eta vs tors. theta energy: -32.570 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: 3 ===================================== Write number: 46 Temperature: 1.250000 Total energy: -364.550820 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -364.550820 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -364.873103 (E_RNA) where: Base-Base interactions energy: -248.806 where: short stacking energy: -118.471 Base-Backbone interact. energy: -0.033 local terms energy: -116.033600 where: bonds (distance) C4'-P energy: -17.452 bonds (distance) P-C4' energy: -19.836 flat angles C4'-P-C4' energy: -25.232 flat angles P-C4'-P energy: -16.720 tors. eta vs tors. theta energy: -36.792 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: 4 ===================================== Write number: 46 Temperature: 1.300000 Total energy: -348.921513 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -348.921513 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -349.286438 (E_RNA) where: Base-Base interactions energy: -234.988 where: short stacking energy: -96.022 Base-Backbone interact. energy: -0.294 local terms energy: -114.004107 where: bonds (distance) C4'-P energy: -23.077 bonds (distance) P-C4' energy: -23.131 flat angles C4'-P-C4' energy: -27.237 flat angles P-C4'-P energy: -16.597 tors. eta vs tors. theta energy: -23.961 Dist. restrs. and SS energy: 0.365 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 46 Temperature: 1.350000 Total energy: -359.694984 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -359.694984 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -361.012668 (E_RNA) where: Base-Base interactions energy: -239.424 where: short stacking energy: -97.908 Base-Backbone interact. energy: -0.531 local terms energy: -121.058392 where: bonds (distance) C4'-P energy: -24.789 bonds (distance) P-C4' energy: -25.451 flat angles C4'-P-C4' energy: -28.029 flat angles P-C4'-P energy: -14.161 tors. eta vs tors. theta energy: -28.628 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: 1, replica: 5 ===================================== Write number: 47 Temperature: 0.900000 Total energy: -470.023781 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -470.023781 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -471.293448 (E_RNA) where: Base-Base interactions energy: -313.859 where: short stacking energy: -152.796 Base-Backbone interact. energy: -0.180 local terms energy: -157.254208 where: bonds (distance) C4'-P energy: -26.947 bonds (distance) P-C4' energy: -28.331 flat angles C4'-P-C4' energy: -29.900 flat angles P-C4'-P energy: -24.578 tors. eta vs tors. theta energy: -47.497 Dist. restrs. and SS energy: 1.270 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 47 Temperature: 0.950000 Total energy: -463.147441 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -463.147441 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -463.280737 (E_RNA) where: Base-Base interactions energy: -321.841 where: short stacking energy: -129.484 Base-Backbone interact. energy: 1.538 local terms energy: -142.978387 where: bonds (distance) C4'-P energy: -26.121 bonds (distance) P-C4' energy: -24.936 flat angles C4'-P-C4' energy: -29.085 flat angles P-C4'-P energy: -22.970 tors. eta vs tors. theta energy: -39.867 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: 2 ===================================== Write number: 47 Temperature: 1.000000 Total energy: -430.061445 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -430.061445 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -430.226670 (E_RNA) where: Base-Base interactions energy: -291.520 where: short stacking energy: -134.955 Base-Backbone interact. energy: -0.095 local terms energy: -138.612438 where: bonds (distance) C4'-P energy: -25.760 bonds (distance) P-C4' energy: -27.342 flat angles C4'-P-C4' energy: -23.106 flat angles P-C4'-P energy: -22.385 tors. eta vs tors. theta energy: -40.019 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: 10 ===================================== Write number: 47 Temperature: 1.050000 Total energy: -438.209144 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -438.209144 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -439.681859 (E_RNA) where: Base-Base interactions energy: -290.684 where: short stacking energy: -138.917 Base-Backbone interact. energy: -0.134 local terms energy: -148.863834 where: bonds (distance) C4'-P energy: -20.688 bonds (distance) P-C4' energy: -29.471 flat angles C4'-P-C4' energy: -30.497 flat angles P-C4'-P energy: -25.076 tors. eta vs tors. theta energy: -43.131 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: 5, replica: 6 ===================================== Write number: 47 Temperature: 1.100000 Total energy: -437.610474 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -437.610474 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -438.146435 (E_RNA) where: Base-Base interactions energy: -301.058 where: short stacking energy: -132.845 Base-Backbone interact. energy: -0.734 local terms energy: -136.354658 where: bonds (distance) C4'-P energy: -26.648 bonds (distance) P-C4' energy: -15.457 flat angles C4'-P-C4' energy: -29.395 flat angles P-C4'-P energy: -19.586 tors. eta vs tors. theta energy: -45.269 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: 8 ===================================== Write number: 47 Temperature: 1.150000 Total energy: -411.578014 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -411.578014 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -411.899111 (E_RNA) where: Base-Base interactions energy: -280.269 where: short stacking energy: -122.976 Base-Backbone interact. energy: -0.352 local terms energy: -131.278094 where: bonds (distance) C4'-P energy: -24.982 bonds (distance) P-C4' energy: -26.709 flat angles C4'-P-C4' energy: -25.288 flat angles P-C4'-P energy: -18.093 tors. eta vs tors. theta energy: -36.207 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: 9 ===================================== Write number: 47 Temperature: 1.200000 Total energy: -386.017378 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -386.017378 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -386.199302 (E_RNA) where: Base-Base interactions energy: -260.269 where: short stacking energy: -123.278 Base-Backbone interact. energy: -0.162 local terms energy: -125.768442 where: bonds (distance) C4'-P energy: -18.082 bonds (distance) P-C4' energy: -28.304 flat angles C4'-P-C4' energy: -27.378 flat angles P-C4'-P energy: -20.170 tors. eta vs tors. theta energy: -31.835 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: 47 Temperature: 1.250000 Total energy: -352.369082 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -352.369082 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -353.568627 (E_RNA) where: Base-Base interactions energy: -228.554 where: short stacking energy: -100.149 Base-Backbone interact. energy: -0.951 local terms energy: -124.063220 where: bonds (distance) C4'-P energy: -29.528 bonds (distance) P-C4' energy: -25.311 flat angles C4'-P-C4' energy: -25.026 flat angles P-C4'-P energy: -19.365 tors. eta vs tors. theta energy: -24.833 Dist. restrs. and SS energy: 1.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 47 Temperature: 1.300000 Total energy: -357.647375 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -357.647375 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -357.856404 (E_RNA) where: Base-Base interactions energy: -241.027 where: short stacking energy: -107.585 Base-Backbone interact. energy: -0.630 local terms energy: -116.199424 where: bonds (distance) C4'-P energy: -21.356 bonds (distance) P-C4' energy: -30.365 flat angles C4'-P-C4' energy: -21.586 flat angles P-C4'-P energy: -10.312 tors. eta vs tors. theta energy: -32.581 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: 10, replica: 1 ===================================== Write number: 47 Temperature: 1.350000 Total energy: -357.443284 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -357.443284 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -357.484475 (E_RNA) where: Base-Base interactions energy: -238.432 where: short stacking energy: -101.584 Base-Backbone interact. energy: -0.574 local terms energy: -118.478254 where: bonds (distance) C4'-P energy: -20.806 bonds (distance) P-C4' energy: -21.921 flat angles C4'-P-C4' energy: -24.325 flat angles P-C4'-P energy: -22.789 tors. eta vs tors. theta energy: -28.636 Dist. restrs. and SS energy: 0.041 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 48 Temperature: 0.900000 Total energy: -458.797076 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -458.797076 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -460.422737 (E_RNA) where: Base-Base interactions energy: -308.355 where: short stacking energy: -142.326 Base-Backbone interact. energy: -0.086 local terms energy: -151.980955 where: bonds (distance) C4'-P energy: -25.385 bonds (distance) P-C4' energy: -29.112 flat angles C4'-P-C4' energy: -31.668 flat angles P-C4'-P energy: -19.447 tors. eta vs tors. theta energy: -46.369 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: 7 ===================================== Write number: 48 Temperature: 0.950000 Total energy: -460.550691 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -460.550691 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -460.641153 (E_RNA) where: Base-Base interactions energy: -323.240 where: short stacking energy: -141.239 Base-Backbone interact. energy: -0.473 local terms energy: -136.927389 where: bonds (distance) C4'-P energy: -23.509 bonds (distance) P-C4' energy: -28.539 flat angles C4'-P-C4' energy: -26.481 flat angles P-C4'-P energy: -19.352 tors. eta vs tors. theta energy: -39.047 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: 2 ===================================== Write number: 48 Temperature: 1.000000 Total energy: -441.722194 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -441.722194 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -441.787213 (E_RNA) where: Base-Base interactions energy: -304.925 where: short stacking energy: -139.624 Base-Backbone interact. energy: -0.091 local terms energy: -136.770815 where: bonds (distance) C4'-P energy: -22.567 bonds (distance) P-C4' energy: -25.740 flat angles C4'-P-C4' energy: -31.134 flat angles P-C4'-P energy: -17.411 tors. eta vs tors. theta energy: -39.919 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: 10 ===================================== Write number: 48 Temperature: 1.050000 Total energy: -455.111972 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -455.111972 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -456.241570 (E_RNA) where: Base-Base interactions energy: -311.129 where: short stacking energy: -140.808 Base-Backbone interact. energy: -0.684 local terms energy: -144.429342 where: bonds (distance) C4'-P energy: -22.871 bonds (distance) P-C4' energy: -25.314 flat angles C4'-P-C4' energy: -32.050 flat angles P-C4'-P energy: -19.150 tors. eta vs tors. theta energy: -45.045 Dist. restrs. and SS energy: 1.130 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 48 Temperature: 1.100000 Total energy: -427.275859 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -427.275859 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -427.404242 (E_RNA) where: Base-Base interactions energy: -291.570 where: short stacking energy: -132.670 Base-Backbone interact. energy: -0.143 local terms energy: -135.691046 where: bonds (distance) C4'-P energy: -23.682 bonds (distance) P-C4' energy: -29.153 flat angles C4'-P-C4' energy: -25.297 flat angles P-C4'-P energy: -17.504 tors. eta vs tors. theta energy: -40.055 Dist. restrs. and SS energy: 0.128 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 48 Temperature: 1.150000 Total energy: -390.169154 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -390.169154 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -391.218415 (E_RNA) where: Base-Base interactions energy: -277.511 where: short stacking energy: -128.049 Base-Backbone interact. energy: -0.376 local terms energy: -113.330637 where: bonds (distance) C4'-P energy: -19.880 bonds (distance) P-C4' energy: -16.888 flat angles C4'-P-C4' energy: -26.006 flat angles P-C4'-P energy: -12.974 tors. eta vs tors. theta energy: -37.582 Dist. restrs. and SS energy: 1.049 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 48 Temperature: 1.200000 Total energy: -390.992846 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -390.992846 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -391.253039 (E_RNA) where: Base-Base interactions energy: -256.027 where: short stacking energy: -126.506 Base-Backbone interact. energy: -0.282 local terms energy: -134.944054 where: bonds (distance) C4'-P energy: -24.513 bonds (distance) P-C4' energy: -23.070 flat angles C4'-P-C4' energy: -27.874 flat angles P-C4'-P energy: -21.419 tors. eta vs tors. theta energy: -38.068 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: 4 ===================================== Write number: 48 Temperature: 1.250000 Total energy: -358.915576 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -358.915576 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -360.475685 (E_RNA) where: Base-Base interactions energy: -242.839 where: short stacking energy: -111.604 Base-Backbone interact. energy: -0.431 local terms energy: -117.205809 where: bonds (distance) C4'-P energy: -25.877 bonds (distance) P-C4' energy: -20.497 flat angles C4'-P-C4' energy: -22.733 flat angles P-C4'-P energy: -18.557 tors. eta vs tors. theta energy: -29.542 Dist. restrs. and SS energy: 1.560 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 48 Temperature: 1.300000 Total energy: -372.046314 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -372.046314 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -372.325919 (E_RNA) where: Base-Base interactions energy: -254.160 where: short stacking energy: -116.922 Base-Backbone interact. energy: -0.437 local terms energy: -117.729283 where: bonds (distance) C4'-P energy: -19.137 bonds (distance) P-C4' energy: -19.950 flat angles C4'-P-C4' energy: -25.577 flat angles P-C4'-P energy: -17.904 tors. eta vs tors. theta energy: -35.160 Dist. restrs. and SS energy: 0.280 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 48 Temperature: 1.350000 Total energy: -366.889524 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -366.889524 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -367.077467 (E_RNA) where: Base-Base interactions energy: -246.863 where: short stacking energy: -118.791 Base-Backbone interact. energy: -0.365 local terms energy: -119.849813 where: bonds (distance) C4'-P energy: -20.337 bonds (distance) P-C4' energy: -26.340 flat angles C4'-P-C4' energy: -25.094 flat angles P-C4'-P energy: -11.826 tors. eta vs tors. theta energy: -36.252 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: 1, replica: 5 ===================================== Write number: 49 Temperature: 0.900000 Total energy: -463.752953 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -463.752953 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -464.895019 (E_RNA) where: Base-Base interactions energy: -320.712 where: short stacking energy: -132.199 Base-Backbone interact. energy: -0.378 local terms energy: -143.804244 where: bonds (distance) C4'-P energy: -26.437 bonds (distance) P-C4' energy: -29.308 flat angles C4'-P-C4' energy: -30.786 flat angles P-C4'-P energy: -18.331 tors. eta vs tors. theta energy: -38.942 Dist. restrs. and SS energy: 1.142 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 49 Temperature: 0.950000 Total energy: -454.225590 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -454.225590 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -454.268222 (E_RNA) where: Base-Base interactions energy: -301.602 where: short stacking energy: -134.991 Base-Backbone interact. energy: -0.082 local terms energy: -152.584793 where: bonds (distance) C4'-P energy: -26.528 bonds (distance) P-C4' energy: -29.399 flat angles C4'-P-C4' energy: -31.087 flat angles P-C4'-P energy: -22.555 tors. eta vs tors. theta energy: -43.017 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: 7 ===================================== Write number: 49 Temperature: 1.000000 Total energy: -443.756403 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -443.756403 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -443.979322 (E_RNA) where: Base-Base interactions energy: -314.094 where: short stacking energy: -136.960 Base-Backbone interact. energy: -0.952 local terms energy: -128.932581 where: bonds (distance) C4'-P energy: -21.246 bonds (distance) P-C4' energy: -21.436 flat angles C4'-P-C4' energy: -31.122 flat angles P-C4'-P energy: -17.436 tors. eta vs tors. theta energy: -37.692 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: 6 ===================================== Write number: 49 Temperature: 1.050000 Total energy: -446.274198 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -446.274198 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -446.779488 (E_RNA) where: Base-Base interactions energy: -299.914 where: short stacking energy: -146.574 Base-Backbone interact. energy: 1.199 local terms energy: -148.064799 where: bonds (distance) C4'-P energy: -26.640 bonds (distance) P-C4' energy: -29.178 flat angles C4'-P-C4' energy: -26.451 flat angles P-C4'-P energy: -20.407 tors. eta vs tors. theta energy: -45.389 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: 10 ===================================== Write number: 49 Temperature: 1.100000 Total energy: -443.767352 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -443.767352 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -444.097699 (E_RNA) where: Base-Base interactions energy: -293.270 where: short stacking energy: -135.999 Base-Backbone interact. energy: -0.210 local terms energy: -150.617586 where: bonds (distance) C4'-P energy: -29.012 bonds (distance) P-C4' energy: -21.805 flat angles C4'-P-C4' energy: -32.645 flat angles P-C4'-P energy: -23.474 tors. eta vs tors. theta energy: -43.682 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: 6, replica: 9 ===================================== Write number: 49 Temperature: 1.150000 Total energy: -427.026134 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -427.026134 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -427.674589 (E_RNA) where: Base-Base interactions energy: -287.906 where: short stacking energy: -128.328 Base-Backbone interact. energy: -0.225 local terms energy: -139.544140 where: bonds (distance) C4'-P energy: -25.977 bonds (distance) P-C4' energy: -22.757 flat angles C4'-P-C4' energy: -24.355 flat angles P-C4'-P energy: -24.575 tors. eta vs tors. theta energy: -41.881 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: 7, replica: 8 ===================================== Write number: 49 Temperature: 1.200000 Total energy: -377.747297 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -377.747297 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -377.773408 (E_RNA) where: Base-Base interactions energy: -246.952 where: short stacking energy: -128.255 Base-Backbone interact. energy: 2.450 local terms energy: -133.271359 where: bonds (distance) C4'-P energy: -23.111 bonds (distance) P-C4' energy: -25.635 flat angles C4'-P-C4' energy: -28.050 flat angles P-C4'-P energy: -18.082 tors. eta vs tors. theta energy: -38.394 Dist. restrs. and SS energy: 0.026 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 49 Temperature: 1.250000 Total energy: -358.240534 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -358.240534 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -358.990810 (E_RNA) where: Base-Base interactions energy: -231.094 where: short stacking energy: -113.506 Base-Backbone interact. energy: -0.325 local terms energy: -127.571957 where: bonds (distance) C4'-P energy: -25.024 bonds (distance) P-C4' energy: -27.885 flat angles C4'-P-C4' energy: -27.465 flat angles P-C4'-P energy: -16.394 tors. eta vs tors. theta energy: -30.804 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: 9, replica: 4 ===================================== Write number: 49 Temperature: 1.300000 Total energy: -370.188782 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -370.188782 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -370.795821 (E_RNA) where: Base-Base interactions energy: -251.409 where: short stacking energy: -127.842 Base-Backbone interact. energy: -0.084 local terms energy: -119.302645 where: bonds (distance) C4'-P energy: -15.708 bonds (distance) P-C4' energy: -21.073 flat angles C4'-P-C4' energy: -30.245 flat angles P-C4'-P energy: -17.610 tors. eta vs tors. theta energy: -34.667 Dist. restrs. and SS energy: 0.607 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 49 Temperature: 1.350000 Total energy: -372.451059 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -372.451059 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -372.731880 (E_RNA) where: Base-Base interactions energy: -253.243 where: short stacking energy: -118.344 Base-Backbone interact. energy: -0.282 local terms energy: -119.207001 where: bonds (distance) C4'-P energy: -20.514 bonds (distance) P-C4' energy: -22.053 flat angles C4'-P-C4' energy: -27.354 flat angles P-C4'-P energy: -15.199 tors. eta vs tors. theta energy: -34.087 Dist. restrs. and SS energy: 0.281 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 50 Temperature: 0.900000 Total energy: -462.770238 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -462.770238 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -464.041537 (E_RNA) where: Base-Base interactions energy: -321.324 where: short stacking energy: -134.437 Base-Backbone interact. energy: -0.305 local terms energy: -142.412114 where: bonds (distance) C4'-P energy: -28.523 bonds (distance) P-C4' energy: -25.909 flat angles C4'-P-C4' energy: -30.098 flat angles P-C4'-P energy: -20.318 tors. eta vs tors. theta energy: -37.564 Dist. restrs. and SS energy: 1.271 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 50 Temperature: 0.950000 Total energy: -458.564277 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -458.564277 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -458.671021 (E_RNA) where: Base-Base interactions energy: -306.862 where: short stacking energy: -151.782 Base-Backbone interact. energy: -0.062 local terms energy: -151.747311 where: bonds (distance) C4'-P energy: -27.764 bonds (distance) P-C4' energy: -28.265 flat angles C4'-P-C4' energy: -28.928 flat angles P-C4'-P energy: -24.516 tors. eta vs tors. theta energy: -42.275 Dist. restrs. and SS energy: 0.107 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 50 Temperature: 1.000000 Total energy: -450.614165 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -450.614165 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -451.085006 (E_RNA) where: Base-Base interactions energy: -301.738 where: short stacking energy: -141.957 Base-Backbone interact. energy: -0.008 local terms energy: -149.338624 where: bonds (distance) C4'-P energy: -30.037 bonds (distance) P-C4' energy: -21.709 flat angles C4'-P-C4' energy: -32.356 flat angles P-C4'-P energy: -18.730 tors. eta vs tors. theta energy: -46.506 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: 7 ===================================== Write number: 50 Temperature: 1.050000 Total energy: -447.742971 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -447.742971 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -448.139489 (E_RNA) where: Base-Base interactions energy: -304.554 where: short stacking energy: -127.155 Base-Backbone interact. energy: -0.175 local terms energy: -143.410440 where: bonds (distance) C4'-P energy: -24.678 bonds (distance) P-C4' energy: -29.470 flat angles C4'-P-C4' energy: -32.582 flat angles P-C4'-P energy: -20.774 tors. eta vs tors. theta energy: -35.906 Dist. restrs. and SS energy: 0.397 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 50 Temperature: 1.100000 Total energy: -440.890047 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -440.890047 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -441.746875 (E_RNA) where: Base-Base interactions energy: -297.007 where: short stacking energy: -131.157 Base-Backbone interact. energy: -0.217 local terms energy: -144.523289 where: bonds (distance) C4'-P energy: -23.604 bonds (distance) P-C4' energy: -21.804 flat angles C4'-P-C4' energy: -28.554 flat angles P-C4'-P energy: -24.719 tors. eta vs tors. theta energy: -45.842 Dist. restrs. and SS energy: 0.857 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 50 Temperature: 1.150000 Total energy: -439.063267 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -439.063267 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -440.942865 (E_RNA) where: Base-Base interactions energy: -302.213 where: short stacking energy: -142.325 Base-Backbone interact. energy: -0.012 local terms energy: -138.717963 where: bonds (distance) C4'-P energy: -20.839 bonds (distance) P-C4' energy: -28.011 flat angles C4'-P-C4' energy: -25.570 flat angles P-C4'-P energy: -21.037 tors. eta vs tors. theta energy: -43.260 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: 7, replica: 8 ===================================== Write number: 50 Temperature: 1.200000 Total energy: -399.847645 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -399.847645 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -400.375518 (E_RNA) where: Base-Base interactions energy: -265.128 where: short stacking energy: -127.938 Base-Backbone interact. energy: 1.873 local terms energy: -137.120931 where: bonds (distance) C4'-P energy: -24.755 bonds (distance) P-C4' energy: -27.424 flat angles C4'-P-C4' energy: -26.634 flat angles P-C4'-P energy: -18.392 tors. eta vs tors. theta energy: -39.915 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: 8, replica: 1 ===================================== Write number: 50 Temperature: 1.250000 Total energy: -358.635701 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -358.635701 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -358.870956 (E_RNA) where: Base-Base interactions energy: -247.445 where: short stacking energy: -113.087 Base-Backbone interact. energy: -0.483 local terms energy: -110.943751 where: bonds (distance) C4'-P energy: -17.051 bonds (distance) P-C4' energy: -27.205 flat angles C4'-P-C4' energy: -24.457 flat angles P-C4'-P energy: -13.722 tors. eta vs tors. theta energy: -28.509 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: 4 ===================================== Write number: 50 Temperature: 1.300000 Total energy: -369.305792 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -369.305792 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -371.382109 (E_RNA) where: Base-Base interactions energy: -253.663 where: short stacking energy: -108.018 Base-Backbone interact. energy: -0.167 local terms energy: -117.552538 where: bonds (distance) C4'-P energy: -16.545 bonds (distance) P-C4' energy: -22.992 flat angles C4'-P-C4' energy: -26.574 flat angles P-C4'-P energy: -20.700 tors. eta vs tors. theta energy: -30.742 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: 10, replica: 3 ===================================== Write number: 50 Temperature: 1.350000 Total energy: -361.361624 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -361.361624 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -361.467003 (E_RNA) where: Base-Base interactions energy: -244.757 where: short stacking energy: -112.515 Base-Backbone interact. energy: -0.285 local terms energy: -116.425675 where: bonds (distance) C4'-P energy: -21.168 bonds (distance) P-C4' energy: -20.475 flat angles C4'-P-C4' energy: -23.288 flat angles P-C4'-P energy: -18.246 tors. eta vs tors. theta energy: -33.249 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: 1, replica: 5 ===================================== Write number: 51 Temperature: 0.900000 Total energy: -458.002838 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -458.002838 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -459.656978 (E_RNA) where: Base-Base interactions energy: -317.156 where: short stacking energy: -129.165 Base-Backbone interact. energy: -0.456 local terms energy: -142.045131 where: bonds (distance) C4'-P energy: -26.826 bonds (distance) P-C4' energy: -28.065 flat angles C4'-P-C4' energy: -27.197 flat angles P-C4'-P energy: -24.425 tors. eta vs tors. theta energy: -35.532 Dist. restrs. and SS energy: 1.654 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 51 Temperature: 0.950000 Total energy: -471.169054 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -471.169054 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -471.339291 (E_RNA) where: Base-Base interactions energy: -320.187 where: short stacking energy: -153.368 Base-Backbone interact. energy: -0.298 local terms energy: -150.853899 where: bonds (distance) C4'-P energy: -27.361 bonds (distance) P-C4' energy: -21.133 flat angles C4'-P-C4' energy: -31.439 flat angles P-C4'-P energy: -22.576 tors. eta vs tors. theta energy: -48.346 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: 2 ===================================== Write number: 51 Temperature: 1.000000 Total energy: -455.089181 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -455.089181 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -455.324136 (E_RNA) where: Base-Base interactions energy: -320.247 where: short stacking energy: -138.942 Base-Backbone interact. energy: -0.287 local terms energy: -134.790519 where: bonds (distance) C4'-P energy: -27.230 bonds (distance) P-C4' energy: -24.010 flat angles C4'-P-C4' energy: -25.569 flat angles P-C4'-P energy: -18.207 tors. eta vs tors. theta energy: -39.774 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: 7 ===================================== Write number: 51 Temperature: 1.050000 Total energy: -450.603734 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -450.603734 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -452.448507 (E_RNA) where: Base-Base interactions energy: -315.928 where: short stacking energy: -142.208 Base-Backbone interact. energy: -0.378 local terms energy: -136.143338 where: bonds (distance) C4'-P energy: -17.576 bonds (distance) P-C4' energy: -23.487 flat angles C4'-P-C4' energy: -31.979 flat angles P-C4'-P energy: -20.788 tors. eta vs tors. theta energy: -42.314 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: 5, replica: 10 ===================================== Write number: 51 Temperature: 1.100000 Total energy: -421.799639 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -421.799639 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -422.004421 (E_RNA) where: Base-Base interactions energy: -280.664 where: short stacking energy: -125.663 Base-Backbone interact. energy: -0.002 local terms energy: -141.338770 where: bonds (distance) C4'-P energy: -22.562 bonds (distance) P-C4' energy: -31.588 flat angles C4'-P-C4' energy: -27.491 flat angles P-C4'-P energy: -21.159 tors. eta vs tors. theta energy: -38.539 Dist. restrs. and SS energy: 0.205 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 51 Temperature: 1.150000 Total energy: -430.665459 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -430.665459 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -433.075405 (E_RNA) where: Base-Base interactions energy: -299.712 where: short stacking energy: -143.797 Base-Backbone interact. energy: -0.009 local terms energy: -133.353998 where: bonds (distance) C4'-P energy: -27.655 bonds (distance) P-C4' energy: -27.054 flat angles C4'-P-C4' energy: -23.546 flat angles P-C4'-P energy: -13.136 tors. eta vs tors. theta energy: -41.963 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: 7, replica: 8 ===================================== Write number: 51 Temperature: 1.200000 Total energy: -416.934842 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -416.934842 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -417.502917 (E_RNA) where: Base-Base interactions energy: -290.235 where: short stacking energy: -129.689 Base-Backbone interact. energy: 0.234 local terms energy: -127.502360 where: bonds (distance) C4'-P energy: -24.470 bonds (distance) P-C4' energy: -24.007 flat angles C4'-P-C4' energy: -21.267 flat angles P-C4'-P energy: -18.939 tors. eta vs tors. theta energy: -38.820 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: 8, replica: 1 ===================================== Write number: 51 Temperature: 1.250000 Total energy: -370.933465 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -370.933465 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -371.114789 (E_RNA) where: Base-Base interactions energy: -248.322 where: short stacking energy: -119.090 Base-Backbone interact. energy: 0.176 local terms energy: -122.968083 where: bonds (distance) C4'-P energy: -16.592 bonds (distance) P-C4' energy: -26.705 flat angles C4'-P-C4' energy: -29.996 flat angles P-C4'-P energy: -15.483 tors. eta vs tors. theta energy: -34.192 Dist. restrs. and SS energy: 0.181 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 51 Temperature: 1.300000 Total energy: -364.450493 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -364.450493 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -365.721679 (E_RNA) where: Base-Base interactions energy: -241.570 where: short stacking energy: -109.479 Base-Backbone interact. energy: 1.539 local terms energy: -125.690401 where: bonds (distance) C4'-P energy: -20.884 bonds (distance) P-C4' energy: -32.021 flat angles C4'-P-C4' energy: -24.239 flat angles P-C4'-P energy: -18.724 tors. eta vs tors. theta energy: -29.823 Dist. restrs. and SS energy: 1.271 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 51 Temperature: 1.350000 Total energy: -374.284641 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -374.284641 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -375.428580 (E_RNA) where: Base-Base interactions energy: -265.250 where: short stacking energy: -111.963 Base-Backbone interact. energy: -0.166 local terms energy: -110.012782 where: bonds (distance) C4'-P energy: -25.585 bonds (distance) P-C4' energy: -18.566 flat angles C4'-P-C4' energy: -26.255 flat angles P-C4'-P energy: -9.693 tors. eta vs tors. theta energy: -29.914 Dist. restrs. and SS energy: 1.144 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 52 Temperature: 0.900000 Total energy: -459.795363 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -459.795363 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -460.845295 (E_RNA) where: Base-Base interactions energy: -327.820 where: short stacking energy: -140.322 Base-Backbone interact. energy: 1.226 local terms energy: -134.252165 where: bonds (distance) C4'-P energy: -22.258 bonds (distance) P-C4' energy: -27.036 flat angles C4'-P-C4' energy: -26.937 flat angles P-C4'-P energy: -19.732 tors. eta vs tors. theta energy: -38.289 Dist. restrs. and SS energy: 1.050 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 52 Temperature: 0.950000 Total energy: -467.300197 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -467.300197 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -467.805408 (E_RNA) where: Base-Base interactions energy: -311.175 where: short stacking energy: -153.450 Base-Backbone interact. energy: -0.001 local terms energy: -156.630042 where: bonds (distance) C4'-P energy: -26.175 bonds (distance) P-C4' energy: -29.676 flat angles C4'-P-C4' energy: -33.140 flat angles P-C4'-P energy: -22.907 tors. eta vs tors. theta energy: -44.732 Dist. restrs. and SS energy: 0.505 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 52 Temperature: 1.000000 Total energy: -451.970712 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -451.970712 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -452.006117 (E_RNA) where: Base-Base interactions energy: -311.549 where: short stacking energy: -143.686 Base-Backbone interact. energy: -0.509 local terms energy: -139.947482 where: bonds (distance) C4'-P energy: -29.554 bonds (distance) P-C4' energy: -28.021 flat angles C4'-P-C4' energy: -29.810 flat angles P-C4'-P energy: -13.940 tors. eta vs tors. theta energy: -38.622 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: 7 ===================================== Write number: 52 Temperature: 1.050000 Total energy: -431.689317 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -431.689317 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -431.779173 (E_RNA) where: Base-Base interactions energy: -295.368 where: short stacking energy: -133.869 Base-Backbone interact. energy: -0.841 local terms energy: -135.570041 where: bonds (distance) C4'-P energy: -16.923 bonds (distance) P-C4' energy: -28.491 flat angles C4'-P-C4' energy: -28.409 flat angles P-C4'-P energy: -20.285 tors. eta vs tors. theta energy: -41.463 Dist. restrs. and SS energy: 0.090 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 52 Temperature: 1.100000 Total energy: -437.545256 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -437.545256 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -440.223256 (E_RNA) where: Base-Base interactions energy: -304.379 where: short stacking energy: -132.151 Base-Backbone interact. energy: -0.009 local terms energy: -135.834765 where: bonds (distance) C4'-P energy: -22.205 bonds (distance) P-C4' energy: -27.355 flat angles C4'-P-C4' energy: -29.315 flat angles P-C4'-P energy: -16.775 tors. eta vs tors. theta energy: -40.186 Dist. restrs. and SS energy: 2.678 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 52 Temperature: 1.150000 Total energy: -399.239900 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -399.239900 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -400.492883 (E_RNA) where: Base-Base interactions energy: -267.512 where: short stacking energy: -130.440 Base-Backbone interact. energy: -0.797 local terms energy: -132.184740 where: bonds (distance) C4'-P energy: -25.120 bonds (distance) P-C4' energy: -27.760 flat angles C4'-P-C4' energy: -25.562 flat angles P-C4'-P energy: -18.487 tors. eta vs tors. theta energy: -35.256 Dist. restrs. and SS energy: 1.253 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 52 Temperature: 1.200000 Total energy: -375.034385 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -375.034385 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -375.134659 (E_RNA) where: Base-Base interactions energy: -248.773 where: short stacking energy: -121.195 Base-Backbone interact. energy: -0.021 local terms energy: -126.340739 where: bonds (distance) C4'-P energy: -23.861 bonds (distance) P-C4' energy: -23.598 flat angles C4'-P-C4' energy: -24.827 flat angles P-C4'-P energy: -20.625 tors. eta vs tors. theta energy: -33.430 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: 52 Temperature: 1.250000 Total energy: -383.935578 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -383.935578 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -384.570053 (E_RNA) where: Base-Base interactions energy: -257.812 where: short stacking energy: -116.583 Base-Backbone interact. energy: -0.580 local terms energy: -126.178116 where: bonds (distance) C4'-P energy: -23.409 bonds (distance) P-C4' energy: -23.869 flat angles C4'-P-C4' energy: -29.627 flat angles P-C4'-P energy: -14.682 tors. eta vs tors. theta energy: -34.590 Dist. restrs. and SS energy: 0.634 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 52 Temperature: 1.300000 Total energy: -364.289205 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -364.289205 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -364.774401 (E_RNA) where: Base-Base interactions energy: -239.521 where: short stacking energy: -114.199 Base-Backbone interact. energy: 2.549 local terms energy: -127.802574 where: bonds (distance) C4'-P energy: -28.170 bonds (distance) P-C4' energy: -25.696 flat angles C4'-P-C4' energy: -21.758 flat angles P-C4'-P energy: -16.768 tors. eta vs tors. theta energy: -35.411 Dist. restrs. and SS energy: 0.485 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 52 Temperature: 1.350000 Total energy: -351.745716 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -351.745716 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -352.582055 (E_RNA) where: Base-Base interactions energy: -252.164 where: short stacking energy: -109.772 Base-Backbone interact. energy: 0.141 local terms energy: -100.559142 where: bonds (distance) C4'-P energy: -19.398 bonds (distance) P-C4' energy: -17.801 flat angles C4'-P-C4' energy: -24.439 flat angles P-C4'-P energy: -9.159 tors. eta vs tors. theta energy: -29.762 Dist. restrs. and SS energy: 0.836 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 53 Temperature: 0.900000 Total energy: -462.408704 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -462.408704 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -464.410789 (E_RNA) where: Base-Base interactions energy: -325.106 where: short stacking energy: -137.576 Base-Backbone interact. energy: 0.478 local terms energy: -139.782277 where: bonds (distance) C4'-P energy: -23.142 bonds (distance) P-C4' energy: -26.802 flat angles C4'-P-C4' energy: -29.792 flat angles P-C4'-P energy: -21.844 tors. eta vs tors. theta energy: -38.202 Dist. restrs. and SS energy: 2.002 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 53 Temperature: 0.950000 Total energy: -458.853744 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -458.853744 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -459.007278 (E_RNA) where: Base-Base interactions energy: -321.946 where: short stacking energy: -149.452 Base-Backbone interact. energy: -0.050 local terms energy: -137.011303 where: bonds (distance) C4'-P energy: -25.655 bonds (distance) P-C4' energy: -24.426 flat angles C4'-P-C4' energy: -27.807 flat angles P-C4'-P energy: -15.175 tors. eta vs tors. theta energy: -43.949 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: 6 ===================================== Write number: 53 Temperature: 1.000000 Total energy: -449.221335 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -449.221335 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -449.233041 (E_RNA) where: Base-Base interactions energy: -306.746 where: short stacking energy: -127.788 Base-Backbone interact. energy: -0.780 local terms energy: -141.707364 where: bonds (distance) C4'-P energy: -28.292 bonds (distance) P-C4' energy: -22.726 flat angles C4'-P-C4' energy: -29.505 flat angles P-C4'-P energy: -19.850 tors. eta vs tors. theta energy: -41.335 Dist. restrs. and SS energy: 0.012 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 53 Temperature: 1.050000 Total energy: -441.576538 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -441.576538 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -441.704536 (E_RNA) where: Base-Base interactions energy: -304.945 where: short stacking energy: -137.539 Base-Backbone interact. energy: -0.530 local terms energy: -136.229488 where: bonds (distance) C4'-P energy: -27.111 bonds (distance) P-C4' energy: -24.805 flat angles C4'-P-C4' energy: -26.006 flat angles P-C4'-P energy: -19.759 tors. eta vs tors. theta energy: -38.549 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: 9 ===================================== Write number: 53 Temperature: 1.100000 Total energy: -431.349667 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -431.349667 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -431.520767 (E_RNA) where: Base-Base interactions energy: -302.295 where: short stacking energy: -129.033 Base-Backbone interact. energy: -0.638 local terms energy: -128.588043 where: bonds (distance) C4'-P energy: -26.334 bonds (distance) P-C4' energy: -19.806 flat angles C4'-P-C4' energy: -30.126 flat angles P-C4'-P energy: -17.572 tors. eta vs tors. theta energy: -34.750 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: 10 ===================================== Write number: 53 Temperature: 1.150000 Total energy: -417.413563 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -417.413563 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -417.537878 (E_RNA) where: Base-Base interactions energy: -276.163 where: short stacking energy: -129.848 Base-Backbone interact. energy: -0.775 local terms energy: -140.599513 where: bonds (distance) C4'-P energy: -25.230 bonds (distance) P-C4' energy: -22.847 flat angles C4'-P-C4' energy: -28.766 flat angles P-C4'-P energy: -23.511 tors. eta vs tors. theta energy: -40.245 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: 1 ===================================== Write number: 53 Temperature: 1.200000 Total energy: -377.693357 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -377.693357 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -380.320555 (E_RNA) where: Base-Base interactions energy: -250.741 where: short stacking energy: -119.488 Base-Backbone interact. energy: 0.110 local terms energy: -129.689050 where: bonds (distance) C4'-P energy: -26.344 bonds (distance) P-C4' energy: -25.132 flat angles C4'-P-C4' energy: -27.809 flat angles P-C4'-P energy: -14.493 tors. eta vs tors. theta energy: -35.911 Dist. restrs. and SS energy: 2.627 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 53 Temperature: 1.250000 Total energy: -399.555330 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -399.555330 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -399.728860 (E_RNA) where: Base-Base interactions energy: -276.349 where: short stacking energy: -132.759 Base-Backbone interact. energy: -0.026 local terms energy: -123.353761 where: bonds (distance) C4'-P energy: -22.265 bonds (distance) P-C4' energy: -22.313 flat angles C4'-P-C4' energy: -23.195 flat angles P-C4'-P energy: -17.913 tors. eta vs tors. theta energy: -37.667 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: 9, replica: 8 ===================================== Write number: 53 Temperature: 1.300000 Total energy: -359.543654 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -359.543654 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -360.023197 (E_RNA) where: Base-Base interactions energy: -237.449 where: short stacking energy: -106.369 Base-Backbone interact. energy: -0.269 local terms energy: -122.305630 where: bonds (distance) C4'-P energy: -15.266 bonds (distance) P-C4' energy: -29.177 flat angles C4'-P-C4' energy: -28.084 flat angles P-C4'-P energy: -16.544 tors. eta vs tors. theta energy: -33.235 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: 4 ===================================== Write number: 53 Temperature: 1.350000 Total energy: -324.686872 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -324.686872 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -325.066492 (E_RNA) where: Base-Base interactions energy: -203.699 where: short stacking energy: -90.646 Base-Backbone interact. energy: -0.709 local terms energy: -120.658474 where: bonds (distance) C4'-P energy: -22.233 bonds (distance) P-C4' energy: -26.494 flat angles C4'-P-C4' energy: -25.702 flat angles P-C4'-P energy: -15.312 tors. eta vs tors. theta energy: -30.917 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: 2 ===================================== Write number: 54 Temperature: 0.900000 Total energy: -462.048232 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -462.048232 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -462.194272 (E_RNA) where: Base-Base interactions energy: -310.583 where: short stacking energy: -161.124 Base-Backbone interact. energy: -0.851 local terms energy: -150.760833 where: bonds (distance) C4'-P energy: -28.257 bonds (distance) P-C4' energy: -23.139 flat angles C4'-P-C4' energy: -31.014 flat angles P-C4'-P energy: -20.862 tors. eta vs tors. theta energy: -47.488 Dist. restrs. and SS energy: 0.146 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 54 Temperature: 0.950000 Total energy: -458.264120 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -458.264120 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -459.438495 (E_RNA) where: Base-Base interactions energy: -325.275 where: short stacking energy: -133.302 Base-Backbone interact. energy: 0.011 local terms energy: -134.173841 where: bonds (distance) C4'-P energy: -26.830 bonds (distance) P-C4' energy: -26.817 flat angles C4'-P-C4' energy: -28.399 flat angles P-C4'-P energy: -17.555 tors. eta vs tors. theta energy: -34.574 Dist. restrs. and SS energy: 1.174 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 54 Temperature: 1.000000 Total energy: -475.942837 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -475.942837 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -476.202003 (E_RNA) where: Base-Base interactions energy: -336.329 where: short stacking energy: -148.498 Base-Backbone interact. energy: -0.321 local terms energy: -139.552217 where: bonds (distance) C4'-P energy: -21.944 bonds (distance) P-C4' energy: -23.906 flat angles C4'-P-C4' energy: -29.546 flat angles P-C4'-P energy: -22.782 tors. eta vs tors. theta energy: -41.374 Dist. restrs. and SS energy: 0.259 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 54 Temperature: 1.050000 Total energy: -428.498738 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -428.498738 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -428.726350 (E_RNA) where: Base-Base interactions energy: -295.057 where: short stacking energy: -122.282 Base-Backbone interact. energy: -0.744 local terms energy: -132.925071 where: bonds (distance) C4'-P energy: -21.726 bonds (distance) P-C4' energy: -24.426 flat angles C4'-P-C4' energy: -29.492 flat angles P-C4'-P energy: -19.269 tors. eta vs tors. theta energy: -38.011 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: 10 ===================================== Write number: 54 Temperature: 1.100000 Total energy: -425.770826 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -425.770826 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -426.507099 (E_RNA) where: Base-Base interactions energy: -282.851 where: short stacking energy: -141.038 Base-Backbone interact. energy: -0.134 local terms energy: -143.521973 where: bonds (distance) C4'-P energy: -27.181 bonds (distance) P-C4' energy: -26.026 flat angles C4'-P-C4' energy: -28.890 flat angles P-C4'-P energy: -17.775 tors. eta vs tors. theta energy: -43.650 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: 6, replica: 9 ===================================== Write number: 54 Temperature: 1.150000 Total energy: -427.170265 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -427.170265 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -427.271469 (E_RNA) where: Base-Base interactions energy: -287.762 where: short stacking energy: -128.071 Base-Backbone interact. energy: 0.717 local terms energy: -140.226909 where: bonds (distance) C4'-P energy: -28.617 bonds (distance) P-C4' energy: -24.211 flat angles C4'-P-C4' energy: -28.473 flat angles P-C4'-P energy: -17.125 tors. eta vs tors. theta energy: -41.801 Dist. restrs. and SS energy: 0.101 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 54 Temperature: 1.200000 Total energy: -375.910874 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -375.910874 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -376.072973 (E_RNA) where: Base-Base interactions energy: -261.792 where: short stacking energy: -117.906 Base-Backbone interact. energy: -0.171 local terms energy: -114.109900 where: bonds (distance) C4'-P energy: -12.240 bonds (distance) P-C4' energy: -22.456 flat angles C4'-P-C4' energy: -26.401 flat angles P-C4'-P energy: -18.685 tors. eta vs tors. theta energy: -34.329 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: 1 ===================================== Write number: 54 Temperature: 1.250000 Total energy: -376.216648 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -376.216648 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -376.415737 (E_RNA) where: Base-Base interactions energy: -249.742 where: short stacking energy: -116.436 Base-Backbone interact. energy: -0.149 local terms energy: -126.525286 where: bonds (distance) C4'-P energy: -21.105 bonds (distance) P-C4' energy: -24.526 flat angles C4'-P-C4' energy: -27.931 flat angles P-C4'-P energy: -13.369 tors. eta vs tors. theta energy: -39.595 Dist. restrs. and SS energy: 0.199 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 54 Temperature: 1.300000 Total energy: -354.424676 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -354.424676 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -354.629257 (E_RNA) where: Base-Base interactions energy: -236.619 where: short stacking energy: -107.869 Base-Backbone interact. energy: -0.581 local terms energy: -117.429411 where: bonds (distance) C4'-P energy: -21.542 bonds (distance) P-C4' energy: -28.295 flat angles C4'-P-C4' energy: -21.614 flat angles P-C4'-P energy: -17.981 tors. eta vs tors. theta energy: -27.996 Dist. restrs. and SS energy: 0.205 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 54 Temperature: 1.350000 Total energy: -358.655690 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -358.655690 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -359.582104 (E_RNA) where: Base-Base interactions energy: -237.429 where: short stacking energy: -109.892 Base-Backbone interact. energy: -1.025 local terms energy: -121.128446 where: bonds (distance) C4'-P energy: -22.958 bonds (distance) P-C4' energy: -24.307 flat angles C4'-P-C4' energy: -21.560 flat angles P-C4'-P energy: -17.447 tors. eta vs tors. theta energy: -34.856 Dist. restrs. and SS energy: 0.926 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 55 Temperature: 0.900000 Total energy: -466.247306 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -466.247306 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -466.694212 (E_RNA) where: Base-Base interactions energy: -314.084 where: short stacking energy: -150.831 Base-Backbone interact. energy: -0.280 local terms energy: -152.330565 where: bonds (distance) C4'-P energy: -22.088 bonds (distance) P-C4' energy: -33.170 flat angles C4'-P-C4' energy: -29.331 flat angles P-C4'-P energy: -23.268 tors. eta vs tors. theta energy: -44.472 Dist. restrs. and SS energy: 0.447 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 55 Temperature: 0.950000 Total energy: -470.475026 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -470.475026 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -470.676195 (E_RNA) where: Base-Base interactions energy: -327.675 where: short stacking energy: -138.884 Base-Backbone interact. energy: -0.739 local terms energy: -142.261933 where: bonds (distance) C4'-P energy: -20.649 bonds (distance) P-C4' energy: -28.096 flat angles C4'-P-C4' energy: -29.729 flat angles P-C4'-P energy: -23.483 tors. eta vs tors. theta energy: -40.305 Dist. restrs. and SS energy: 0.201 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 55 Temperature: 1.000000 Total energy: -449.767699 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -449.767699 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -452.236779 (E_RNA) where: Base-Base interactions energy: -300.160 where: short stacking energy: -139.218 Base-Backbone interact. energy: -0.008 local terms energy: -152.069191 where: bonds (distance) C4'-P energy: -29.955 bonds (distance) P-C4' energy: -33.075 flat angles C4'-P-C4' energy: -30.503 flat angles P-C4'-P energy: -18.939 tors. eta vs tors. theta energy: -39.597 Dist. restrs. and SS energy: 2.469 (S_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: 55 Temperature: 1.050000 Total energy: -446.384575 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -446.384575 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -446.802215 (E_RNA) where: Base-Base interactions energy: -301.311 where: short stacking energy: -140.503 Base-Backbone interact. energy: -0.085 local terms energy: -145.405654 where: bonds (distance) C4'-P energy: -24.337 bonds (distance) P-C4' energy: -23.369 flat angles C4'-P-C4' energy: -30.493 flat angles P-C4'-P energy: -22.752 tors. eta vs tors. theta energy: -44.454 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: 5, replica: 10 ===================================== Write number: 55 Temperature: 1.100000 Total energy: -428.897528 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -428.897528 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -430.948332 (E_RNA) where: Base-Base interactions energy: -289.117 where: short stacking energy: -141.062 Base-Backbone interact. energy: 0.399 local terms energy: -142.230817 where: bonds (distance) C4'-P energy: -22.269 bonds (distance) P-C4' energy: -27.348 flat angles C4'-P-C4' energy: -29.163 flat angles P-C4'-P energy: -17.890 tors. eta vs tors. theta energy: -45.561 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: 6, replica: 9 ===================================== Write number: 55 Temperature: 1.150000 Total energy: -428.120510 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -428.120510 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -428.448138 (E_RNA) where: Base-Base interactions energy: -288.550 where: short stacking energy: -142.468 Base-Backbone interact. energy: -0.250 local terms energy: -139.647997 where: bonds (distance) C4'-P energy: -24.428 bonds (distance) P-C4' energy: -25.110 flat angles C4'-P-C4' energy: -28.501 flat angles P-C4'-P energy: -19.842 tors. eta vs tors. theta energy: -41.768 Dist. restrs. and SS energy: 0.328 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 55 Temperature: 1.200000 Total energy: -381.701471 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -381.701471 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -383.033980 (E_RNA) where: Base-Base interactions energy: -270.744 where: short stacking energy: -119.868 Base-Backbone interact. energy: -0.139 local terms energy: -112.151393 where: bonds (distance) C4'-P energy: -22.292 bonds (distance) P-C4' energy: -19.733 flat angles C4'-P-C4' energy: -20.242 flat angles P-C4'-P energy: -15.447 tors. eta vs tors. theta energy: -34.438 Dist. restrs. and SS energy: 1.333 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 55 Temperature: 1.250000 Total energy: -384.871760 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -384.871760 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -385.124736 (E_RNA) where: Base-Base interactions energy: -260.196 where: short stacking energy: -115.071 Base-Backbone interact. energy: -0.026 local terms energy: -124.903302 where: bonds (distance) C4'-P energy: -26.713 bonds (distance) P-C4' energy: -22.517 flat angles C4'-P-C4' energy: -23.403 flat angles P-C4'-P energy: -19.027 tors. eta vs tors. theta energy: -33.242 Dist. restrs. and SS energy: 0.253 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 55 Temperature: 1.300000 Total energy: -356.518966 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -356.518966 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -356.655700 (E_RNA) where: Base-Base interactions energy: -237.225 where: short stacking energy: -117.264 Base-Backbone interact. energy: -0.673 local terms energy: -118.757684 where: bonds (distance) C4'-P energy: -21.200 bonds (distance) P-C4' energy: -21.174 flat angles C4'-P-C4' energy: -22.340 flat angles P-C4'-P energy: -19.571 tors. eta vs tors. theta energy: -34.473 Dist. restrs. and SS energy: 0.137 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 55 Temperature: 1.350000 Total energy: -349.436496 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -349.436496 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -351.579388 (E_RNA) where: Base-Base interactions energy: -223.620 where: short stacking energy: -109.860 Base-Backbone interact. energy: -0.116 local terms energy: -127.843170 where: bonds (distance) C4'-P energy: -24.874 bonds (distance) P-C4' energy: -23.211 flat angles C4'-P-C4' energy: -24.844 flat angles P-C4'-P energy: -21.072 tors. eta vs tors. theta energy: -33.841 Dist. restrs. and SS energy: 2.143 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 56 Temperature: 0.900000 Total energy: -469.456071 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -469.456071 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -470.189683 (E_RNA) where: Base-Base interactions energy: -328.694 where: short stacking energy: -137.571 Base-Backbone interact. energy: -0.120 local terms energy: -141.375265 where: bonds (distance) C4'-P energy: -19.767 bonds (distance) P-C4' energy: -28.903 flat angles C4'-P-C4' energy: -29.109 flat angles P-C4'-P energy: -22.795 tors. eta vs tors. theta energy: -40.801 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: 2, replica: 2 ===================================== Write number: 56 Temperature: 0.950000 Total energy: -468.660802 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -468.660802 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -468.854898 (E_RNA) where: Base-Base interactions energy: -324.611 where: short stacking energy: -152.337 Base-Backbone interact. energy: -0.183 local terms energy: -144.060824 where: bonds (distance) C4'-P energy: -26.540 bonds (distance) P-C4' energy: -24.838 flat angles C4'-P-C4' energy: -30.151 flat angles P-C4'-P energy: -20.519 tors. eta vs tors. theta energy: -42.014 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: 56 Temperature: 1.000000 Total energy: -442.650534 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -442.650534 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -442.915807 (E_RNA) where: Base-Base interactions energy: -306.651 where: short stacking energy: -138.507 Base-Backbone interact. energy: -0.298 local terms energy: -135.966498 where: bonds (distance) C4'-P energy: -23.116 bonds (distance) P-C4' energy: -30.692 flat angles C4'-P-C4' energy: -29.536 flat angles P-C4'-P energy: -12.355 tors. eta vs tors. theta energy: -40.267 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: 4, replica: 5 ===================================== Write number: 56 Temperature: 1.050000 Total energy: -438.735073 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -438.735073 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -439.733945 (E_RNA) where: Base-Base interactions energy: -294.708 where: short stacking energy: -136.845 Base-Backbone interact. energy: 0.416 local terms energy: -145.441719 where: bonds (distance) C4'-P energy: -30.257 bonds (distance) P-C4' energy: -23.069 flat angles C4'-P-C4' energy: -31.768 flat angles P-C4'-P energy: -16.437 tors. eta vs tors. theta energy: -43.910 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: 9 ===================================== Write number: 56 Temperature: 1.100000 Total energy: -428.100087 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -428.100087 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -428.198119 (E_RNA) where: Base-Base interactions energy: -294.890 where: short stacking energy: -133.812 Base-Backbone interact. energy: -0.104 local terms energy: -133.204198 where: bonds (distance) C4'-P energy: -21.045 bonds (distance) P-C4' energy: -19.990 flat angles C4'-P-C4' energy: -30.394 flat angles P-C4'-P energy: -20.906 tors. eta vs tors. theta energy: -40.868 Dist. restrs. and SS energy: 0.098 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 56 Temperature: 1.150000 Total energy: -415.512376 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -415.512376 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -416.504952 (E_RNA) where: Base-Base interactions energy: -291.481 where: short stacking energy: -126.309 Base-Backbone interact. energy: -0.535 local terms energy: -124.488571 where: bonds (distance) C4'-P energy: -21.162 bonds (distance) P-C4' energy: -18.896 flat angles C4'-P-C4' energy: -26.830 flat angles P-C4'-P energy: -17.091 tors. eta vs tors. theta energy: -40.510 Dist. restrs. and SS energy: 0.993 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 56 Temperature: 1.200000 Total energy: -375.486734 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -375.486734 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -375.725863 (E_RNA) where: Base-Base interactions energy: -253.905 where: short stacking energy: -119.632 Base-Backbone interact. energy: 0.467 local terms energy: -122.288185 where: bonds (distance) C4'-P energy: -23.801 bonds (distance) P-C4' energy: -18.783 flat angles C4'-P-C4' energy: -30.005 flat angles P-C4'-P energy: -18.180 tors. eta vs tors. theta energy: -31.520 Dist. restrs. and SS energy: 0.239 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 56 Temperature: 1.250000 Total energy: -385.638672 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -385.638672 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -385.976337 (E_RNA) where: Base-Base interactions energy: -252.721 where: short stacking energy: -119.541 Base-Backbone interact. energy: -0.024 local terms energy: -133.230566 where: bonds (distance) C4'-P energy: -22.722 bonds (distance) P-C4' energy: -29.111 flat angles C4'-P-C4' energy: -28.743 flat angles P-C4'-P energy: -16.251 tors. eta vs tors. theta energy: -36.403 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: 8 ===================================== Write number: 56 Temperature: 1.300000 Total energy: -360.768908 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -360.768908 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -361.278776 (E_RNA) where: Base-Base interactions energy: -240.700 where: short stacking energy: -107.123 Base-Backbone interact. energy: -0.687 local terms energy: -119.891393 where: bonds (distance) C4'-P energy: -24.012 bonds (distance) P-C4' energy: -17.823 flat angles C4'-P-C4' energy: -30.802 flat angles P-C4'-P energy: -14.374 tors. eta vs tors. theta energy: -32.880 Dist. restrs. and SS energy: 0.510 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 56 Temperature: 1.350000 Total energy: -349.023125 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -349.023125 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -349.631155 (E_RNA) where: Base-Base interactions energy: -231.364 where: short stacking energy: -106.918 Base-Backbone interact. energy: 0.124 local terms energy: -118.390544 where: bonds (distance) C4'-P energy: -19.567 bonds (distance) P-C4' energy: -22.212 flat angles C4'-P-C4' energy: -24.683 flat angles P-C4'-P energy: -19.358 tors. eta vs tors. theta energy: -32.571 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: 1, replica: 7 ===================================== Write number: 57 Temperature: 0.900000 Total energy: -479.924050 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -479.924050 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.930828 (E_RNA) where: Base-Base interactions energy: -329.228 where: short stacking energy: -142.073 Base-Backbone interact. energy: -0.085 local terms energy: -150.617804 where: bonds (distance) C4'-P energy: -29.835 bonds (distance) P-C4' energy: -27.773 flat angles C4'-P-C4' energy: -31.719 flat angles P-C4'-P energy: -20.486 tors. eta vs tors. theta energy: -40.804 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: 57 Temperature: 0.950000 Total energy: -453.676815 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -453.676815 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -454.142479 (E_RNA) where: Base-Base interactions energy: -302.745 where: short stacking energy: -137.552 Base-Backbone interact. energy: -1.771 local terms energy: -149.625706 where: bonds (distance) C4'-P energy: -29.028 bonds (distance) P-C4' energy: -26.236 flat angles C4'-P-C4' energy: -31.875 flat angles P-C4'-P energy: -17.922 tors. eta vs tors. theta energy: -44.564 Dist. restrs. and SS energy: 0.466 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 57 Temperature: 1.000000 Total energy: -451.236856 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -451.236856 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -451.299958 (E_RNA) where: Base-Base interactions energy: -304.365 where: short stacking energy: -142.469 Base-Backbone interact. energy: -0.132 local terms energy: -146.803022 where: bonds (distance) C4'-P energy: -20.111 bonds (distance) P-C4' energy: -28.831 flat angles C4'-P-C4' energy: -33.592 flat angles P-C4'-P energy: -19.838 tors. eta vs tors. theta energy: -44.431 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: 5 ===================================== Write number: 57 Temperature: 1.050000 Total energy: -440.576909 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -440.576909 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -440.735228 (E_RNA) where: Base-Base interactions energy: -292.721 where: short stacking energy: -139.107 Base-Backbone interact. energy: -0.029 local terms energy: -147.984590 where: bonds (distance) C4'-P energy: -24.055 bonds (distance) P-C4' energy: -28.597 flat angles C4'-P-C4' energy: -32.557 flat angles P-C4'-P energy: -18.493 tors. eta vs tors. theta energy: -44.282 Dist. restrs. and SS energy: 0.158 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 57 Temperature: 1.100000 Total energy: -443.250424 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -443.250424 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -443.580876 (E_RNA) where: Base-Base interactions energy: -299.219 where: short stacking energy: -140.672 Base-Backbone interact. energy: -0.294 local terms energy: -144.067870 where: bonds (distance) C4'-P energy: -27.472 bonds (distance) P-C4' energy: -20.702 flat angles C4'-P-C4' energy: -28.738 flat angles P-C4'-P energy: -22.714 tors. eta vs tors. theta energy: -44.441 Dist. restrs. and SS energy: 0.330 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 57 Temperature: 1.150000 Total energy: -428.269909 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -428.269909 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -429.442127 (E_RNA) where: Base-Base interactions energy: -306.426 where: short stacking energy: -124.033 Base-Backbone interact. energy: -0.588 local terms energy: -122.428632 where: bonds (distance) C4'-P energy: -21.140 bonds (distance) P-C4' energy: -13.488 flat angles C4'-P-C4' energy: -29.003 flat angles P-C4'-P energy: -21.247 tors. eta vs tors. theta energy: -37.550 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: 7, replica: 4 ===================================== Write number: 57 Temperature: 1.200000 Total energy: -390.538509 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -390.538509 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -390.630247 (E_RNA) where: Base-Base interactions energy: -271.659 where: short stacking energy: -117.468 Base-Backbone interact. energy: -0.027 local terms energy: -118.944421 where: bonds (distance) C4'-P energy: -15.476 bonds (distance) P-C4' energy: -27.028 flat angles C4'-P-C4' energy: -28.016 flat angles P-C4'-P energy: -17.497 tors. eta vs tors. theta energy: -30.928 Dist. restrs. and SS energy: 0.092 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 57 Temperature: 1.250000 Total energy: -369.425185 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -369.425185 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -370.262675 (E_RNA) where: Base-Base interactions energy: -256.211 where: short stacking energy: -123.902 Base-Backbone interact. energy: -0.179 local terms energy: -113.872241 where: bonds (distance) C4'-P energy: -16.212 bonds (distance) P-C4' energy: -23.097 flat angles C4'-P-C4' energy: -26.652 flat angles P-C4'-P energy: -18.266 tors. eta vs tors. theta energy: -29.645 Dist. restrs. and SS energy: 0.837 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 57 Temperature: 1.300000 Total energy: -376.509215 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -376.509215 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -377.760897 (E_RNA) where: Base-Base interactions energy: -246.089 where: short stacking energy: -114.577 Base-Backbone interact. energy: -0.032 local terms energy: -131.639857 where: bonds (distance) C4'-P energy: -19.843 bonds (distance) P-C4' energy: -29.595 flat angles C4'-P-C4' energy: -26.826 flat angles P-C4'-P energy: -18.425 tors. eta vs tors. theta energy: -36.952 Dist. restrs. and SS energy: 1.252 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 57 Temperature: 1.350000 Total energy: -346.883154 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -346.883154 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -347.534179 (E_RNA) where: Base-Base interactions energy: -226.748 where: short stacking energy: -104.968 Base-Backbone interact. energy: -0.891 local terms energy: -119.895219 where: bonds (distance) C4'-P energy: -20.357 bonds (distance) P-C4' energy: -22.641 flat angles C4'-P-C4' energy: -27.004 flat angles P-C4'-P energy: -17.298 tors. eta vs tors. theta energy: -32.595 Dist. restrs. and SS energy: 0.651 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 58 Temperature: 0.900000 Total energy: -480.248504 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.248504 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.442189 (E_RNA) where: Base-Base interactions energy: -333.241 where: short stacking energy: -144.605 Base-Backbone interact. energy: -0.118 local terms energy: -147.083090 where: bonds (distance) C4'-P energy: -26.491 bonds (distance) P-C4' energy: -28.284 flat angles C4'-P-C4' energy: -30.591 flat angles P-C4'-P energy: -20.372 tors. eta vs tors. theta energy: -41.345 Dist. restrs. and SS energy: 0.194 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 58 Temperature: 0.950000 Total energy: -477.639533 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.639533 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.767027 (E_RNA) where: Base-Base interactions energy: -320.434 where: short stacking energy: -161.962 Base-Backbone interact. energy: -0.008 local terms energy: -157.325005 where: bonds (distance) C4'-P energy: -28.393 bonds (distance) P-C4' energy: -29.827 flat angles C4'-P-C4' energy: -31.476 flat angles P-C4'-P energy: -21.329 tors. eta vs tors. theta energy: -46.300 Dist. restrs. and SS energy: 0.127 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 58 Temperature: 1.000000 Total energy: -455.948174 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -455.948174 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -457.005705 (E_RNA) where: Base-Base interactions energy: -320.664 where: short stacking energy: -142.531 Base-Backbone interact. energy: -0.025 local terms energy: -136.316548 where: bonds (distance) C4'-P energy: -20.945 bonds (distance) P-C4' energy: -22.277 flat angles C4'-P-C4' energy: -32.059 flat angles P-C4'-P energy: -18.655 tors. eta vs tors. theta energy: -42.381 Dist. restrs. and SS energy: 1.058 (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: 2 ===================================== Write number: 58 Temperature: 1.050000 Total energy: -434.600116 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -434.600116 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -434.688555 (E_RNA) where: Base-Base interactions energy: -296.118 where: short stacking energy: -137.452 Base-Backbone interact. energy: -0.041 local terms energy: -138.528882 where: bonds (distance) C4'-P energy: -20.545 bonds (distance) P-C4' energy: -24.879 flat angles C4'-P-C4' energy: -29.521 flat angles P-C4'-P energy: -22.318 tors. eta vs tors. theta energy: -41.266 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: 9 ===================================== Write number: 58 Temperature: 1.100000 Total energy: -430.519694 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -430.519694 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -431.432490 (E_RNA) where: Base-Base interactions energy: -300.914 where: short stacking energy: -144.287 Base-Backbone interact. energy: 0.226 local terms energy: -130.744411 where: bonds (distance) C4'-P energy: -19.671 bonds (distance) P-C4' energy: -19.472 flat angles C4'-P-C4' energy: -29.349 flat angles P-C4'-P energy: -20.333 tors. eta vs tors. theta energy: -41.920 Dist. restrs. and SS energy: 0.913 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 58 Temperature: 1.150000 Total energy: -396.683761 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -396.683761 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -397.873041 (E_RNA) where: Base-Base interactions energy: -269.429 where: short stacking energy: -120.041 Base-Backbone interact. energy: -0.305 local terms energy: -128.139142 where: bonds (distance) C4'-P energy: -16.343 bonds (distance) P-C4' energy: -27.367 flat angles C4'-P-C4' energy: -28.338 flat angles P-C4'-P energy: -19.901 tors. eta vs tors. theta energy: -36.189 Dist. restrs. and SS energy: 1.189 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 58 Temperature: 1.200000 Total energy: -378.548368 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -378.548368 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -378.831600 (E_RNA) where: Base-Base interactions energy: -248.465 where: short stacking energy: -119.075 Base-Backbone interact. energy: -0.726 local terms energy: -129.640926 where: bonds (distance) C4'-P energy: -24.556 bonds (distance) P-C4' energy: -26.607 flat angles C4'-P-C4' energy: -27.878 flat angles P-C4'-P energy: -17.125 tors. eta vs tors. theta energy: -33.475 Dist. restrs. and SS energy: 0.283 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 58 Temperature: 1.250000 Total energy: -386.298175 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -386.298175 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -386.452718 (E_RNA) where: Base-Base interactions energy: -268.933 where: short stacking energy: -120.496 Base-Backbone interact. energy: -0.718 local terms energy: -116.802233 where: bonds (distance) C4'-P energy: -18.672 bonds (distance) P-C4' energy: -16.050 flat angles C4'-P-C4' energy: -26.633 flat angles P-C4'-P energy: -17.063 tors. eta vs tors. theta energy: -38.385 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: 58 Temperature: 1.300000 Total energy: -358.060739 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -358.060739 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -358.187250 (E_RNA) where: Base-Base interactions energy: -239.250 where: short stacking energy: -114.328 Base-Backbone interact. energy: -0.138 local terms energy: -118.799363 where: bonds (distance) C4'-P energy: -22.044 bonds (distance) P-C4' energy: -21.252 flat angles C4'-P-C4' energy: -24.246 flat angles P-C4'-P energy: -19.289 tors. eta vs tors. theta energy: -31.968 Dist. restrs. and SS energy: 0.127 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 58 Temperature: 1.350000 Total energy: -357.477911 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -357.477911 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -358.144406 (E_RNA) where: Base-Base interactions energy: -246.856 where: short stacking energy: -98.585 Base-Backbone interact. energy: -0.424 local terms energy: -110.865001 where: bonds (distance) C4'-P energy: -17.910 bonds (distance) P-C4' energy: -23.478 flat angles C4'-P-C4' energy: -30.740 flat angles P-C4'-P energy: -10.489 tors. eta vs tors. theta energy: -28.248 Dist. restrs. and SS energy: 0.666 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 59 Temperature: 0.900000 Total energy: -477.063708 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.063708 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.396437 (E_RNA) where: Base-Base interactions energy: -322.540 where: short stacking energy: -148.920 Base-Backbone interact. energy: -1.066 local terms energy: -153.790483 where: bonds (distance) C4'-P energy: -28.318 bonds (distance) P-C4' energy: -28.878 flat angles C4'-P-C4' energy: -31.067 flat angles P-C4'-P energy: -23.409 tors. eta vs tors. theta energy: -42.119 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: 6 ===================================== Write number: 59 Temperature: 0.950000 Total energy: -462.846648 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -462.846648 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -462.911531 (E_RNA) where: Base-Base interactions energy: -317.500 where: short stacking energy: -147.716 Base-Backbone interact. energy: -0.923 local terms energy: -144.488330 where: bonds (distance) C4'-P energy: -22.134 bonds (distance) P-C4' energy: -27.225 flat angles C4'-P-C4' energy: -30.805 flat angles P-C4'-P energy: -20.480 tors. eta vs tors. theta energy: -43.845 Dist. restrs. and SS energy: 0.065 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 59 Temperature: 1.000000 Total energy: -445.636445 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -445.636445 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -445.819399 (E_RNA) where: Base-Base interactions energy: -306.995 where: short stacking energy: -148.802 Base-Backbone interact. energy: 0.426 local terms energy: -139.250599 where: bonds (distance) C4'-P energy: -19.916 bonds (distance) P-C4' energy: -25.247 flat angles C4'-P-C4' energy: -30.142 flat angles P-C4'-P energy: -21.354 tors. eta vs tors. theta energy: -42.592 Dist. restrs. and SS energy: 0.183 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 59 Temperature: 1.050000 Total energy: -436.858113 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -436.858113 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -437.077740 (E_RNA) where: Base-Base interactions energy: -297.819 where: short stacking energy: -146.516 Base-Backbone interact. energy: -0.224 local terms energy: -139.034346 where: bonds (distance) C4'-P energy: -22.546 bonds (distance) P-C4' energy: -29.943 flat angles C4'-P-C4' energy: -25.423 flat angles P-C4'-P energy: -16.824 tors. eta vs tors. theta energy: -44.299 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: 59 Temperature: 1.100000 Total energy: -424.401171 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -424.401171 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -424.902420 (E_RNA) where: Base-Base interactions energy: -286.862 where: short stacking energy: -131.644 Base-Backbone interact. energy: -0.274 local terms energy: -137.766663 where: bonds (distance) C4'-P energy: -29.104 bonds (distance) P-C4' energy: -24.595 flat angles C4'-P-C4' energy: -27.139 flat angles P-C4'-P energy: -17.304 tors. eta vs tors. theta energy: -39.625 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: 6, replica: 10 ===================================== Write number: 59 Temperature: 1.150000 Total energy: -385.321547 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -385.321547 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -387.411548 (E_RNA) where: Base-Base interactions energy: -261.288 where: short stacking energy: -124.504 Base-Backbone interact. energy: -0.241 local terms energy: -125.882782 where: bonds (distance) C4'-P energy: -21.141 bonds (distance) P-C4' energy: -28.703 flat angles C4'-P-C4' energy: -24.790 flat angles P-C4'-P energy: -17.125 tors. eta vs tors. theta energy: -34.125 Dist. restrs. and SS energy: 2.090 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 59 Temperature: 1.200000 Total energy: -393.837594 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -393.837594 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -396.710848 (E_RNA) where: Base-Base interactions energy: -275.904 where: short stacking energy: -118.893 Base-Backbone interact. energy: -1.586 local terms energy: -119.221126 where: bonds (distance) C4'-P energy: -19.638 bonds (distance) P-C4' energy: -24.116 flat angles C4'-P-C4' energy: -21.265 flat angles P-C4'-P energy: -18.183 tors. eta vs tors. theta energy: -36.019 Dist. restrs. and SS energy: 2.873 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 59 Temperature: 1.250000 Total energy: -387.009632 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -387.009632 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -387.396830 (E_RNA) where: Base-Base interactions energy: -272.463 where: short stacking energy: -130.879 Base-Backbone interact. energy: -0.185 local terms energy: -114.749505 where: bonds (distance) C4'-P energy: -19.672 bonds (distance) P-C4' energy: -20.339 flat angles C4'-P-C4' energy: -21.297 flat angles P-C4'-P energy: -15.632 tors. eta vs tors. theta energy: -37.810 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: 9, replica: 1 ===================================== Write number: 59 Temperature: 1.300000 Total energy: -349.717485 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -349.717485 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -350.277906 (E_RNA) where: Base-Base interactions energy: -244.656 where: short stacking energy: -105.252 Base-Backbone interact. energy: 0.108 local terms energy: -105.730561 where: bonds (distance) C4'-P energy: -20.498 bonds (distance) P-C4' energy: -19.723 flat angles C4'-P-C4' energy: -26.335 flat angles P-C4'-P energy: -11.683 tors. eta vs tors. theta energy: -27.491 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: 3 ===================================== Write number: 59 Temperature: 1.350000 Total energy: -354.094470 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -354.094470 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -354.522126 (E_RNA) where: Base-Base interactions energy: -237.147 where: short stacking energy: -104.752 Base-Backbone interact. energy: 0.875 local terms energy: -118.250034 where: bonds (distance) C4'-P energy: -29.603 bonds (distance) P-C4' energy: -20.446 flat angles C4'-P-C4' energy: -20.052 flat angles P-C4'-P energy: -18.053 tors. eta vs tors. theta energy: -30.097 Dist. restrs. and SS energy: 0.428 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 60 Temperature: 0.900000 Total energy: -468.800532 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -468.800532 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -468.891052 (E_RNA) where: Base-Base interactions energy: -308.346 where: short stacking energy: -145.607 Base-Backbone interact. energy: -0.470 local terms energy: -160.074923 where: bonds (distance) C4'-P energy: -29.915 bonds (distance) P-C4' energy: -29.998 flat angles C4'-P-C4' energy: -32.422 flat angles P-C4'-P energy: -23.033 tors. eta vs tors. theta energy: -44.706 Dist. restrs. and SS energy: 0.091 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 60 Temperature: 0.950000 Total energy: -465.258836 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -465.258836 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -465.541159 (E_RNA) where: Base-Base interactions energy: -321.001 where: short stacking energy: -136.254 Base-Backbone interact. energy: 0.874 local terms energy: -145.414716 where: bonds (distance) C4'-P energy: -24.158 bonds (distance) P-C4' energy: -30.024 flat angles C4'-P-C4' energy: -29.674 flat angles P-C4'-P energy: -22.131 tors. eta vs tors. theta energy: -39.427 Dist. restrs. and SS energy: 0.282 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 60 Temperature: 1.000000 Total energy: -457.762169 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -457.762169 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -458.312758 (E_RNA) where: Base-Base interactions energy: -308.754 where: short stacking energy: -138.513 Base-Backbone interact. energy: -0.329 local terms energy: -149.229588 where: bonds (distance) C4'-P energy: -23.948 bonds (distance) P-C4' energy: -29.552 flat angles C4'-P-C4' energy: -28.801 flat angles P-C4'-P energy: -23.413 tors. eta vs tors. theta energy: -43.515 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: 4, replica: 5 ===================================== Write number: 60 Temperature: 1.050000 Total energy: -440.904090 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -440.904090 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -441.129927 (E_RNA) where: Base-Base interactions energy: -301.441 where: short stacking energy: -135.318 Base-Backbone interact. energy: -0.565 local terms energy: -139.123830 where: bonds (distance) C4'-P energy: -28.311 bonds (distance) P-C4' energy: -19.544 flat angles C4'-P-C4' energy: -32.355 flat angles P-C4'-P energy: -18.010 tors. eta vs tors. theta energy: -40.903 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: 2 ===================================== Write number: 60 Temperature: 1.100000 Total energy: -440.750709 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -440.750709 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -440.752634 (E_RNA) where: Base-Base interactions energy: -296.665 where: short stacking energy: -139.675 Base-Backbone interact. energy: -0.001 local terms energy: -144.087031 where: bonds (distance) C4'-P energy: -23.186 bonds (distance) P-C4' energy: -24.722 flat angles C4'-P-C4' energy: -31.425 flat angles P-C4'-P energy: -21.057 tors. eta vs tors. theta energy: -43.696 Dist. restrs. and SS energy: 0.002 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 60 Temperature: 1.150000 Total energy: -384.285797 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -384.285797 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -385.555268 (E_RNA) where: Base-Base interactions energy: -257.408 where: short stacking energy: -114.882 Base-Backbone interact. energy: -0.529 local terms energy: -127.618763 where: bonds (distance) C4'-P energy: -21.157 bonds (distance) P-C4' energy: -22.787 flat angles C4'-P-C4' energy: -28.770 flat angles P-C4'-P energy: -21.508 tors. eta vs tors. theta energy: -33.397 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: 8 ===================================== Write number: 60 Temperature: 1.200000 Total energy: -420.187852 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -420.187852 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -421.268493 (E_RNA) where: Base-Base interactions energy: -297.456 where: short stacking energy: -129.274 Base-Backbone interact. energy: -0.100 local terms energy: -123.712245 where: bonds (distance) C4'-P energy: -13.658 bonds (distance) P-C4' energy: -22.872 flat angles C4'-P-C4' energy: -28.111 flat angles P-C4'-P energy: -21.997 tors. eta vs tors. theta energy: -37.075 Dist. restrs. and SS energy: 1.081 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 60 Temperature: 1.250000 Total energy: -384.328067 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -384.328067 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -384.512163 (E_RNA) where: Base-Base interactions energy: -258.867 where: short stacking energy: -106.934 Base-Backbone interact. energy: -0.591 local terms energy: -125.054350 where: bonds (distance) C4'-P energy: -18.262 bonds (distance) P-C4' energy: -31.003 flat angles C4'-P-C4' energy: -24.437 flat angles P-C4'-P energy: -16.763 tors. eta vs tors. theta energy: -34.589 Dist. restrs. and SS energy: 0.184 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 60 Temperature: 1.300000 Total energy: -366.818379 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -366.818379 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -367.361495 (E_RNA) where: Base-Base interactions energy: -251.530 where: short stacking energy: -116.014 Base-Backbone interact. energy: -0.385 local terms energy: -115.446673 where: bonds (distance) C4'-P energy: -21.482 bonds (distance) P-C4' energy: -23.039 flat angles C4'-P-C4' energy: -21.441 flat angles P-C4'-P energy: -18.207 tors. eta vs tors. theta energy: -31.278 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: 10, replica: 1 ===================================== Write number: 60 Temperature: 1.350000 Total energy: -360.952445 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -360.952445 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -361.347013 (E_RNA) where: Base-Base interactions energy: -255.318 where: short stacking energy: -104.580 Base-Backbone interact. energy: -0.837 local terms energy: -105.192124 where: bonds (distance) C4'-P energy: -16.105 bonds (distance) P-C4' energy: -22.546 flat angles C4'-P-C4' energy: -20.694 flat angles P-C4'-P energy: -17.569 tors. eta vs tors. theta energy: -28.278 Dist. restrs. and SS energy: 0.395 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 61 Temperature: 0.900000 Total energy: -469.203479 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -469.203479 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -469.683858 (E_RNA) where: Base-Base interactions energy: -315.042 where: short stacking energy: -149.868 Base-Backbone interact. energy: -0.374 local terms energy: -154.267826 where: bonds (distance) C4'-P energy: -30.654 bonds (distance) P-C4' energy: -26.985 flat angles C4'-P-C4' energy: -31.944 flat angles P-C4'-P energy: -19.734 tors. eta vs tors. theta energy: -44.952 Dist. restrs. and SS energy: 0.480 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 61 Temperature: 0.950000 Total energy: -475.177181 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -475.177181 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -475.358347 (E_RNA) where: Base-Base interactions energy: -323.262 where: short stacking energy: -139.893 Base-Backbone interact. energy: 0.065 local terms energy: -152.160887 where: bonds (distance) C4'-P energy: -23.823 bonds (distance) P-C4' energy: -26.942 flat angles C4'-P-C4' energy: -32.934 flat angles P-C4'-P energy: -23.585 tors. eta vs tors. theta energy: -44.876 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: 9 ===================================== Write number: 61 Temperature: 1.000000 Total energy: -447.781712 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -447.781712 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -447.967370 (E_RNA) where: Base-Base interactions energy: -306.560 where: short stacking energy: -136.553 Base-Backbone interact. energy: -0.142 local terms energy: -141.265340 where: bonds (distance) C4'-P energy: -23.141 bonds (distance) P-C4' energy: -25.614 flat angles C4'-P-C4' energy: -30.301 flat angles P-C4'-P energy: -23.039 tors. eta vs tors. theta energy: -39.170 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: 2 ===================================== Write number: 61 Temperature: 1.050000 Total energy: -438.720153 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -438.720153 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -438.951646 (E_RNA) where: Base-Base interactions energy: -297.057 where: short stacking energy: -138.187 Base-Backbone interact. energy: -0.002 local terms energy: -141.893012 where: bonds (distance) C4'-P energy: -28.431 bonds (distance) P-C4' energy: -27.341 flat angles C4'-P-C4' energy: -24.577 flat angles P-C4'-P energy: -19.990 tors. eta vs tors. theta energy: -41.554 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: 5 ===================================== Write number: 61 Temperature: 1.100000 Total energy: -438.797015 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -438.797015 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -439.158057 (E_RNA) where: Base-Base interactions energy: -301.695 where: short stacking energy: -136.008 Base-Backbone interact. energy: -0.411 local terms energy: -137.052295 where: bonds (distance) C4'-P energy: -27.748 bonds (distance) P-C4' energy: -18.608 flat angles C4'-P-C4' energy: -28.883 flat angles P-C4'-P energy: -16.359 tors. eta vs tors. theta energy: -45.454 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: 61 Temperature: 1.150000 Total energy: -418.509279 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -418.509279 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -419.194089 (E_RNA) where: Base-Base interactions energy: -281.902 where: short stacking energy: -131.776 Base-Backbone interact. energy: -0.001 local terms energy: -137.290983 where: bonds (distance) C4'-P energy: -26.337 bonds (distance) P-C4' energy: -26.459 flat angles C4'-P-C4' energy: -21.448 flat angles P-C4'-P energy: -20.171 tors. eta vs tors. theta energy: -42.876 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: 10 ===================================== Write number: 61 Temperature: 1.200000 Total energy: -386.689382 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -386.689382 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -386.932544 (E_RNA) where: Base-Base interactions energy: -261.079 where: short stacking energy: -118.321 Base-Backbone interact. energy: -1.056 local terms energy: -124.796993 where: bonds (distance) C4'-P energy: -22.540 bonds (distance) P-C4' energy: -26.490 flat angles C4'-P-C4' energy: -25.495 flat angles P-C4'-P energy: -16.366 tors. eta vs tors. theta energy: -33.906 Dist. restrs. and SS energy: 0.243 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 61 Temperature: 1.250000 Total energy: -370.644070 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -370.644070 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -372.285460 (E_RNA) where: Base-Base interactions energy: -260.104 where: short stacking energy: -115.150 Base-Backbone interact. energy: -0.183 local terms energy: -111.998642 where: bonds (distance) C4'-P energy: -12.186 bonds (distance) P-C4' energy: -21.257 flat angles C4'-P-C4' energy: -23.241 flat angles P-C4'-P energy: -19.189 tors. eta vs tors. theta energy: -36.126 Dist. restrs. and SS energy: 1.641 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 61 Temperature: 1.300000 Total energy: -355.700255 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -355.700255 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -355.814396 (E_RNA) where: Base-Base interactions energy: -232.328 where: short stacking energy: -101.935 Base-Backbone interact. energy: -0.298 local terms energy: -123.188437 where: bonds (distance) C4'-P energy: -24.252 bonds (distance) P-C4' energy: -22.359 flat angles C4'-P-C4' energy: -28.757 flat angles P-C4'-P energy: -20.852 tors. eta vs tors. theta energy: -26.968 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: 61 Temperature: 1.350000 Total energy: -366.828098 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -366.828098 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -368.621293 (E_RNA) where: Base-Base interactions energy: -248.221 where: short stacking energy: -118.937 Base-Backbone interact. energy: -0.268 local terms energy: -120.132487 where: bonds (distance) C4'-P energy: -20.424 bonds (distance) P-C4' energy: -21.647 flat angles C4'-P-C4' energy: -24.157 flat angles P-C4'-P energy: -19.907 tors. eta vs tors. theta energy: -33.998 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: 1, replica: 7 ===================================== Write number: 62 Temperature: 0.900000 Total energy: -479.737384 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -479.737384 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.930570 (E_RNA) where: Base-Base interactions energy: -329.178 where: short stacking energy: -149.122 Base-Backbone interact. energy: -0.453 local terms energy: -150.300374 where: bonds (distance) C4'-P energy: -25.111 bonds (distance) P-C4' energy: -23.594 flat angles C4'-P-C4' energy: -32.872 flat angles P-C4'-P energy: -27.784 tors. eta vs tors. theta energy: -40.939 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: 6 ===================================== Write number: 62 Temperature: 0.950000 Total energy: -461.117098 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -461.117098 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -461.222890 (E_RNA) where: Base-Base interactions energy: -316.158 where: short stacking energy: -153.076 Base-Backbone interact. energy: 0.044 local terms energy: -145.108860 where: bonds (distance) C4'-P energy: -26.755 bonds (distance) P-C4' energy: -20.502 flat angles C4'-P-C4' energy: -27.238 flat angles P-C4'-P energy: -27.368 tors. eta vs tors. theta energy: -43.245 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: 62 Temperature: 1.000000 Total energy: -450.251236 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -450.251236 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -452.137621 (E_RNA) where: Base-Base interactions energy: -302.204 where: short stacking energy: -135.713 Base-Backbone interact. energy: -0.011 local terms energy: -149.922223 where: bonds (distance) C4'-P energy: -27.248 bonds (distance) P-C4' energy: -24.641 flat angles C4'-P-C4' energy: -28.382 flat angles P-C4'-P energy: -24.891 tors. eta vs tors. theta energy: -44.760 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: 4, replica: 9 ===================================== Write number: 62 Temperature: 1.050000 Total energy: -441.486486 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -441.486486 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -441.809307 (E_RNA) where: Base-Base interactions energy: -300.763 where: short stacking energy: -139.395 Base-Backbone interact. energy: -0.676 local terms energy: -140.370128 where: bonds (distance) C4'-P energy: -25.491 bonds (distance) P-C4' energy: -21.591 flat angles C4'-P-C4' energy: -31.314 flat angles P-C4'-P energy: -20.808 tors. eta vs tors. theta energy: -41.166 Dist. restrs. and SS energy: 0.323 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 62 Temperature: 1.100000 Total energy: -431.355516 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -431.355516 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -431.480204 (E_RNA) where: Base-Base interactions energy: -290.073 where: short stacking energy: -131.534 Base-Backbone interact. energy: -0.010 local terms energy: -141.396477 where: bonds (distance) C4'-P energy: -20.885 bonds (distance) P-C4' energy: -27.533 flat angles C4'-P-C4' energy: -28.574 flat angles P-C4'-P energy: -21.432 tors. eta vs tors. theta energy: -42.973 Dist. restrs. and SS energy: 0.125 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 62 Temperature: 1.150000 Total energy: -387.578203 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -387.578203 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -387.977071 (E_RNA) where: Base-Base interactions energy: -260.661 where: short stacking energy: -128.325 Base-Backbone interact. energy: -0.247 local terms energy: -127.069758 where: bonds (distance) C4'-P energy: -23.870 bonds (distance) P-C4' energy: -21.475 flat angles C4'-P-C4' energy: -25.674 flat angles P-C4'-P energy: -20.559 tors. eta vs tors. theta energy: -35.492 Dist. restrs. and SS energy: 0.399 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 62 Temperature: 1.200000 Total energy: -374.394707 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -374.394707 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -374.978627 (E_RNA) where: Base-Base interactions energy: -242.499 where: short stacking energy: -116.108 Base-Backbone interact. energy: -0.102 local terms energy: -132.377584 where: bonds (distance) C4'-P energy: -30.503 bonds (distance) P-C4' energy: -21.509 flat angles C4'-P-C4' energy: -25.059 flat angles P-C4'-P energy: -19.742 tors. eta vs tors. theta energy: -35.564 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: 8, replica: 10 ===================================== Write number: 62 Temperature: 1.250000 Total energy: -380.336970 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -380.336970 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -380.895168 (E_RNA) where: Base-Base interactions energy: -246.630 where: short stacking energy: -116.120 Base-Backbone interact. energy: -0.754 local terms energy: -133.511072 where: bonds (distance) C4'-P energy: -22.237 bonds (distance) P-C4' energy: -29.339 flat angles C4'-P-C4' energy: -29.760 flat angles P-C4'-P energy: -18.635 tors. eta vs tors. theta energy: -33.540 Dist. restrs. and SS energy: 0.558 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 62 Temperature: 1.300000 Total energy: -369.676169 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -369.676169 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -370.004493 (E_RNA) where: Base-Base interactions energy: -253.668 where: short stacking energy: -111.087 Base-Backbone interact. energy: -0.176 local terms energy: -116.159834 where: bonds (distance) C4'-P energy: -20.902 bonds (distance) P-C4' energy: -21.818 flat angles C4'-P-C4' energy: -23.465 flat angles P-C4'-P energy: -18.172 tors. eta vs tors. theta energy: -31.803 Dist. restrs. and SS energy: 0.328 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 62 Temperature: 1.350000 Total energy: -343.314604 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -343.314604 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -344.619492 (E_RNA) where: Base-Base interactions energy: -221.906 where: short stacking energy: -108.031 Base-Backbone interact. energy: -0.537 local terms energy: -122.175876 where: bonds (distance) C4'-P energy: -20.096 bonds (distance) P-C4' energy: -25.127 flat angles C4'-P-C4' energy: -26.235 flat angles P-C4'-P energy: -17.587 tors. eta vs tors. theta energy: -33.132 Dist. restrs. and SS energy: 1.305 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 63 Temperature: 0.900000 Total energy: -487.707145 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.707145 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.794016 (E_RNA) where: Base-Base interactions energy: -339.406 where: short stacking energy: -149.241 Base-Backbone interact. energy: -0.526 local terms energy: -147.861989 where: bonds (distance) C4'-P energy: -29.090 bonds (distance) P-C4' energy: -27.176 flat angles C4'-P-C4' energy: -28.149 flat angles P-C4'-P energy: -20.290 tors. eta vs tors. theta energy: -43.156 Dist. restrs. and SS energy: 0.087 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 63 Temperature: 0.950000 Total energy: -459.360027 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -459.360027 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -459.378972 (E_RNA) where: Base-Base interactions energy: -303.914 where: short stacking energy: -142.542 Base-Backbone interact. energy: -0.074 local terms energy: -155.391030 where: bonds (distance) C4'-P energy: -27.894 bonds (distance) P-C4' energy: -29.971 flat angles C4'-P-C4' energy: -32.693 flat angles P-C4'-P energy: -21.934 tors. eta vs tors. theta energy: -42.899 Dist. restrs. and SS energy: 0.019 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 63 Temperature: 1.000000 Total energy: -453.756795 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -453.756795 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -454.035924 (E_RNA) where: Base-Base interactions energy: -308.632 where: short stacking energy: -144.237 Base-Backbone interact. energy: -0.017 local terms energy: -145.387187 where: bonds (distance) C4'-P energy: -26.718 bonds (distance) P-C4' energy: -24.159 flat angles C4'-P-C4' energy: -30.931 flat angles P-C4'-P energy: -19.052 tors. eta vs tors. theta energy: -44.527 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: 8 ===================================== Write number: 63 Temperature: 1.050000 Total energy: -439.106830 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -439.106830 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -440.338897 (E_RNA) where: Base-Base interactions energy: -289.828 where: short stacking energy: -129.700 Base-Backbone interact. energy: -0.193 local terms energy: -150.317380 where: bonds (distance) C4'-P energy: -28.829 bonds (distance) P-C4' energy: -28.664 flat angles C4'-P-C4' energy: -30.519 flat angles P-C4'-P energy: -22.044 tors. eta vs tors. theta energy: -40.260 Dist. restrs. and SS energy: 1.232 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 63 Temperature: 1.100000 Total energy: -437.462608 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -437.462608 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -437.700712 (E_RNA) where: Base-Base interactions energy: -289.658 where: short stacking energy: -133.560 Base-Backbone interact. energy: -0.396 local terms energy: -147.646449 where: bonds (distance) C4'-P energy: -28.127 bonds (distance) P-C4' energy: -25.424 flat angles C4'-P-C4' energy: -29.040 flat angles P-C4'-P energy: -23.834 tors. eta vs tors. theta energy: -41.222 Dist. restrs. and SS energy: 0.238 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 63 Temperature: 1.150000 Total energy: -396.987139 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -396.987139 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -398.440338 (E_RNA) where: Base-Base interactions energy: -271.264 where: short stacking energy: -132.864 Base-Backbone interact. energy: -0.414 local terms energy: -126.762140 where: bonds (distance) C4'-P energy: -24.090 bonds (distance) P-C4' energy: -20.293 flat angles C4'-P-C4' energy: -30.951 flat angles P-C4'-P energy: -15.796 tors. eta vs tors. theta energy: -35.632 Dist. restrs. and SS energy: 1.453 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 63 Temperature: 1.200000 Total energy: -406.522499 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -406.522499 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -406.923976 (E_RNA) where: Base-Base interactions energy: -261.906 where: short stacking energy: -130.245 Base-Backbone interact. energy: -0.119 local terms energy: -144.899298 where: bonds (distance) C4'-P energy: -25.967 bonds (distance) P-C4' energy: -31.133 flat angles C4'-P-C4' energy: -32.146 flat angles P-C4'-P energy: -19.423 tors. eta vs tors. theta energy: -36.230 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: 8, replica: 4 ===================================== Write number: 63 Temperature: 1.250000 Total energy: -362.819853 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -362.819853 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -363.570470 (E_RNA) where: Base-Base interactions energy: -248.213 where: short stacking energy: -109.258 Base-Backbone interact. energy: 0.789 local terms energy: -116.146128 where: bonds (distance) C4'-P energy: -21.817 bonds (distance) P-C4' energy: -25.162 flat angles C4'-P-C4' energy: -26.799 flat angles P-C4'-P energy: -15.506 tors. eta vs tors. theta energy: -26.862 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: 9, replica: 10 ===================================== Write number: 63 Temperature: 1.300000 Total energy: -362.215784 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -362.215784 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -362.452374 (E_RNA) where: Base-Base interactions energy: -254.242 where: short stacking energy: -113.845 Base-Backbone interact. energy: -0.885 local terms energy: -107.325534 where: bonds (distance) C4'-P energy: -21.440 bonds (distance) P-C4' energy: -17.828 flat angles C4'-P-C4' energy: -26.926 flat angles P-C4'-P energy: -16.667 tors. eta vs tors. theta energy: -24.465 Dist. restrs. and SS energy: 0.237 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 63 Temperature: 1.350000 Total energy: -370.436414 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -370.436414 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -370.682983 (E_RNA) where: Base-Base interactions energy: -248.986 where: short stacking energy: -97.123 Base-Backbone interact. energy: 0.509 local terms energy: -122.206085 where: bonds (distance) C4'-P energy: -23.335 bonds (distance) P-C4' energy: -24.584 flat angles C4'-P-C4' energy: -24.877 flat angles P-C4'-P energy: -22.784 tors. eta vs tors. theta energy: -26.627 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: 1, replica: 7 ===================================== Write number: 64 Temperature: 0.900000 Total energy: -474.299806 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -474.299806 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -474.371648 (E_RNA) where: Base-Base interactions energy: -329.025 where: short stacking energy: -136.003 Base-Backbone interact. energy: -0.950 local terms energy: -144.396144 where: bonds (distance) C4'-P energy: -26.240 bonds (distance) P-C4' energy: -31.841 flat angles C4'-P-C4' energy: -27.243 flat angles P-C4'-P energy: -19.933 tors. eta vs tors. theta energy: -39.139 Dist. restrs. and SS energy: 0.072 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 64 Temperature: 0.950000 Total energy: -464.205671 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -464.205671 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -466.287755 (E_RNA) where: Base-Base interactions energy: -314.157 where: short stacking energy: -144.438 Base-Backbone interact. energy: -0.025 local terms energy: -152.105895 where: bonds (distance) C4'-P energy: -30.521 bonds (distance) P-C4' energy: -24.865 flat angles C4'-P-C4' energy: -30.651 flat angles P-C4'-P energy: -21.638 tors. eta vs tors. theta energy: -44.431 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: 3, replica: 8 ===================================== Write number: 64 Temperature: 1.000000 Total energy: -447.613359 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -447.613359 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -447.892323 (E_RNA) where: Base-Base interactions energy: -306.964 where: short stacking energy: -137.358 Base-Backbone interact. energy: -0.495 local terms energy: -140.432464 where: bonds (distance) C4'-P energy: -25.332 bonds (distance) P-C4' energy: -19.670 flat angles C4'-P-C4' energy: -33.841 flat angles P-C4'-P energy: -18.555 tors. eta vs tors. theta energy: -43.035 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: 6 ===================================== Write number: 64 Temperature: 1.050000 Total energy: -436.403435 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -436.403435 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -436.762580 (E_RNA) where: Base-Base interactions energy: -301.752 where: short stacking energy: -139.143 Base-Backbone interact. energy: -0.110 local terms energy: -134.900848 where: bonds (distance) C4'-P energy: -25.049 bonds (distance) P-C4' energy: -25.012 flat angles C4'-P-C4' energy: -26.897 flat angles P-C4'-P energy: -17.289 tors. eta vs tors. theta energy: -40.652 Dist. restrs. and SS energy: 0.359 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 64 Temperature: 1.100000 Total energy: -431.248271 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -431.248271 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -431.656259 (E_RNA) where: Base-Base interactions energy: -284.262 where: short stacking energy: -119.144 Base-Backbone interact. energy: -0.191 local terms energy: -147.202510 where: bonds (distance) C4'-P energy: -24.640 bonds (distance) P-C4' energy: -28.226 flat angles C4'-P-C4' energy: -29.914 flat angles P-C4'-P energy: -21.986 tors. eta vs tors. theta energy: -42.436 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: 3 ===================================== Write number: 64 Temperature: 1.150000 Total energy: -386.379029 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -386.379029 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -386.941755 (E_RNA) where: Base-Base interactions energy: -256.243 where: short stacking energy: -109.108 Base-Backbone interact. energy: -0.901 local terms energy: -129.797752 where: bonds (distance) C4'-P energy: -25.886 bonds (distance) P-C4' energy: -25.763 flat angles C4'-P-C4' energy: -26.148 flat angles P-C4'-P energy: -18.648 tors. eta vs tors. theta energy: -33.354 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: 5 ===================================== Write number: 64 Temperature: 1.200000 Total energy: -380.105789 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -380.105789 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -380.371332 (E_RNA) where: Base-Base interactions energy: -256.180 where: short stacking energy: -119.911 Base-Backbone interact. energy: -0.033 local terms energy: -124.158803 where: bonds (distance) C4'-P energy: -24.049 bonds (distance) P-C4' energy: -25.589 flat angles C4'-P-C4' energy: -24.214 flat angles P-C4'-P energy: -15.828 tors. eta vs tors. theta energy: -34.478 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: 4 ===================================== Write number: 64 Temperature: 1.250000 Total energy: -383.247159 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -383.247159 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -383.428428 (E_RNA) where: Base-Base interactions energy: -263.056 where: short stacking energy: -124.785 Base-Backbone interact. energy: -0.291 local terms energy: -120.081506 where: bonds (distance) C4'-P energy: -19.862 bonds (distance) P-C4' energy: -19.576 flat angles C4'-P-C4' energy: -23.382 flat angles P-C4'-P energy: -19.264 tors. eta vs tors. theta energy: -37.998 Dist. restrs. and SS energy: 0.181 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 64 Temperature: 1.300000 Total energy: -345.876079 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -345.876079 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -346.100266 (E_RNA) where: Base-Base interactions energy: -228.450 where: short stacking energy: -102.987 Base-Backbone interact. energy: -0.143 local terms energy: -117.507370 where: bonds (distance) C4'-P energy: -24.984 bonds (distance) P-C4' energy: -24.938 flat angles C4'-P-C4' energy: -22.288 flat angles P-C4'-P energy: -15.017 tors. eta vs tors. theta energy: -30.280 Dist. restrs. and SS energy: 0.224 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 64 Temperature: 1.350000 Total energy: -343.736219 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -343.736219 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -344.218206 (E_RNA) where: Base-Base interactions energy: -240.621 where: short stacking energy: -103.984 Base-Backbone interact. energy: 1.254 local terms energy: -104.850322 where: bonds (distance) C4'-P energy: -24.480 bonds (distance) P-C4' energy: -17.356 flat angles C4'-P-C4' energy: -22.226 flat angles P-C4'-P energy: -13.034 tors. eta vs tors. theta energy: -27.754 Dist. restrs. and SS energy: 0.482 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 65 Temperature: 0.900000 Total energy: -474.132215 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -474.132215 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -474.368289 (E_RNA) where: Base-Base interactions energy: -330.210 where: short stacking energy: -142.913 Base-Backbone interact. energy: -0.461 local terms energy: -143.697867 where: bonds (distance) C4'-P energy: -26.954 bonds (distance) P-C4' energy: -28.238 flat angles C4'-P-C4' energy: -30.355 flat angles P-C4'-P energy: -18.626 tors. eta vs tors. theta energy: -39.525 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: 2 ===================================== Write number: 65 Temperature: 0.950000 Total energy: -464.643547 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -464.643547 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -465.989526 (E_RNA) where: Base-Base interactions energy: -309.586 where: short stacking energy: -143.529 Base-Backbone interact. energy: -0.038 local terms energy: -156.364856 where: bonds (distance) C4'-P energy: -31.222 bonds (distance) P-C4' energy: -29.333 flat angles C4'-P-C4' energy: -28.183 flat angles P-C4'-P energy: -22.427 tors. eta vs tors. theta energy: -45.200 Dist. restrs. and SS energy: 1.346 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 65 Temperature: 1.000000 Total energy: -451.456452 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -451.456452 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -451.471724 (E_RNA) where: Base-Base interactions energy: -313.707 where: short stacking energy: -146.787 Base-Backbone interact. energy: -0.442 local terms energy: -137.322601 where: bonds (distance) C4'-P energy: -23.739 bonds (distance) P-C4' energy: -24.513 flat angles C4'-P-C4' energy: -29.774 flat angles P-C4'-P energy: -16.353 tors. eta vs tors. theta energy: -42.944 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: 9 ===================================== Write number: 65 Temperature: 1.050000 Total energy: -443.130149 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -443.130149 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -443.374575 (E_RNA) where: Base-Base interactions energy: -300.000 where: short stacking energy: -150.432 Base-Backbone interact. energy: -0.068 local terms energy: -143.306840 where: bonds (distance) C4'-P energy: -22.582 bonds (distance) P-C4' energy: -28.801 flat angles C4'-P-C4' energy: -29.610 flat angles P-C4'-P energy: -17.718 tors. eta vs tors. theta energy: -44.596 Dist. restrs. and SS energy: 0.244 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 65 Temperature: 1.100000 Total energy: -417.702585 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -417.702585 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -418.257469 (E_RNA) where: Base-Base interactions energy: -272.862 where: short stacking energy: -138.813 Base-Backbone interact. energy: -0.204 local terms energy: -145.191304 where: bonds (distance) C4'-P energy: -28.897 bonds (distance) P-C4' energy: -27.023 flat angles C4'-P-C4' energy: -31.477 flat angles P-C4'-P energy: -16.089 tors. eta vs tors. theta energy: -41.705 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: 6, replica: 5 ===================================== Write number: 65 Temperature: 1.150000 Total energy: -374.483346 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -374.483346 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -374.947010 (E_RNA) where: Base-Base interactions energy: -240.313 where: short stacking energy: -119.137 Base-Backbone interact. energy: -0.007 local terms energy: -134.626971 where: bonds (distance) C4'-P energy: -27.694 bonds (distance) P-C4' energy: -29.269 flat angles C4'-P-C4' energy: -19.898 flat angles P-C4'-P energy: -20.849 tors. eta vs tors. theta energy: -36.916 Dist. restrs. and SS energy: 0.464 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 65 Temperature: 1.200000 Total energy: -375.830917 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -375.830917 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -376.037019 (E_RNA) where: Base-Base interactions energy: -260.910 where: short stacking energy: -113.389 Base-Backbone interact. energy: -0.638 local terms energy: -114.489590 where: bonds (distance) C4'-P energy: -21.916 bonds (distance) P-C4' energy: -24.295 flat angles C4'-P-C4' energy: -23.124 flat angles P-C4'-P energy: -18.322 tors. eta vs tors. theta energy: -26.833 Dist. restrs. and SS energy: 0.206 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 65 Temperature: 1.250000 Total energy: -400.340481 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -400.340481 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -400.737072 (E_RNA) where: Base-Base interactions energy: -269.846 where: short stacking energy: -119.344 Base-Backbone interact. energy: -0.262 local terms energy: -130.628737 where: bonds (distance) C4'-P energy: -30.128 bonds (distance) P-C4' energy: -21.631 flat angles C4'-P-C4' energy: -27.646 flat angles P-C4'-P energy: -15.098 tors. eta vs tors. theta energy: -36.125 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: 9, replica: 1 ===================================== Write number: 65 Temperature: 1.300000 Total energy: -353.361043 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -353.361043 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -354.391295 (E_RNA) where: Base-Base interactions energy: -231.312 where: short stacking energy: -107.090 Base-Backbone interact. energy: 0.323 local terms energy: -123.402152 where: bonds (distance) C4'-P energy: -21.384 bonds (distance) P-C4' energy: -23.991 flat angles C4'-P-C4' energy: -28.387 flat angles P-C4'-P energy: -21.293 tors. eta vs tors. theta energy: -28.346 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: 10, replica: 10 ===================================== Write number: 65 Temperature: 1.350000 Total energy: -365.790451 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -365.790451 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -366.051929 (E_RNA) where: Base-Base interactions energy: -244.404 where: short stacking energy: -109.654 Base-Backbone interact. energy: -0.249 local terms energy: -121.398548 where: bonds (distance) C4'-P energy: -23.663 bonds (distance) P-C4' energy: -23.183 flat angles C4'-P-C4' energy: -31.102 flat angles P-C4'-P energy: -7.861 tors. eta vs tors. theta energy: -35.590 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: 7 ===================================== Write number: 66 Temperature: 0.900000 Total energy: -479.197211 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -479.197211 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.294485 (E_RNA) where: Base-Base interactions energy: -340.168 where: short stacking energy: -151.259 Base-Backbone interact. energy: 0.726 local terms energy: -139.852271 where: bonds (distance) C4'-P energy: -21.668 bonds (distance) P-C4' energy: -28.157 flat angles C4'-P-C4' energy: -31.458 flat angles P-C4'-P energy: -19.088 tors. eta vs tors. theta energy: -39.482 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: 2 ===================================== Write number: 66 Temperature: 0.950000 Total energy: -463.160713 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -463.160713 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -463.223080 (E_RNA) where: Base-Base interactions energy: -319.046 where: short stacking energy: -142.430 Base-Backbone interact. energy: -0.300 local terms energy: -143.876366 where: bonds (distance) C4'-P energy: -24.069 bonds (distance) P-C4' energy: -29.491 flat angles C4'-P-C4' energy: -31.047 flat angles P-C4'-P energy: -14.406 tors. eta vs tors. theta energy: -44.862 Dist. restrs. and SS energy: 0.062 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 66 Temperature: 1.000000 Total energy: -461.239964 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -461.239964 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -462.759926 (E_RNA) where: Base-Base interactions energy: -311.207 where: short stacking energy: -146.433 Base-Backbone interact. energy: -0.128 local terms energy: -151.424263 where: bonds (distance) C4'-P energy: -26.441 bonds (distance) P-C4' energy: -27.164 flat angles C4'-P-C4' energy: -29.957 flat angles P-C4'-P energy: -23.807 tors. eta vs tors. theta energy: -44.055 Dist. restrs. and SS energy: 1.520 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 66 Temperature: 1.050000 Total energy: -435.814014 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -435.814014 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -436.444485 (E_RNA) where: Base-Base interactions energy: -287.816 where: short stacking energy: -131.488 Base-Backbone interact. energy: -0.100 local terms energy: -148.529158 where: bonds (distance) C4'-P energy: -29.462 bonds (distance) P-C4' energy: -29.372 flat angles C4'-P-C4' energy: -25.833 flat angles P-C4'-P energy: -22.014 tors. eta vs tors. theta energy: -41.848 Dist. restrs. and SS energy: 0.630 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 66 Temperature: 1.100000 Total energy: -428.975615 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -428.975615 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -429.118007 (E_RNA) where: Base-Base interactions energy: -297.649 where: short stacking energy: -126.996 Base-Backbone interact. energy: -0.136 local terms energy: -131.332367 where: bonds (distance) C4'-P energy: -24.642 bonds (distance) P-C4' energy: -25.946 flat angles C4'-P-C4' energy: -28.410 flat angles P-C4'-P energy: -16.395 tors. eta vs tors. theta energy: -35.939 Dist. restrs. and SS energy: 0.142 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 66 Temperature: 1.150000 Total energy: -431.101950 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -431.101950 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -431.327709 (E_RNA) where: Base-Base interactions energy: -292.019 where: short stacking energy: -120.205 Base-Backbone interact. energy: -0.036 local terms energy: -139.272862 where: bonds (distance) C4'-P energy: -28.448 bonds (distance) P-C4' energy: -26.140 flat angles C4'-P-C4' energy: -21.455 flat angles P-C4'-P energy: -25.354 tors. eta vs tors. theta energy: -37.876 Dist. restrs. and SS energy: 0.226 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 66 Temperature: 1.200000 Total energy: -406.841293 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -406.841293 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -408.966720 (E_RNA) where: Base-Base interactions energy: -274.709 where: short stacking energy: -122.319 Base-Backbone interact. energy: -0.180 local terms energy: -134.077555 where: bonds (distance) C4'-P energy: -24.818 bonds (distance) P-C4' energy: -23.790 flat angles C4'-P-C4' energy: -22.535 flat angles P-C4'-P energy: -20.343 tors. eta vs tors. theta energy: -42.591 Dist. restrs. and SS energy: 2.125 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 66 Temperature: 1.250000 Total energy: -393.919747 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -393.919747 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -394.244456 (E_RNA) where: Base-Base interactions energy: -262.777 where: short stacking energy: -124.498 Base-Backbone interact. energy: -0.104 local terms energy: -131.363085 where: bonds (distance) C4'-P energy: -21.701 bonds (distance) P-C4' energy: -29.318 flat angles C4'-P-C4' energy: -22.153 flat angles P-C4'-P energy: -18.443 tors. eta vs tors. theta energy: -39.749 Dist. restrs. and SS energy: 0.325 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 66 Temperature: 1.300000 Total energy: -377.610300 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -377.610300 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -380.305758 (E_RNA) where: Base-Base interactions energy: -262.862 where: short stacking energy: -110.497 Base-Backbone interact. energy: -0.005 local terms energy: -117.439516 where: bonds (distance) C4'-P energy: -21.513 bonds (distance) P-C4' energy: -20.177 flat angles C4'-P-C4' energy: -23.388 flat angles P-C4'-P energy: -16.639 tors. eta vs tors. theta energy: -35.723 Dist. restrs. and SS energy: 2.695 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 66 Temperature: 1.350000 Total energy: -377.667623 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -377.667623 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -378.111607 (E_RNA) where: Base-Base interactions energy: -249.123 where: short stacking energy: -118.509 Base-Backbone interact. energy: -0.136 local terms energy: -128.852412 where: bonds (distance) C4'-P energy: -24.552 bonds (distance) P-C4' energy: -26.723 flat angles C4'-P-C4' energy: -24.903 flat angles P-C4'-P energy: -15.981 tors. eta vs tors. theta energy: -36.694 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: 7 ===================================== Write number: 67 Temperature: 0.900000 Total energy: -482.948320 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -482.948320 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.948937 (E_RNA) where: Base-Base interactions energy: -336.657 where: short stacking energy: -145.049 Base-Backbone interact. energy: -0.789 local terms energy: -145.503422 where: bonds (distance) C4'-P energy: -23.576 bonds (distance) P-C4' energy: -27.358 flat angles C4'-P-C4' energy: -30.347 flat angles P-C4'-P energy: -22.997 tors. eta vs tors. theta energy: -41.226 Dist. restrs. and SS energy: 0.001 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 67 Temperature: 0.950000 Total energy: -458.408086 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -458.408086 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -458.556209 (E_RNA) where: Base-Base interactions energy: -318.010 where: short stacking energy: -142.110 Base-Backbone interact. energy: -0.301 local terms energy: -140.244820 where: bonds (distance) C4'-P energy: -25.165 bonds (distance) P-C4' energy: -23.786 flat angles C4'-P-C4' energy: -31.233 flat angles P-C4'-P energy: -19.994 tors. eta vs tors. theta energy: -40.067 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: 67 Temperature: 1.000000 Total energy: -457.007345 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -457.007345 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -457.053424 (E_RNA) where: Base-Base interactions energy: -318.007 where: short stacking energy: -153.630 Base-Backbone interact. energy: -0.292 local terms energy: -138.754503 where: bonds (distance) C4'-P energy: -25.980 bonds (distance) P-C4' energy: -28.769 flat angles C4'-P-C4' energy: -21.192 flat angles P-C4'-P energy: -21.751 tors. eta vs tors. theta energy: -41.062 Dist. restrs. and SS energy: 0.046 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 67 Temperature: 1.050000 Total energy: -436.301986 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -436.301986 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -436.481013 (E_RNA) where: Base-Base interactions energy: -304.390 where: short stacking energy: -126.325 Base-Backbone interact. energy: -0.263 local terms energy: -131.828194 where: bonds (distance) C4'-P energy: -27.399 bonds (distance) P-C4' energy: -26.136 flat angles C4'-P-C4' energy: -25.561 flat angles P-C4'-P energy: -13.457 tors. eta vs tors. theta energy: -39.275 Dist. restrs. and SS energy: 0.179 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 67 Temperature: 1.100000 Total energy: -437.527726 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -437.527726 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -440.282201 (E_RNA) where: Base-Base interactions energy: -301.507 where: short stacking energy: -134.800 Base-Backbone interact. energy: 0.034 local terms energy: -138.810026 where: bonds (distance) C4'-P energy: -23.364 bonds (distance) P-C4' energy: -28.642 flat angles C4'-P-C4' energy: -28.203 flat angles P-C4'-P energy: -17.906 tors. eta vs tors. theta energy: -40.696 Dist. restrs. and SS energy: 2.754 (S_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: 67 Temperature: 1.150000 Total energy: -430.630663 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -430.630663 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -430.846606 (E_RNA) where: Base-Base interactions energy: -288.587 where: short stacking energy: -123.192 Base-Backbone interact. energy: -0.424 local terms energy: -141.835824 where: bonds (distance) C4'-P energy: -25.423 bonds (distance) P-C4' energy: -29.070 flat angles C4'-P-C4' energy: -28.588 flat angles P-C4'-P energy: -16.523 tors. eta vs tors. theta energy: -42.232 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: 5 ===================================== Write number: 67 Temperature: 1.200000 Total energy: -412.300954 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -412.300954 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -412.704899 (E_RNA) where: Base-Base interactions energy: -284.486 where: short stacking energy: -137.590 Base-Backbone interact. energy: -0.055 local terms energy: -128.164152 where: bonds (distance) C4'-P energy: -27.926 bonds (distance) P-C4' energy: -21.668 flat angles C4'-P-C4' energy: -27.494 flat angles P-C4'-P energy: -11.460 tors. eta vs tors. theta energy: -39.615 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: 8, replica: 3 ===================================== Write number: 67 Temperature: 1.250000 Total energy: -383.245514 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -383.245514 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -383.472140 (E_RNA) where: Base-Base interactions energy: -268.110 where: short stacking energy: -119.873 Base-Backbone interact. energy: -0.279 local terms energy: -115.083424 where: bonds (distance) C4'-P energy: -23.717 bonds (distance) P-C4' energy: -12.899 flat angles C4'-P-C4' energy: -25.248 flat angles P-C4'-P energy: -14.826 tors. eta vs tors. theta energy: -38.394 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: 9, replica: 10 ===================================== Write number: 67 Temperature: 1.300000 Total energy: -383.568925 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -383.568925 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -383.776443 (E_RNA) where: Base-Base interactions energy: -254.806 where: short stacking energy: -105.803 Base-Backbone interact. energy: -0.019 local terms energy: -128.952275 where: bonds (distance) C4'-P energy: -20.785 bonds (distance) P-C4' energy: -26.721 flat angles C4'-P-C4' energy: -27.550 flat angles P-C4'-P energy: -20.880 tors. eta vs tors. theta energy: -33.016 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: 1 ===================================== Write number: 67 Temperature: 1.350000 Total energy: -383.317054 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -383.317054 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -383.744132 (E_RNA) where: Base-Base interactions energy: -278.105 where: short stacking energy: -116.666 Base-Backbone interact. energy: -0.093 local terms energy: -105.546149 where: bonds (distance) C4'-P energy: -19.207 bonds (distance) P-C4' energy: -9.310 flat angles C4'-P-C4' energy: -23.399 flat angles P-C4'-P energy: -18.681 tors. eta vs tors. theta energy: -34.950 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: 7 ===================================== Write number: 68 Temperature: 0.900000 Total energy: -478.738217 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -478.738217 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.923960 (E_RNA) where: Base-Base interactions energy: -329.103 where: short stacking energy: -148.498 Base-Backbone interact. energy: -0.035 local terms energy: -149.786062 where: bonds (distance) C4'-P energy: -21.017 bonds (distance) P-C4' energy: -30.279 flat angles C4'-P-C4' energy: -33.577 flat angles P-C4'-P energy: -23.087 tors. eta vs tors. theta energy: -41.827 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: 8 ===================================== Write number: 68 Temperature: 0.950000 Total energy: -454.464516 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -454.464516 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -454.826814 (E_RNA) where: Base-Base interactions energy: -312.103 where: short stacking energy: -142.680 Base-Backbone interact. energy: -0.563 local terms energy: -142.159913 where: bonds (distance) C4'-P energy: -29.277 bonds (distance) P-C4' energy: -26.780 flat angles C4'-P-C4' energy: -31.277 flat angles P-C4'-P energy: -16.599 tors. eta vs tors. theta energy: -38.227 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: 3, replica: 2 ===================================== Write number: 68 Temperature: 1.000000 Total energy: -456.931751 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -456.931751 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -456.972704 (E_RNA) where: Base-Base interactions energy: -309.068 where: short stacking energy: -146.002 Base-Backbone interact. energy: -0.015 local terms energy: -147.889750 where: bonds (distance) C4'-P energy: -25.437 bonds (distance) P-C4' energy: -27.425 flat angles C4'-P-C4' energy: -29.554 flat angles P-C4'-P energy: -23.593 tors. eta vs tors. theta energy: -41.881 Dist. restrs. and SS energy: 0.041 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 68 Temperature: 1.050000 Total energy: -449.816000 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -449.816000 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -450.157756 (E_RNA) where: Base-Base interactions energy: -316.789 where: short stacking energy: -148.608 Base-Backbone interact. energy: -0.405 local terms energy: -132.962960 where: bonds (distance) C4'-P energy: -23.162 bonds (distance) P-C4' energy: -23.413 flat angles C4'-P-C4' energy: -29.129 flat angles P-C4'-P energy: -15.882 tors. eta vs tors. theta energy: -41.377 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: 4 ===================================== Write number: 68 Temperature: 1.100000 Total energy: -436.575535 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -436.575535 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -437.165840 (E_RNA) where: Base-Base interactions energy: -295.686 where: short stacking energy: -139.335 Base-Backbone interact. energy: -1.087 local terms energy: -140.392961 where: bonds (distance) C4'-P energy: -22.765 bonds (distance) P-C4' energy: -23.457 flat angles C4'-P-C4' energy: -31.385 flat angles P-C4'-P energy: -22.121 tors. eta vs tors. theta energy: -40.664 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: 6, replica: 9 ===================================== Write number: 68 Temperature: 1.150000 Total energy: -429.451519 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -429.451519 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -431.492262 (E_RNA) where: Base-Base interactions energy: -294.543 where: short stacking energy: -125.032 Base-Backbone interact. energy: -0.524 local terms energy: -136.425303 where: bonds (distance) C4'-P energy: -25.073 bonds (distance) P-C4' energy: -26.124 flat angles C4'-P-C4' energy: -29.524 flat angles P-C4'-P energy: -15.871 tors. eta vs tors. theta energy: -39.834 Dist. restrs. and SS energy: 2.041 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 68 Temperature: 1.200000 Total energy: -414.546744 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -414.546744 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -415.012705 (E_RNA) where: Base-Base interactions energy: -286.135 where: short stacking energy: -136.641 Base-Backbone interact. energy: 1.082 local terms energy: -129.960142 where: bonds (distance) C4'-P energy: -25.051 bonds (distance) P-C4' energy: -22.551 flat angles C4'-P-C4' energy: -24.593 flat angles P-C4'-P energy: -15.836 tors. eta vs tors. theta energy: -41.929 Dist. restrs. and SS energy: 0.466 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 68 Temperature: 1.250000 Total energy: -383.651441 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -383.651441 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -385.291023 (E_RNA) where: Base-Base interactions energy: -261.890 where: short stacking energy: -111.797 Base-Backbone interact. energy: -0.268 local terms energy: -123.133116 where: bonds (distance) C4'-P energy: -19.383 bonds (distance) P-C4' energy: -29.258 flat angles C4'-P-C4' energy: -25.718 flat angles P-C4'-P energy: -14.424 tors. eta vs tors. theta energy: -34.350 Dist. restrs. and SS energy: 1.640 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 68 Temperature: 1.300000 Total energy: -355.590433 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -355.590433 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -356.848938 (E_RNA) where: Base-Base interactions energy: -249.764 where: short stacking energy: -119.182 Base-Backbone interact. energy: -0.504 local terms energy: -106.581525 where: bonds (distance) C4'-P energy: -19.852 bonds (distance) P-C4' energy: -24.693 flat angles C4'-P-C4' energy: -12.787 flat angles P-C4'-P energy: -13.351 tors. eta vs tors. theta energy: -35.899 Dist. restrs. and SS energy: 1.259 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 68 Temperature: 1.350000 Total energy: -362.390507 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -362.390507 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -363.912025 (E_RNA) where: Base-Base interactions energy: -249.467 where: short stacking energy: -113.237 Base-Backbone interact. energy: 0.085 local terms energy: -114.529594 where: bonds (distance) C4'-P energy: -18.206 bonds (distance) P-C4' energy: -13.620 flat angles C4'-P-C4' energy: -27.046 flat angles P-C4'-P energy: -23.669 tors. eta vs tors. theta energy: -31.988 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: 1, replica: 7 ===================================== Write number: 69 Temperature: 0.900000 Total energy: -477.289349 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.289349 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.320338 (E_RNA) where: Base-Base interactions energy: -324.213 where: short stacking energy: -144.051 Base-Backbone interact. energy: -0.416 local terms energy: -152.691273 where: bonds (distance) C4'-P energy: -30.443 bonds (distance) P-C4' energy: -27.267 flat angles C4'-P-C4' energy: -27.881 flat angles P-C4'-P energy: -22.885 tors. eta vs tors. theta energy: -44.215 Dist. restrs. and SS energy: 0.031 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 69 Temperature: 0.950000 Total energy: -471.277968 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -471.277968 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -471.401111 (E_RNA) where: Base-Base interactions energy: -322.677 where: short stacking energy: -155.888 Base-Backbone interact. energy: -0.634 local terms energy: -148.090395 where: bonds (distance) C4'-P energy: -28.113 bonds (distance) P-C4' energy: -22.808 flat angles C4'-P-C4' energy: -29.953 flat angles P-C4'-P energy: -21.899 tors. eta vs tors. theta energy: -45.318 Dist. restrs. and SS energy: 0.123 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 69 Temperature: 1.000000 Total energy: -452.955509 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -452.955509 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -452.994266 (E_RNA) where: Base-Base interactions energy: -308.132 where: short stacking energy: -138.375 Base-Backbone interact. energy: -0.257 local terms energy: -144.605005 where: bonds (distance) C4'-P energy: -20.690 bonds (distance) P-C4' energy: -30.984 flat angles C4'-P-C4' energy: -30.508 flat angles P-C4'-P energy: -21.075 tors. eta vs tors. theta energy: -41.348 Dist. restrs. and SS energy: 0.039 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 69 Temperature: 1.050000 Total energy: -443.872997 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -443.872997 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -444.022125 (E_RNA) where: Base-Base interactions energy: -297.417 where: short stacking energy: -140.214 Base-Backbone interact. energy: -0.412 local terms energy: -146.192372 where: bonds (distance) C4'-P energy: -24.097 bonds (distance) P-C4' energy: -25.110 flat angles C4'-P-C4' energy: -32.665 flat angles P-C4'-P energy: -19.650 tors. eta vs tors. theta energy: -44.670 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: 6 ===================================== Write number: 69 Temperature: 1.100000 Total energy: -435.685459 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -435.685459 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -435.701950 (E_RNA) where: Base-Base interactions energy: -298.215 where: short stacking energy: -129.617 Base-Backbone interact. energy: -0.444 local terms energy: -137.043072 where: bonds (distance) C4'-P energy: -26.601 bonds (distance) P-C4' energy: -26.087 flat angles C4'-P-C4' energy: -28.731 flat angles P-C4'-P energy: -16.073 tors. eta vs tors. theta energy: -39.551 Dist. restrs. and SS energy: 0.016 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 69 Temperature: 1.150000 Total energy: -434.739998 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -434.739998 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -434.857679 (E_RNA) where: Base-Base interactions energy: -303.050 where: short stacking energy: -142.341 Base-Backbone interact. energy: 1.526 local terms energy: -133.333007 where: bonds (distance) C4'-P energy: -18.105 bonds (distance) P-C4' energy: -24.363 flat angles C4'-P-C4' energy: -29.946 flat angles P-C4'-P energy: -19.542 tors. eta vs tors. theta energy: -41.378 Dist. restrs. and SS energy: 0.118 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 69 Temperature: 1.200000 Total energy: -405.320829 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -405.320829 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -406.840652 (E_RNA) where: Base-Base interactions energy: -289.043 where: short stacking energy: -128.857 Base-Backbone interact. energy: -0.021 local terms energy: -117.776563 where: bonds (distance) C4'-P energy: -30.217 bonds (distance) P-C4' energy: -13.324 flat angles C4'-P-C4' energy: -19.984 flat angles P-C4'-P energy: -15.713 tors. eta vs tors. theta energy: -38.539 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: 8, replica: 3 ===================================== Write number: 69 Temperature: 1.250000 Total energy: -373.924661 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -373.924661 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -374.284309 (E_RNA) where: Base-Base interactions energy: -256.769 where: short stacking energy: -112.028 Base-Backbone interact. energy: -0.423 local terms energy: -117.092133 where: bonds (distance) C4'-P energy: -16.161 bonds (distance) P-C4' energy: -26.029 flat angles C4'-P-C4' energy: -24.400 flat angles P-C4'-P energy: -15.063 tors. eta vs tors. theta energy: -35.439 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: 1 ===================================== Write number: 69 Temperature: 1.300000 Total energy: -350.302691 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -350.302691 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -350.927946 (E_RNA) where: Base-Base interactions energy: -225.087 where: short stacking energy: -97.968 Base-Backbone interact. energy: -0.067 local terms energy: -125.773782 where: bonds (distance) C4'-P energy: -20.843 bonds (distance) P-C4' energy: -23.350 flat angles C4'-P-C4' energy: -31.501 flat angles P-C4'-P energy: -18.684 tors. eta vs tors. theta energy: -31.396 Dist. restrs. and SS energy: 0.625 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 69 Temperature: 1.350000 Total energy: -347.108202 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -347.108202 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -347.718915 (E_RNA) where: Base-Base interactions energy: -226.997 where: short stacking energy: -105.719 Base-Backbone interact. energy: 1.599 local terms energy: -122.321019 where: bonds (distance) C4'-P energy: -21.402 bonds (distance) P-C4' energy: -28.674 flat angles C4'-P-C4' energy: -22.064 flat angles P-C4'-P energy: -20.026 tors. eta vs tors. theta energy: -30.155 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: 7 ===================================== Write number: 70 Temperature: 0.900000 Total energy: -474.082245 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -474.082245 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -474.483244 (E_RNA) where: Base-Base interactions energy: -328.551 where: short stacking energy: -142.593 Base-Backbone interact. energy: -0.394 local terms energy: -145.538321 where: bonds (distance) C4'-P energy: -30.514 bonds (distance) P-C4' energy: -21.534 flat angles C4'-P-C4' energy: -34.218 flat angles P-C4'-P energy: -18.691 tors. eta vs tors. theta energy: -40.581 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: 2 ===================================== Write number: 70 Temperature: 0.950000 Total energy: -462.253111 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -462.253111 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -462.341388 (E_RNA) where: Base-Base interactions energy: -309.739 where: short stacking energy: -153.032 Base-Backbone interact. energy: -0.013 local terms energy: -152.590257 where: bonds (distance) C4'-P energy: -23.562 bonds (distance) P-C4' energy: -28.467 flat angles C4'-P-C4' energy: -33.471 flat angles P-C4'-P energy: -21.061 tors. eta vs tors. theta energy: -46.029 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: 70 Temperature: 1.000000 Total energy: -456.009089 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -456.009089 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -456.060091 (E_RNA) where: Base-Base interactions energy: -310.348 where: short stacking energy: -142.465 Base-Backbone interact. energy: -0.473 local terms energy: -145.238868 where: bonds (distance) C4'-P energy: -21.098 bonds (distance) P-C4' energy: -28.420 flat angles C4'-P-C4' energy: -31.149 flat angles P-C4'-P energy: -23.574 tors. eta vs tors. theta energy: -40.997 Dist. restrs. and SS energy: 0.051 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 70 Temperature: 1.050000 Total energy: -440.776677 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -440.776677 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -441.155728 (E_RNA) where: Base-Base interactions energy: -306.182 where: short stacking energy: -142.056 Base-Backbone interact. energy: -0.010 local terms energy: -134.963945 where: bonds (distance) C4'-P energy: -21.754 bonds (distance) P-C4' energy: -21.606 flat angles C4'-P-C4' energy: -29.819 flat angles P-C4'-P energy: -19.217 tors. eta vs tors. theta energy: -42.568 Dist. restrs. and SS energy: 0.379 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 70 Temperature: 1.100000 Total energy: -441.839365 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -441.839365 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -442.662319 (E_RNA) where: Base-Base interactions energy: -307.043 where: short stacking energy: -126.125 Base-Backbone interact. energy: -0.190 local terms energy: -135.429149 where: bonds (distance) C4'-P energy: -27.058 bonds (distance) P-C4' energy: -23.121 flat angles C4'-P-C4' energy: -27.185 flat angles P-C4'-P energy: -19.646 tors. eta vs tors. theta energy: -38.420 Dist. restrs. and SS energy: 0.823 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 70 Temperature: 1.150000 Total energy: -421.867968 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -421.867968 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -422.003942 (E_RNA) where: Base-Base interactions energy: -285.946 where: short stacking energy: -138.600 Base-Backbone interact. energy: -0.142 local terms energy: -135.915946 where: bonds (distance) C4'-P energy: -22.561 bonds (distance) P-C4' energy: -26.174 flat angles C4'-P-C4' energy: -22.961 flat angles P-C4'-P energy: -21.814 tors. eta vs tors. theta energy: -42.406 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: 5 ===================================== Write number: 70 Temperature: 1.200000 Total energy: -408.913136 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -408.913136 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -409.063966 (E_RNA) where: Base-Base interactions energy: -266.924 where: short stacking energy: -122.742 Base-Backbone interact. energy: -0.563 local terms energy: -141.577135 where: bonds (distance) C4'-P energy: -27.392 bonds (distance) P-C4' energy: -28.814 flat angles C4'-P-C4' energy: -27.567 flat angles P-C4'-P energy: -19.997 tors. eta vs tors. theta energy: -37.808 Dist. restrs. and SS energy: 0.151 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 70 Temperature: 1.250000 Total energy: -375.293560 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -375.293560 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -375.814357 (E_RNA) where: Base-Base interactions energy: -252.651 where: short stacking energy: -112.536 Base-Backbone interact. energy: -0.092 local terms energy: -123.071170 where: bonds (distance) C4'-P energy: -21.634 bonds (distance) P-C4' energy: -22.150 flat angles C4'-P-C4' energy: -31.892 flat angles P-C4'-P energy: -13.215 tors. eta vs tors. theta energy: -34.180 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: 9, replica: 10 ===================================== Write number: 70 Temperature: 1.300000 Total energy: -359.776463 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -359.776463 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -359.938536 (E_RNA) where: Base-Base interactions energy: -247.971 where: short stacking energy: -118.395 Base-Backbone interact. energy: 2.042 local terms energy: -114.010125 where: bonds (distance) C4'-P energy: -16.009 bonds (distance) P-C4' energy: -19.535 flat angles C4'-P-C4' energy: -30.320 flat angles P-C4'-P energy: -19.711 tors. eta vs tors. theta energy: -28.435 Dist. restrs. and SS energy: 0.162 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 70 Temperature: 1.350000 Total energy: -350.450586 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -350.450586 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -350.743777 (E_RNA) where: Base-Base interactions energy: -234.173 where: short stacking energy: -112.754 Base-Backbone interact. energy: -0.611 local terms energy: -115.960158 where: bonds (distance) C4'-P energy: -24.825 bonds (distance) P-C4' energy: -28.177 flat angles C4'-P-C4' energy: -26.975 flat angles P-C4'-P energy: -7.741 tors. eta vs tors. theta energy: -28.242 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: 7 ===================================== Write number: 71 Temperature: 0.900000 Total energy: -479.183079 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -479.183079 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.271153 (E_RNA) where: Base-Base interactions energy: -333.163 where: short stacking energy: -145.747 Base-Backbone interact. energy: -0.230 local terms energy: -145.878354 where: bonds (distance) C4'-P energy: -27.313 bonds (distance) P-C4' energy: -26.926 flat angles C4'-P-C4' energy: -26.100 flat angles P-C4'-P energy: -23.250 tors. eta vs tors. theta energy: -42.290 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: 2 ===================================== Write number: 71 Temperature: 0.950000 Total energy: -462.188029 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -462.188029 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -462.223859 (E_RNA) where: Base-Base interactions energy: -317.778 where: short stacking energy: -151.436 Base-Backbone interact. energy: -0.252 local terms energy: -144.193380 where: bonds (distance) C4'-P energy: -23.930 bonds (distance) P-C4' energy: -21.655 flat angles C4'-P-C4' energy: -32.115 flat angles P-C4'-P energy: -23.637 tors. eta vs tors. theta energy: -42.857 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: 8 ===================================== Write number: 71 Temperature: 1.000000 Total energy: -462.057479 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -462.057479 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -462.272289 (E_RNA) where: Base-Base interactions energy: -322.347 where: short stacking energy: -135.248 Base-Backbone interact. energy: -1.054 local terms energy: -138.872027 where: bonds (distance) C4'-P energy: -26.012 bonds (distance) P-C4' energy: -27.637 flat angles C4'-P-C4' energy: -29.226 flat angles P-C4'-P energy: -12.906 tors. eta vs tors. theta energy: -43.091 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: 9 ===================================== Write number: 71 Temperature: 1.050000 Total energy: -439.086861 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -439.086861 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -439.441103 (E_RNA) where: Base-Base interactions energy: -297.957 where: short stacking energy: -139.312 Base-Backbone interact. energy: -0.196 local terms energy: -141.288235 where: bonds (distance) C4'-P energy: -23.467 bonds (distance) P-C4' energy: -27.831 flat angles C4'-P-C4' energy: -25.939 flat angles P-C4'-P energy: -23.201 tors. eta vs tors. theta energy: -40.849 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: 4 ===================================== Write number: 71 Temperature: 1.100000 Total energy: -437.686261 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -437.686261 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -438.083475 (E_RNA) where: Base-Base interactions energy: -300.451 where: short stacking energy: -128.488 Base-Backbone interact. energy: -0.760 local terms energy: -136.871833 where: bonds (distance) C4'-P energy: -20.699 bonds (distance) P-C4' energy: -27.577 flat angles C4'-P-C4' energy: -28.209 flat angles P-C4'-P energy: -15.689 tors. eta vs tors. theta energy: -44.697 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: 5 ===================================== Write number: 71 Temperature: 1.150000 Total energy: -422.090034 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -422.090034 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -422.384869 (E_RNA) where: Base-Base interactions energy: -274.708 where: short stacking energy: -139.161 Base-Backbone interact. energy: -0.282 local terms energy: -147.394699 where: bonds (distance) C4'-P energy: -30.643 bonds (distance) P-C4' energy: -26.530 flat angles C4'-P-C4' energy: -27.141 flat angles P-C4'-P energy: -19.264 tors. eta vs tors. theta energy: -43.817 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: 6 ===================================== Write number: 71 Temperature: 1.200000 Total energy: -408.560124 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -408.560124 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -409.508635 (E_RNA) where: Base-Base interactions energy: -273.456 where: short stacking energy: -123.279 Base-Backbone interact. energy: 0.153 local terms energy: -136.204880 where: bonds (distance) C4'-P energy: -23.702 bonds (distance) P-C4' energy: -25.883 flat angles C4'-P-C4' energy: -30.690 flat angles P-C4'-P energy: -18.212 tors. eta vs tors. theta energy: -37.719 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: 8, replica: 3 ===================================== Write number: 71 Temperature: 1.250000 Total energy: -371.572209 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -371.572209 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -373.275035 (E_RNA) where: Base-Base interactions energy: -260.004 where: short stacking energy: -108.493 Base-Backbone interact. energy: -0.042 local terms energy: -113.229347 where: bonds (distance) C4'-P energy: -21.714 bonds (distance) P-C4' energy: -29.611 flat angles C4'-P-C4' energy: -17.726 flat angles P-C4'-P energy: -12.369 tors. eta vs tors. theta energy: -31.810 Dist. restrs. and SS energy: 1.703 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 71 Temperature: 1.300000 Total energy: -329.938650 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -329.938650 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -330.402732 (E_RNA) where: Base-Base interactions energy: -233.538 where: short stacking energy: -101.360 Base-Backbone interact. energy: -0.100 local terms energy: -96.764421 where: bonds (distance) C4'-P energy: -20.553 bonds (distance) P-C4' energy: -16.159 flat angles C4'-P-C4' energy: -15.860 flat angles P-C4'-P energy: -19.010 tors. eta vs tors. theta energy: -25.182 Dist. restrs. and SS energy: 0.464 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 71 Temperature: 1.350000 Total energy: -350.524568 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -350.524568 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -352.576611 (E_RNA) where: Base-Base interactions energy: -232.305 where: short stacking energy: -109.387 Base-Backbone interact. energy: -0.728 local terms energy: -119.544174 where: bonds (distance) C4'-P energy: -20.548 bonds (distance) P-C4' energy: -23.257 flat angles C4'-P-C4' energy: -24.793 flat angles P-C4'-P energy: -16.570 tors. eta vs tors. theta energy: -34.376 Dist. restrs. and SS energy: 2.052 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 72 Temperature: 0.900000 Total energy: -478.892091 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -478.892091 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.997777 (E_RNA) where: Base-Base interactions energy: -332.894 where: short stacking energy: -145.109 Base-Backbone interact. energy: -0.253 local terms energy: -145.850899 where: bonds (distance) C4'-P energy: -22.804 bonds (distance) P-C4' energy: -30.675 flat angles C4'-P-C4' energy: -29.228 flat angles P-C4'-P energy: -22.576 tors. eta vs tors. theta energy: -40.567 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: 2 ===================================== Write number: 72 Temperature: 0.950000 Total energy: -459.692013 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -459.692013 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -462.040763 (E_RNA) where: Base-Base interactions energy: -317.184 where: short stacking energy: -147.190 Base-Backbone interact. energy: -0.294 local terms energy: -144.563629 where: bonds (distance) C4'-P energy: -26.573 bonds (distance) P-C4' energy: -20.854 flat angles C4'-P-C4' energy: -30.158 flat angles P-C4'-P energy: -18.061 tors. eta vs tors. theta energy: -48.918 Dist. restrs. and SS energy: 2.349 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 72 Temperature: 1.000000 Total energy: -469.066088 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -469.066088 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -469.176641 (E_RNA) where: Base-Base interactions energy: -321.559 where: short stacking energy: -140.025 Base-Backbone interact. energy: -0.532 local terms energy: -147.085818 where: bonds (distance) C4'-P energy: -29.048 bonds (distance) P-C4' energy: -22.991 flat angles C4'-P-C4' energy: -34.863 flat angles P-C4'-P energy: -19.770 tors. eta vs tors. theta energy: -40.413 Dist. restrs. and SS energy: 0.111 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 72 Temperature: 1.050000 Total energy: -450.961764 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -450.961764 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -451.341597 (E_RNA) where: Base-Base interactions energy: -314.695 where: short stacking energy: -134.109 Base-Backbone interact. energy: -1.191 local terms energy: -135.455388 where: bonds (distance) C4'-P energy: -22.229 bonds (distance) P-C4' energy: -29.469 flat angles C4'-P-C4' energy: -25.941 flat angles P-C4'-P energy: -18.142 tors. eta vs tors. theta energy: -39.674 Dist. restrs. and SS energy: 0.380 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 72 Temperature: 1.100000 Total energy: -434.307562 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -434.307562 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -434.488438 (E_RNA) where: Base-Base interactions energy: -291.667 where: short stacking energy: -138.951 Base-Backbone interact. energy: -0.022 local terms energy: -142.799074 where: bonds (distance) C4'-P energy: -21.557 bonds (distance) P-C4' energy: -26.433 flat angles C4'-P-C4' energy: -30.144 flat angles P-C4'-P energy: -23.316 tors. eta vs tors. theta energy: -41.349 Dist. restrs. and SS energy: 0.181 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 72 Temperature: 1.150000 Total energy: -425.656222 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -425.656222 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -425.858318 (E_RNA) where: Base-Base interactions energy: -280.905 where: short stacking energy: -128.462 Base-Backbone interact. energy: -0.277 local terms energy: -144.676410 where: bonds (distance) C4'-P energy: -25.827 bonds (distance) P-C4' energy: -28.507 flat angles C4'-P-C4' energy: -28.118 flat angles P-C4'-P energy: -21.022 tors. eta vs tors. theta energy: -41.203 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: 7, replica: 6 ===================================== Write number: 72 Temperature: 1.200000 Total energy: -412.549395 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -412.549395 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -412.993161 (E_RNA) where: Base-Base interactions energy: -274.550 where: short stacking energy: -126.496 Base-Backbone interact. energy: -0.697 local terms energy: -137.746430 where: bonds (distance) C4'-P energy: -23.029 bonds (distance) P-C4' energy: -27.333 flat angles C4'-P-C4' energy: -32.126 flat angles P-C4'-P energy: -18.526 tors. eta vs tors. theta energy: -36.732 Dist. restrs. and SS energy: 0.444 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 72 Temperature: 1.250000 Total energy: -385.609783 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -385.609783 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -386.781139 (E_RNA) where: Base-Base interactions energy: -262.000 where: short stacking energy: -110.345 Base-Backbone interact. energy: -0.103 local terms energy: -124.677522 where: bonds (distance) C4'-P energy: -21.782 bonds (distance) P-C4' energy: -23.706 flat angles C4'-P-C4' energy: -24.376 flat angles P-C4'-P energy: -18.920 tors. eta vs tors. theta energy: -35.893 Dist. restrs. and SS energy: 1.171 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 72 Temperature: 1.300000 Total energy: -350.661838 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -350.661838 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -351.227504 (E_RNA) where: Base-Base interactions energy: -241.976 where: short stacking energy: -112.763 Base-Backbone interact. energy: 1.329 local terms energy: -110.580399 where: bonds (distance) C4'-P energy: -15.340 bonds (distance) P-C4' energy: -23.732 flat angles C4'-P-C4' energy: -27.824 flat angles P-C4'-P energy: -11.764 tors. eta vs tors. theta energy: -31.921 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: 10, replica: 10 ===================================== Write number: 72 Temperature: 1.350000 Total energy: -343.924493 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -343.924493 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -345.360276 (E_RNA) where: Base-Base interactions energy: -232.261 where: short stacking energy: -96.214 Base-Backbone interact. energy: -0.602 local terms energy: -112.497615 where: bonds (distance) C4'-P energy: -18.500 bonds (distance) P-C4' energy: -25.335 flat angles C4'-P-C4' energy: -22.286 flat angles P-C4'-P energy: -21.767 tors. eta vs tors. theta energy: -24.609 Dist. restrs. and SS energy: 1.436 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 73 Temperature: 0.900000 Total energy: -480.796886 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.796886 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.835713 (E_RNA) where: Base-Base interactions energy: -331.879 where: short stacking energy: -145.566 Base-Backbone interact. energy: -0.198 local terms energy: -148.758192 where: bonds (distance) C4'-P energy: -25.462 bonds (distance) P-C4' energy: -30.602 flat angles C4'-P-C4' energy: -30.941 flat angles P-C4'-P energy: -19.904 tors. eta vs tors. theta energy: -41.849 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: 73 Temperature: 0.950000 Total energy: -471.839529 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -471.839529 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -471.925709 (E_RNA) where: Base-Base interactions energy: -326.743 where: short stacking energy: -143.395 Base-Backbone interact. energy: 2.167 local terms energy: -147.349098 where: bonds (distance) C4'-P energy: -27.299 bonds (distance) P-C4' energy: -27.091 flat angles C4'-P-C4' energy: -28.067 flat angles P-C4'-P energy: -24.690 tors. eta vs tors. theta energy: -40.204 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: 2 ===================================== Write number: 73 Temperature: 1.000000 Total energy: -455.361196 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -455.361196 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -457.910678 (E_RNA) where: Base-Base interactions energy: -307.966 where: short stacking energy: -147.443 Base-Backbone interact. energy: -0.383 local terms energy: -149.561737 where: bonds (distance) C4'-P energy: -28.614 bonds (distance) P-C4' energy: -23.828 flat angles C4'-P-C4' energy: -32.832 flat angles P-C4'-P energy: -18.013 tors. eta vs tors. theta energy: -46.274 Dist. restrs. and SS energy: 2.549 (S_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: 73 Temperature: 1.050000 Total energy: -454.830472 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -454.830472 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -455.875957 (E_RNA) where: Base-Base interactions energy: -301.923 where: short stacking energy: -139.455 Base-Backbone interact. energy: 0.027 local terms energy: -153.979418 where: bonds (distance) C4'-P energy: -26.502 bonds (distance) P-C4' energy: -28.722 flat angles C4'-P-C4' energy: -28.045 flat angles P-C4'-P energy: -26.222 tors. eta vs tors. theta energy: -44.489 Dist. restrs. and SS energy: 1.045 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 73 Temperature: 1.100000 Total energy: -428.947973 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -428.947973 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -430.518934 (E_RNA) where: Base-Base interactions energy: -290.082 where: short stacking energy: -131.029 Base-Backbone interact. energy: -0.002 local terms energy: -140.434723 where: bonds (distance) C4'-P energy: -25.055 bonds (distance) P-C4' energy: -29.869 flat angles C4'-P-C4' energy: -23.978 flat angles P-C4'-P energy: -22.415 tors. eta vs tors. theta energy: -39.118 Dist. restrs. and SS energy: 1.571 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 73 Temperature: 1.150000 Total energy: -417.033479 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -417.033479 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -419.288724 (E_RNA) where: Base-Base interactions energy: -284.666 where: short stacking energy: -129.395 Base-Backbone interact. energy: -0.124 local terms energy: -134.498791 where: bonds (distance) C4'-P energy: -21.015 bonds (distance) P-C4' energy: -26.163 flat angles C4'-P-C4' energy: -28.565 flat angles P-C4'-P energy: -20.123 tors. eta vs tors. theta energy: -38.633 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: 7, replica: 4 ===================================== Write number: 73 Temperature: 1.200000 Total energy: -418.530481 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -418.530481 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -418.800084 (E_RNA) where: Base-Base interactions energy: -294.166 where: short stacking energy: -129.509 Base-Backbone interact. energy: -0.610 local terms energy: -124.024443 where: bonds (distance) C4'-P energy: -24.433 bonds (distance) P-C4' energy: -17.632 flat angles C4'-P-C4' energy: -29.212 flat angles P-C4'-P energy: -13.355 tors. eta vs tors. theta energy: -39.392 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: 1 ===================================== Write number: 73 Temperature: 1.250000 Total energy: -382.348139 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -382.348139 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -382.650434 (E_RNA) where: Base-Base interactions energy: -260.044 where: short stacking energy: -131.644 Base-Backbone interact. energy: -0.449 local terms energy: -122.156936 where: bonds (distance) C4'-P energy: -17.638 bonds (distance) P-C4' energy: -26.572 flat angles C4'-P-C4' energy: -27.917 flat angles P-C4'-P energy: -16.083 tors. eta vs tors. theta energy: -33.946 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: 73 Temperature: 1.300000 Total energy: -380.070108 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -380.070108 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -384.907853 (E_RNA) where: Base-Base interactions energy: -253.392 where: short stacking energy: -109.450 Base-Backbone interact. energy: -0.119 local terms energy: -131.396981 where: bonds (distance) C4'-P energy: -23.728 bonds (distance) P-C4' energy: -24.461 flat angles C4'-P-C4' energy: -26.419 flat angles P-C4'-P energy: -22.241 tors. eta vs tors. theta energy: -34.548 Dist. restrs. and SS energy: 4.838 (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: 10 ===================================== Write number: 73 Temperature: 1.350000 Total energy: -320.242099 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -320.242099 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -321.691257 (E_RNA) where: Base-Base interactions energy: -227.276 where: short stacking energy: -95.072 Base-Backbone interact. energy: -0.724 local terms energy: -93.691123 where: bonds (distance) C4'-P energy: -17.940 bonds (distance) P-C4' energy: -18.922 flat angles C4'-P-C4' energy: -20.707 flat angles P-C4'-P energy: -11.622 tors. eta vs tors. theta energy: -24.500 Dist. restrs. and SS energy: 1.449 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 74 Temperature: 0.900000 Total energy: -480.024531 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.024531 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.223573 (E_RNA) where: Base-Base interactions energy: -331.499 where: short stacking energy: -146.692 Base-Backbone interact. energy: -0.295 local terms energy: -148.430005 where: bonds (distance) C4'-P energy: -24.856 bonds (distance) P-C4' energy: -25.515 flat angles C4'-P-C4' energy: -32.880 flat angles P-C4'-P energy: -24.179 tors. eta vs tors. theta energy: -41.001 Dist. restrs. and SS energy: 0.199 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 74 Temperature: 0.950000 Total energy: -468.842009 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -468.842009 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -469.078583 (E_RNA) where: Base-Base interactions energy: -325.418 where: short stacking energy: -138.142 Base-Backbone interact. energy: -0.015 local terms energy: -143.645404 where: bonds (distance) C4'-P energy: -26.344 bonds (distance) P-C4' energy: -26.654 flat angles C4'-P-C4' energy: -29.167 flat angles P-C4'-P energy: -21.504 tors. eta vs tors. theta energy: -39.976 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: 8 ===================================== Write number: 74 Temperature: 1.000000 Total energy: -454.264012 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -454.264012 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -455.563545 (E_RNA) where: Base-Base interactions energy: -309.770 where: short stacking energy: -140.729 Base-Backbone interact. energy: -0.004 local terms energy: -145.789440 where: bonds (distance) C4'-P energy: -20.646 bonds (distance) P-C4' energy: -29.126 flat angles C4'-P-C4' energy: -27.926 flat angles P-C4'-P energy: -23.324 tors. eta vs tors. theta energy: -44.767 Dist. restrs. and SS energy: 1.300 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 74 Temperature: 1.050000 Total energy: -448.594227 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -448.594227 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -448.622702 (E_RNA) where: Base-Base interactions energy: -302.879 where: short stacking energy: -139.093 Base-Backbone interact. energy: -0.548 local terms energy: -145.196201 where: bonds (distance) C4'-P energy: -25.074 bonds (distance) P-C4' energy: -25.122 flat angles C4'-P-C4' energy: -30.328 flat angles P-C4'-P energy: -18.839 tors. eta vs tors. theta energy: -45.833 Dist. restrs. and SS energy: 0.028 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 74 Temperature: 1.100000 Total energy: -435.973253 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -435.973253 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -437.627238 (E_RNA) where: Base-Base interactions energy: -298.122 where: short stacking energy: -144.912 Base-Backbone interact. energy: -0.216 local terms energy: -139.289056 where: bonds (distance) C4'-P energy: -23.311 bonds (distance) P-C4' energy: -22.972 flat angles C4'-P-C4' energy: -31.118 flat angles P-C4'-P energy: -18.296 tors. eta vs tors. theta energy: -43.592 Dist. restrs. and SS energy: 1.654 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 74 Temperature: 1.150000 Total energy: -422.051222 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -422.051222 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -422.310061 (E_RNA) where: Base-Base interactions energy: -282.972 where: short stacking energy: -131.509 Base-Backbone interact. energy: -0.521 local terms energy: -138.816908 where: bonds (distance) C4'-P energy: -27.645 bonds (distance) P-C4' energy: -26.136 flat angles C4'-P-C4' energy: -28.015 flat angles P-C4'-P energy: -15.440 tors. eta vs tors. theta energy: -41.581 Dist. restrs. and SS energy: 0.259 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 74 Temperature: 1.200000 Total energy: -417.697463 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -417.697463 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -419.756981 (E_RNA) where: Base-Base interactions energy: -281.975 where: short stacking energy: -131.940 Base-Backbone interact. energy: -0.002 local terms energy: -137.780510 where: bonds (distance) C4'-P energy: -26.151 bonds (distance) P-C4' energy: -19.181 flat angles C4'-P-C4' energy: -28.652 flat angles P-C4'-P energy: -22.860 tors. eta vs tors. theta energy: -40.936 Dist. restrs. and SS energy: 2.060 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 74 Temperature: 1.250000 Total energy: -378.289753 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -378.289753 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -378.361463 (E_RNA) where: Base-Base interactions energy: -257.025 where: short stacking energy: -123.203 Base-Backbone interact. energy: -0.457 local terms energy: -120.879997 where: bonds (distance) C4'-P energy: -20.760 bonds (distance) P-C4' energy: -16.353 flat angles C4'-P-C4' energy: -29.368 flat angles P-C4'-P energy: -15.678 tors. eta vs tors. theta energy: -38.722 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: 3 ===================================== Write number: 74 Temperature: 1.300000 Total energy: -369.962343 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -369.962343 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -372.910456 (E_RNA) where: Base-Base interactions energy: -248.833 where: short stacking energy: -116.627 Base-Backbone interact. energy: -0.080 local terms energy: -123.997663 where: bonds (distance) C4'-P energy: -22.097 bonds (distance) P-C4' energy: -19.580 flat angles C4'-P-C4' energy: -25.479 flat angles P-C4'-P energy: -19.657 tors. eta vs tors. theta energy: -37.184 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: 10, replica: 10 ===================================== Write number: 74 Temperature: 1.350000 Total energy: -339.896492 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -339.896492 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -342.205710 (E_RNA) where: Base-Base interactions energy: -236.496 where: short stacking energy: -102.728 Base-Backbone interact. energy: -0.490 local terms energy: -105.220366 where: bonds (distance) C4'-P energy: -18.587 bonds (distance) P-C4' energy: -24.559 flat angles C4'-P-C4' energy: -24.076 flat angles P-C4'-P energy: -12.445 tors. eta vs tors. theta energy: -25.553 Dist. restrs. and SS energy: 2.309 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 75 Temperature: 0.900000 Total energy: -477.723691 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.723691 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.784123 (E_RNA) where: Base-Base interactions energy: -330.768 where: short stacking energy: -143.476 Base-Backbone interact. energy: -0.429 local terms energy: -146.587021 where: bonds (distance) C4'-P energy: -22.759 bonds (distance) P-C4' energy: -26.708 flat angles C4'-P-C4' energy: -32.853 flat angles P-C4'-P energy: -22.573 tors. eta vs tors. theta energy: -41.694 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: 75 Temperature: 0.950000 Total energy: -462.025351 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -462.025351 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -462.098930 (E_RNA) where: Base-Base interactions energy: -315.658 where: short stacking energy: -147.182 Base-Backbone interact. energy: 1.248 local terms energy: -147.689257 where: bonds (distance) C4'-P energy: -22.535 bonds (distance) P-C4' energy: -25.649 flat angles C4'-P-C4' energy: -32.372 flat angles P-C4'-P energy: -21.634 tors. eta vs tors. theta energy: -45.498 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: 8 ===================================== Write number: 75 Temperature: 1.000000 Total energy: -446.234795 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -446.234795 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -446.345070 (E_RNA) where: Base-Base interactions energy: -306.072 where: short stacking energy: -137.328 Base-Backbone interact. energy: -0.935 local terms energy: -139.338160 where: bonds (distance) C4'-P energy: -26.088 bonds (distance) P-C4' energy: -24.843 flat angles C4'-P-C4' energy: -25.847 flat angles P-C4'-P energy: -18.588 tors. eta vs tors. theta energy: -43.972 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: 2 ===================================== Write number: 75 Temperature: 1.050000 Total energy: -449.546578 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -449.546578 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -449.586946 (E_RNA) where: Base-Base interactions energy: -305.553 where: short stacking energy: -146.670 Base-Backbone interact. energy: -0.020 local terms energy: -144.013196 where: bonds (distance) C4'-P energy: -21.618 bonds (distance) P-C4' energy: -27.307 flat angles C4'-P-C4' energy: -30.490 flat angles P-C4'-P energy: -21.074 tors. eta vs tors. theta energy: -43.524 Dist. restrs. and SS energy: 0.040 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 75 Temperature: 1.100000 Total energy: -418.321596 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -418.321596 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -420.441537 (E_RNA) where: Base-Base interactions energy: -291.166 where: short stacking energy: -127.572 Base-Backbone interact. energy: 3.334 local terms energy: -132.609997 where: bonds (distance) C4'-P energy: -29.550 bonds (distance) P-C4' energy: -25.660 flat angles C4'-P-C4' energy: -25.727 flat angles P-C4'-P energy: -17.524 tors. eta vs tors. theta energy: -34.149 Dist. restrs. and SS energy: 2.120 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 75 Temperature: 1.150000 Total energy: -429.080829 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -429.080829 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -429.127771 (E_RNA) where: Base-Base interactions energy: -298.872 where: short stacking energy: -130.650 Base-Backbone interact. energy: 0.317 local terms energy: -130.572967 where: bonds (distance) C4'-P energy: -24.266 bonds (distance) P-C4' energy: -24.102 flat angles C4'-P-C4' energy: -26.985 flat angles P-C4'-P energy: -18.543 tors. eta vs tors. theta energy: -36.677 Dist. restrs. and SS energy: 0.047 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 75 Temperature: 1.200000 Total energy: -409.577766 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -409.577766 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -411.590652 (E_RNA) where: Base-Base interactions energy: -286.306 where: short stacking energy: -125.151 Base-Backbone interact. energy: -0.010 local terms energy: -125.275359 where: bonds (distance) C4'-P energy: -20.015 bonds (distance) P-C4' energy: -18.910 flat angles C4'-P-C4' energy: -24.906 flat angles P-C4'-P energy: -18.509 tors. eta vs tors. theta energy: -42.935 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: 8, replica: 3 ===================================== Write number: 75 Temperature: 1.250000 Total energy: -376.895365 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -376.895365 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -378.424766 (E_RNA) where: Base-Base interactions energy: -247.429 where: short stacking energy: -114.838 Base-Backbone interact. energy: -0.589 local terms energy: -130.407004 where: bonds (distance) C4'-P energy: -21.904 bonds (distance) P-C4' energy: -28.480 flat angles C4'-P-C4' energy: -25.541 flat angles P-C4'-P energy: -18.203 tors. eta vs tors. theta energy: -36.278 Dist. restrs. and SS energy: 1.529 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 75 Temperature: 1.300000 Total energy: -362.420384 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -362.420384 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -364.557682 (E_RNA) where: Base-Base interactions energy: -250.659 where: short stacking energy: -108.282 Base-Backbone interact. energy: -1.335 local terms energy: -112.564008 where: bonds (distance) C4'-P energy: -18.791 bonds (distance) P-C4' energy: -19.607 flat angles C4'-P-C4' energy: -18.910 flat angles P-C4'-P energy: -21.964 tors. eta vs tors. theta energy: -33.292 Dist. restrs. and SS energy: 2.137 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 75 Temperature: 1.350000 Total energy: -367.328038 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -367.328038 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -367.609361 (E_RNA) where: Base-Base interactions energy: -251.782 where: short stacking energy: -114.880 Base-Backbone interact. energy: -0.541 local terms energy: -115.286434 where: bonds (distance) C4'-P energy: -19.966 bonds (distance) P-C4' energy: -26.493 flat angles C4'-P-C4' energy: -25.413 flat angles P-C4'-P energy: -11.375 tors. eta vs tors. theta energy: -32.039 Dist. restrs. and SS energy: 0.281 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 76 Temperature: 0.900000 Total energy: -471.030876 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -471.030876 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -471.053933 (E_RNA) where: Base-Base interactions energy: -323.510 where: short stacking energy: -150.926 Base-Backbone interact. energy: -0.345 local terms energy: -147.198868 where: bonds (distance) C4'-P energy: -27.414 bonds (distance) P-C4' energy: -25.620 flat angles C4'-P-C4' energy: -29.966 flat angles P-C4'-P energy: -19.193 tors. eta vs tors. theta energy: -45.005 Dist. restrs. and SS energy: 0.023 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 76 Temperature: 0.950000 Total energy: -477.212465 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.212465 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.318537 (E_RNA) where: Base-Base interactions energy: -332.415 where: short stacking energy: -144.822 Base-Backbone interact. energy: -0.217 local terms energy: -144.686330 where: bonds (distance) C4'-P energy: -21.680 bonds (distance) P-C4' energy: -28.296 flat angles C4'-P-C4' energy: -28.518 flat angles P-C4'-P energy: -22.665 tors. eta vs tors. theta energy: -43.528 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: 76 Temperature: 1.000000 Total energy: -470.404998 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -470.404998 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -470.472283 (E_RNA) where: Base-Base interactions energy: -317.612 where: short stacking energy: -157.731 Base-Backbone interact. energy: -0.007 local terms energy: -152.853967 where: bonds (distance) C4'-P energy: -24.298 bonds (distance) P-C4' energy: -31.477 flat angles C4'-P-C4' energy: -28.899 flat angles P-C4'-P energy: -23.075 tors. eta vs tors. theta energy: -45.104 Dist. restrs. and SS energy: 0.067 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 76 Temperature: 1.050000 Total energy: -431.769688 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -431.769688 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -432.296056 (E_RNA) where: Base-Base interactions energy: -298.327 where: short stacking energy: -122.274 Base-Backbone interact. energy: -0.821 local terms energy: -133.147747 where: bonds (distance) C4'-P energy: -22.788 bonds (distance) P-C4' energy: -27.124 flat angles C4'-P-C4' energy: -30.931 flat angles P-C4'-P energy: -15.158 tors. eta vs tors. theta energy: -37.148 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: 5, replica: 4 ===================================== Write number: 76 Temperature: 1.100000 Total energy: -433.136446 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -433.136446 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -433.247287 (E_RNA) where: Base-Base interactions energy: -289.602 where: short stacking energy: -131.707 Base-Backbone interact. energy: -0.640 local terms energy: -143.004677 where: bonds (distance) C4'-P energy: -27.174 bonds (distance) P-C4' energy: -30.143 flat angles C4'-P-C4' energy: -23.320 flat angles P-C4'-P energy: -21.472 tors. eta vs tors. theta energy: -40.896 Dist. restrs. and SS energy: 0.111 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 76 Temperature: 1.150000 Total energy: -436.125182 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -436.125182 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -438.212477 (E_RNA) where: Base-Base interactions energy: -299.515 where: short stacking energy: -141.424 Base-Backbone interact. energy: -0.576 local terms energy: -138.121022 where: bonds (distance) C4'-P energy: -23.768 bonds (distance) P-C4' energy: -29.256 flat angles C4'-P-C4' energy: -27.732 flat angles P-C4'-P energy: -13.053 tors. eta vs tors. theta energy: -44.312 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: 7, replica: 3 ===================================== Write number: 76 Temperature: 1.200000 Total energy: -389.408822 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -389.408822 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -389.611862 (E_RNA) where: Base-Base interactions energy: -263.684 where: short stacking energy: -115.210 Base-Backbone interact. energy: -0.224 local terms energy: -125.703630 where: bonds (distance) C4'-P energy: -25.461 bonds (distance) P-C4' energy: -25.239 flat angles C4'-P-C4' energy: -26.936 flat angles P-C4'-P energy: -20.928 tors. eta vs tors. theta energy: -27.140 Dist. restrs. and SS energy: 0.203 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 76 Temperature: 1.250000 Total energy: -390.507376 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -390.507376 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -390.775984 (E_RNA) where: Base-Base interactions energy: -271.869 where: short stacking energy: -133.286 Base-Backbone interact. energy: -1.375 local terms energy: -117.532805 where: bonds (distance) C4'-P energy: -17.847 bonds (distance) P-C4' energy: -23.253 flat angles C4'-P-C4' energy: -25.341 flat angles P-C4'-P energy: -14.736 tors. eta vs tors. theta energy: -36.357 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: 1 ===================================== Write number: 76 Temperature: 1.300000 Total energy: -414.667589 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -414.667589 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -415.249960 (E_RNA) where: Base-Base interactions energy: -279.405 where: short stacking energy: -123.935 Base-Backbone interact. energy: -0.003 local terms energy: -135.841440 where: bonds (distance) C4'-P energy: -16.911 bonds (distance) P-C4' energy: -23.189 flat angles C4'-P-C4' energy: -29.955 flat angles P-C4'-P energy: -20.067 tors. eta vs tors. theta energy: -45.719 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: 10 ===================================== Write number: 76 Temperature: 1.350000 Total energy: -334.004414 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -334.004414 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -334.654980 (E_RNA) where: Base-Base interactions energy: -216.499 where: short stacking energy: -98.529 Base-Backbone interact. energy: -0.468 local terms energy: -117.688471 where: bonds (distance) C4'-P energy: -20.239 bonds (distance) P-C4' energy: -22.882 flat angles C4'-P-C4' energy: -24.986 flat angles P-C4'-P energy: -18.393 tors. eta vs tors. theta energy: -31.188 Dist. restrs. and SS energy: 0.651 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 77 Temperature: 0.900000 Total energy: -471.496065 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -471.496065 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -471.665497 (E_RNA) where: Base-Base interactions energy: -315.486 where: short stacking energy: -150.876 Base-Backbone interact. energy: -0.004 local terms energy: -156.174869 where: bonds (distance) C4'-P energy: -30.544 bonds (distance) P-C4' energy: -26.017 flat angles C4'-P-C4' energy: -32.111 flat angles P-C4'-P energy: -22.001 tors. eta vs tors. theta energy: -45.502 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: 7 ===================================== Write number: 77 Temperature: 0.950000 Total energy: -477.867590 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.867590 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.138678 (E_RNA) where: Base-Base interactions energy: -329.224 where: short stacking energy: -141.005 Base-Backbone interact. energy: -1.789 local terms energy: -147.126261 where: bonds (distance) C4'-P energy: -23.675 bonds (distance) P-C4' energy: -30.583 flat angles C4'-P-C4' energy: -31.748 flat angles P-C4'-P energy: -21.630 tors. eta vs tors. theta energy: -39.490 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: 2 ===================================== Write number: 77 Temperature: 1.000000 Total energy: -451.774775 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -451.774775 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -451.851652 (E_RNA) where: Base-Base interactions energy: -306.440 where: short stacking energy: -149.864 Base-Backbone interact. energy: -0.220 local terms energy: -145.191934 where: bonds (distance) C4'-P energy: -26.111 bonds (distance) P-C4' energy: -26.643 flat angles C4'-P-C4' energy: -30.652 flat angles P-C4'-P energy: -17.145 tors. eta vs tors. theta energy: -44.642 Dist. restrs. and SS energy: 0.077 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 77 Temperature: 1.050000 Total energy: -433.477273 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -433.477273 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -433.841486 (E_RNA) where: Base-Base interactions energy: -299.167 where: short stacking energy: -144.981 Base-Backbone interact. energy: -0.004 local terms energy: -134.670087 where: bonds (distance) C4'-P energy: -22.356 bonds (distance) P-C4' energy: -23.591 flat angles C4'-P-C4' energy: -26.939 flat angles P-C4'-P energy: -17.492 tors. eta vs tors. theta energy: -44.292 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: 5, replica: 8 ===================================== Write number: 77 Temperature: 1.100000 Total energy: -409.759530 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -409.759530 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -410.641769 (E_RNA) where: Base-Base interactions energy: -275.774 where: short stacking energy: -136.321 Base-Backbone interact. energy: -0.414 local terms energy: -134.453500 where: bonds (distance) C4'-P energy: -20.053 bonds (distance) P-C4' energy: -23.651 flat angles C4'-P-C4' energy: -29.272 flat angles P-C4'-P energy: -20.324 tors. eta vs tors. theta energy: -41.153 Dist. restrs. and SS energy: 0.882 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 77 Temperature: 1.150000 Total energy: -426.547276 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -426.547276 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -427.959302 (E_RNA) where: Base-Base interactions energy: -287.652 where: short stacking energy: -133.441 Base-Backbone interact. energy: -0.032 local terms energy: -140.275280 where: bonds (distance) C4'-P energy: -27.367 bonds (distance) P-C4' energy: -20.520 flat angles C4'-P-C4' energy: -29.815 flat angles P-C4'-P energy: -20.883 tors. eta vs tors. theta energy: -41.689 Dist. restrs. and SS energy: 1.412 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 77 Temperature: 1.200000 Total energy: -416.591839 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -416.591839 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -416.698273 (E_RNA) where: Base-Base interactions energy: -279.413 where: short stacking energy: -122.436 Base-Backbone interact. energy: -0.247 local terms energy: -137.038072 where: bonds (distance) C4'-P energy: -27.408 bonds (distance) P-C4' energy: -21.110 flat angles C4'-P-C4' energy: -30.134 flat angles P-C4'-P energy: -18.605 tors. eta vs tors. theta energy: -39.781 Dist. restrs. and SS energy: 0.106 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 77 Temperature: 1.250000 Total energy: -412.946436 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -412.946436 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -415.813084 (E_RNA) where: Base-Base interactions energy: -284.755 where: short stacking energy: -125.931 Base-Backbone interact. energy: -0.241 local terms energy: -130.816763 where: bonds (distance) C4'-P energy: -23.070 bonds (distance) P-C4' energy: -24.139 flat angles C4'-P-C4' energy: -25.272 flat angles P-C4'-P energy: -19.192 tors. eta vs tors. theta energy: -39.143 Dist. restrs. and SS energy: 2.867 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 77 Temperature: 1.300000 Total energy: -372.350609 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -372.350609 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -373.305238 (E_RNA) where: Base-Base interactions energy: -260.867 where: short stacking energy: -118.492 Base-Backbone interact. energy: -0.104 local terms energy: -112.334382 where: bonds (distance) C4'-P energy: -8.539 bonds (distance) P-C4' energy: -22.562 flat angles C4'-P-C4' energy: -26.524 flat angles P-C4'-P energy: -21.685 tors. eta vs tors. theta energy: -33.023 Dist. restrs. and SS energy: 0.955 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 77 Temperature: 1.350000 Total energy: -315.665554 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -315.665554 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -317.598085 (E_RNA) where: Base-Base interactions energy: -206.496 where: short stacking energy: -84.113 Base-Backbone interact. energy: -0.132 local terms energy: -110.970575 where: bonds (distance) C4'-P energy: -23.343 bonds (distance) P-C4' energy: -25.546 flat angles C4'-P-C4' energy: -21.220 flat angles P-C4'-P energy: -19.815 tors. eta vs tors. theta energy: -21.046 Dist. restrs. and SS energy: 1.933 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 78 Temperature: 0.900000 Total energy: -470.553587 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -470.553587 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -470.933001 (E_RNA) where: Base-Base interactions energy: -326.353 where: short stacking energy: -140.504 Base-Backbone interact. energy: -0.491 local terms energy: -144.089190 where: bonds (distance) C4'-P energy: -24.543 bonds (distance) P-C4' energy: -32.811 flat angles C4'-P-C4' energy: -29.742 flat angles P-C4'-P energy: -15.569 tors. eta vs tors. theta energy: -41.425 Dist. restrs. and SS energy: 0.379 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 78 Temperature: 0.950000 Total energy: -467.566679 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -467.566679 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -467.897352 (E_RNA) where: Base-Base interactions energy: -308.362 where: short stacking energy: -154.928 Base-Backbone interact. energy: -0.002 local terms energy: -159.533335 where: bonds (distance) C4'-P energy: -27.003 bonds (distance) P-C4' energy: -30.039 flat angles C4'-P-C4' energy: -32.497 flat angles P-C4'-P energy: -23.723 tors. eta vs tors. theta energy: -46.272 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: 2 ===================================== Write number: 78 Temperature: 1.000000 Total energy: -447.168241 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -447.168241 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -448.365497 (E_RNA) where: Base-Base interactions energy: -309.649 where: short stacking energy: -137.488 Base-Backbone interact. energy: -0.006 local terms energy: -138.710516 where: bonds (distance) C4'-P energy: -27.186 bonds (distance) P-C4' energy: -22.816 flat angles C4'-P-C4' energy: -28.203 flat angles P-C4'-P energy: -19.519 tors. eta vs tors. theta energy: -40.987 Dist. restrs. and SS energy: 1.197 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 78 Temperature: 1.050000 Total energy: -408.242393 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -408.242393 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -408.342132 (E_RNA) where: Base-Base interactions energy: -264.960 where: short stacking energy: -124.867 Base-Backbone interact. energy: -0.584 local terms energy: -142.798466 where: bonds (distance) C4'-P energy: -26.017 bonds (distance) P-C4' energy: -29.344 flat angles C4'-P-C4' energy: -29.544 flat angles P-C4'-P energy: -22.074 tors. eta vs tors. theta energy: -35.819 Dist. restrs. and SS energy: 0.100 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 78 Temperature: 1.100000 Total energy: -425.862781 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -425.862781 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -426.953798 (E_RNA) where: Base-Base interactions energy: -286.975 where: short stacking energy: -124.459 Base-Backbone interact. energy: -0.055 local terms energy: -139.924063 where: bonds (distance) C4'-P energy: -27.962 bonds (distance) P-C4' energy: -29.610 flat angles C4'-P-C4' energy: -24.376 flat angles P-C4'-P energy: -17.158 tors. eta vs tors. theta energy: -40.818 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: 6, replica: 8 ===================================== Write number: 78 Temperature: 1.150000 Total energy: -390.157761 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -390.157761 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -390.399661 (E_RNA) where: Base-Base interactions energy: -257.655 where: short stacking energy: -121.301 Base-Backbone interact. energy: -0.026 local terms energy: -132.717955 where: bonds (distance) C4'-P energy: -22.701 bonds (distance) P-C4' energy: -22.590 flat angles C4'-P-C4' energy: -30.698 flat angles P-C4'-P energy: -17.090 tors. eta vs tors. theta energy: -39.639 Dist. restrs. and SS energy: 0.242 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 78 Temperature: 1.200000 Total energy: -410.198139 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -410.198139 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -410.544505 (E_RNA) where: Base-Base interactions energy: -272.009 where: short stacking energy: -135.703 Base-Backbone interact. energy: -0.019 local terms energy: -138.517106 where: bonds (distance) C4'-P energy: -22.532 bonds (distance) P-C4' energy: -24.850 flat angles C4'-P-C4' energy: -28.402 flat angles P-C4'-P energy: -17.736 tors. eta vs tors. theta energy: -44.996 Dist. restrs. and SS energy: 0.346 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 78 Temperature: 1.250000 Total energy: -405.161346 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -405.161346 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -405.430108 (E_RNA) where: Base-Base interactions energy: -274.004 where: short stacking energy: -134.120 Base-Backbone interact. energy: -0.012 local terms energy: -131.414619 where: bonds (distance) C4'-P energy: -25.211 bonds (distance) P-C4' energy: -22.590 flat angles C4'-P-C4' energy: -25.144 flat angles P-C4'-P energy: -15.983 tors. eta vs tors. theta energy: -42.487 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: 6 ===================================== Write number: 78 Temperature: 1.300000 Total energy: -380.871141 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -380.871141 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -382.212863 (E_RNA) where: Base-Base interactions energy: -258.962 where: short stacking energy: -111.764 Base-Backbone interact. energy: -0.223 local terms energy: -123.028468 where: bonds (distance) C4'-P energy: -17.545 bonds (distance) P-C4' energy: -28.211 flat angles C4'-P-C4' energy: -27.887 flat angles P-C4'-P energy: -9.910 tors. eta vs tors. theta energy: -39.477 Dist. restrs. and SS energy: 1.342 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 78 Temperature: 1.350000 Total energy: -335.447924 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -335.447924 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -335.825485 (E_RNA) where: Base-Base interactions energy: -223.807 where: short stacking energy: -102.019 Base-Backbone interact. energy: -0.107 local terms energy: -111.911064 where: bonds (distance) C4'-P energy: -19.522 bonds (distance) P-C4' energy: -15.546 flat angles C4'-P-C4' energy: -27.919 flat angles P-C4'-P energy: -18.150 tors. eta vs tors. theta energy: -30.775 Dist. restrs. and SS energy: 0.378 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 79 Temperature: 0.900000 Total energy: -485.884835 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.884835 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.953680 (E_RNA) where: Base-Base interactions energy: -334.240 where: short stacking energy: -143.757 Base-Backbone interact. energy: -0.376 local terms energy: -151.337501 where: bonds (distance) C4'-P energy: -29.769 bonds (distance) P-C4' energy: -29.792 flat angles C4'-P-C4' energy: -32.804 flat angles P-C4'-P energy: -20.340 tors. eta vs tors. theta energy: -38.633 Dist. restrs. and SS energy: 0.069 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 79 Temperature: 0.950000 Total energy: -429.285408 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -429.285408 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -431.726476 (E_RNA) where: Base-Base interactions energy: -295.788 where: short stacking energy: -133.985 Base-Backbone interact. energy: 0.613 local terms energy: -136.551513 where: bonds (distance) C4'-P energy: -28.332 bonds (distance) P-C4' energy: -23.404 flat angles C4'-P-C4' energy: -27.633 flat angles P-C4'-P energy: -19.880 tors. eta vs tors. theta energy: -37.302 Dist. restrs. and SS energy: 2.441 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 79 Temperature: 1.000000 Total energy: -455.381748 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -455.381748 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -455.726071 (E_RNA) where: Base-Base interactions energy: -301.770 where: short stacking energy: -141.555 Base-Backbone interact. energy: -0.402 local terms energy: -153.553689 where: bonds (distance) C4'-P energy: -28.431 bonds (distance) P-C4' energy: -25.561 flat angles C4'-P-C4' energy: -33.146 flat angles P-C4'-P energy: -23.298 tors. eta vs tors. theta energy: -43.118 Dist. restrs. and SS energy: 0.344 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 79 Temperature: 1.050000 Total energy: -426.175988 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -426.175988 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -426.595528 (E_RNA) where: Base-Base interactions energy: -285.737 where: short stacking energy: -124.529 Base-Backbone interact. energy: -0.113 local terms energy: -140.746097 where: bonds (distance) C4'-P energy: -22.959 bonds (distance) P-C4' energy: -26.739 flat angles C4'-P-C4' energy: -32.519 flat angles P-C4'-P energy: -17.516 tors. eta vs tors. theta energy: -41.014 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: 5, replica: 4 ===================================== Write number: 79 Temperature: 1.100000 Total energy: -404.959372 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -404.959372 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -405.097788 (E_RNA) where: Base-Base interactions energy: -271.056 where: short stacking energy: -139.648 Base-Backbone interact. energy: 1.696 local terms energy: -135.737603 where: bonds (distance) C4'-P energy: -17.269 bonds (distance) P-C4' energy: -25.904 flat angles C4'-P-C4' energy: -30.323 flat angles P-C4'-P energy: -23.847 tors. eta vs tors. theta energy: -38.395 Dist. restrs. and SS energy: 0.138 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 79 Temperature: 1.150000 Total energy: -430.111132 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -430.111132 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -430.849119 (E_RNA) where: Base-Base interactions energy: -299.283 where: short stacking energy: -133.147 Base-Backbone interact. energy: -0.225 local terms energy: -131.341310 where: bonds (distance) C4'-P energy: -25.351 bonds (distance) P-C4' energy: -31.028 flat angles C4'-P-C4' energy: -21.430 flat angles P-C4'-P energy: -15.783 tors. eta vs tors. theta energy: -37.748 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: 7, replica: 8 ===================================== Write number: 79 Temperature: 1.200000 Total energy: -387.928408 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -387.928408 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -388.740971 (E_RNA) where: Base-Base interactions energy: -274.009 where: short stacking energy: -126.895 Base-Backbone interact. energy: -0.268 local terms energy: -114.464064 where: bonds (distance) C4'-P energy: -20.799 bonds (distance) P-C4' energy: -19.337 flat angles C4'-P-C4' energy: -22.966 flat angles P-C4'-P energy: -17.281 tors. eta vs tors. theta energy: -34.082 Dist. restrs. and SS energy: 0.813 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 79 Temperature: 1.250000 Total energy: -417.049632 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -417.049632 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -418.329478 (E_RNA) where: Base-Base interactions energy: -289.723 where: short stacking energy: -130.381 Base-Backbone interact. energy: -0.011 local terms energy: -128.595780 where: bonds (distance) C4'-P energy: -21.977 bonds (distance) P-C4' energy: -17.887 flat angles C4'-P-C4' energy: -27.598 flat angles P-C4'-P energy: -20.816 tors. eta vs tors. theta energy: -40.318 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: 9, replica: 6 ===================================== Write number: 79 Temperature: 1.300000 Total energy: -398.101206 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -398.101206 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -398.206755 (E_RNA) where: Base-Base interactions energy: -273.592 where: short stacking energy: -110.778 Base-Backbone interact. energy: -0.170 local terms energy: -124.445370 where: bonds (distance) C4'-P energy: -25.968 bonds (distance) P-C4' energy: -24.142 flat angles C4'-P-C4' energy: -21.683 flat angles P-C4'-P energy: -15.447 tors. eta vs tors. theta energy: -37.206 Dist. restrs. and SS energy: 0.106 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 79 Temperature: 1.350000 Total energy: -359.368095 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -359.368095 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -363.584799 (E_RNA) where: Base-Base interactions energy: -243.974 where: short stacking energy: -110.315 Base-Backbone interact. energy: -0.115 local terms energy: -119.495955 where: bonds (distance) C4'-P energy: -23.590 bonds (distance) P-C4' energy: -25.842 flat angles C4'-P-C4' energy: -23.373 flat angles P-C4'-P energy: -14.854 tors. eta vs tors. theta energy: -31.838 Dist. restrs. and SS energy: 4.217 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 80 Temperature: 0.900000 Total energy: -476.993379 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.993379 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.927571 (E_RNA) where: Base-Base interactions energy: -330.297 where: short stacking energy: -136.852 Base-Backbone interact. energy: -0.582 local terms energy: -147.048549 where: bonds (distance) C4'-P energy: -25.880 bonds (distance) P-C4' energy: -29.342 flat angles C4'-P-C4' energy: -31.781 flat angles P-C4'-P energy: -20.226 tors. eta vs tors. theta energy: -39.820 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: 2, replica: 2 ===================================== Write number: 80 Temperature: 0.950000 Total energy: -424.557713 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -424.557713 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -426.608311 (E_RNA) where: Base-Base interactions energy: -294.253 where: short stacking energy: -114.335 Base-Backbone interact. energy: -0.028 local terms energy: -132.328065 where: bonds (distance) C4'-P energy: -21.483 bonds (distance) P-C4' energy: -30.350 flat angles C4'-P-C4' energy: -27.870 flat angles P-C4'-P energy: -21.201 tors. eta vs tors. theta energy: -31.425 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: 80 Temperature: 1.000000 Total energy: -448.588462 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -448.588462 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -448.768006 (E_RNA) where: Base-Base interactions energy: -307.614 where: short stacking energy: -141.477 Base-Backbone interact. energy: 0.606 local terms energy: -141.759133 where: bonds (distance) C4'-P energy: -24.363 bonds (distance) P-C4' energy: -29.144 flat angles C4'-P-C4' energy: -28.960 flat angles P-C4'-P energy: -19.839 tors. eta vs tors. theta energy: -39.453 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: 5 ===================================== Write number: 80 Temperature: 1.050000 Total energy: -427.240874 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -427.240874 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -427.561571 (E_RNA) where: Base-Base interactions energy: -291.593 where: short stacking energy: -141.847 Base-Backbone interact. energy: -0.037 local terms energy: -135.931943 where: bonds (distance) C4'-P energy: -24.341 bonds (distance) P-C4' energy: -24.135 flat angles C4'-P-C4' energy: -28.881 flat angles P-C4'-P energy: -19.512 tors. eta vs tors. theta energy: -39.062 Dist. restrs. and SS energy: 0.321 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 80 Temperature: 1.100000 Total energy: -442.185849 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -442.185849 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -442.357246 (E_RNA) where: Base-Base interactions energy: -305.147 where: short stacking energy: -130.094 Base-Backbone interact. energy: -0.369 local terms energy: -136.841326 where: bonds (distance) C4'-P energy: -24.432 bonds (distance) P-C4' energy: -20.340 flat angles C4'-P-C4' energy: -29.443 flat angles P-C4'-P energy: -21.778 tors. eta vs tors. theta energy: -40.848 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: 4 ===================================== Write number: 80 Temperature: 1.150000 Total energy: -411.536903 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -411.536903 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -411.874306 (E_RNA) where: Base-Base interactions energy: -275.562 where: short stacking energy: -130.067 Base-Backbone interact. energy: -0.041 local terms energy: -136.271124 where: bonds (distance) C4'-P energy: -20.329 bonds (distance) P-C4' energy: -27.671 flat angles C4'-P-C4' energy: -27.199 flat angles P-C4'-P energy: -21.233 tors. eta vs tors. theta energy: -39.840 Dist. restrs. and SS energy: 0.337 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 80 Temperature: 1.200000 Total energy: -404.406762 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -404.406762 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -404.618501 (E_RNA) where: Base-Base interactions energy: -276.513 where: short stacking energy: -118.248 Base-Backbone interact. energy: -0.069 local terms energy: -128.036950 where: bonds (distance) C4'-P energy: -27.409 bonds (distance) P-C4' energy: -23.014 flat angles C4'-P-C4' energy: -22.073 flat angles P-C4'-P energy: -17.261 tors. eta vs tors. theta energy: -38.280 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: 80 Temperature: 1.250000 Total energy: -374.408092 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -374.408092 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -375.092846 (E_RNA) where: Base-Base interactions energy: -246.886 where: short stacking energy: -111.004 Base-Backbone interact. energy: -0.710 local terms energy: -127.496966 where: bonds (distance) C4'-P energy: -20.595 bonds (distance) P-C4' energy: -26.308 flat angles C4'-P-C4' energy: -24.271 flat angles P-C4'-P energy: -18.937 tors. eta vs tors. theta energy: -37.385 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: 10 ===================================== Write number: 80 Temperature: 1.300000 Total energy: -387.707184 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -387.707184 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -388.450946 (E_RNA) where: Base-Base interactions energy: -266.823 where: short stacking energy: -140.256 Base-Backbone interact. energy: -0.053 local terms energy: -121.574403 where: bonds (distance) C4'-P energy: -18.299 bonds (distance) P-C4' energy: -23.754 flat angles C4'-P-C4' energy: -26.037 flat angles P-C4'-P energy: -14.088 tors. eta vs tors. theta energy: -39.396 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: 10, replica: 6 ===================================== Write number: 80 Temperature: 1.350000 Total energy: -368.636242 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -368.636242 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -369.158807 (E_RNA) where: Base-Base interactions energy: -240.924 where: short stacking energy: -111.933 Base-Backbone interact. energy: -0.429 local terms energy: -127.805534 where: bonds (distance) C4'-P energy: -25.125 bonds (distance) P-C4' energy: -25.913 flat angles C4'-P-C4' energy: -25.738 flat angles P-C4'-P energy: -17.381 tors. eta vs tors. theta energy: -33.649 Dist. restrs. and SS energy: 0.523 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 81 Temperature: 0.900000 Total energy: -486.492453 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.492453 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.551884 (E_RNA) where: Base-Base interactions energy: -335.490 where: short stacking energy: -147.013 Base-Backbone interact. energy: -0.070 local terms energy: -150.992103 where: bonds (distance) C4'-P energy: -24.713 bonds (distance) P-C4' energy: -30.076 flat angles C4'-P-C4' energy: -31.998 flat angles P-C4'-P energy: -24.938 tors. eta vs tors. theta energy: -39.267 Dist. restrs. and SS energy: 0.059 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 81 Temperature: 0.950000 Total energy: -462.084877 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -462.084877 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -463.886631 (E_RNA) where: Base-Base interactions energy: -313.729 where: short stacking energy: -145.854 Base-Backbone interact. energy: -0.021 local terms energy: -150.136944 where: bonds (distance) C4'-P energy: -22.045 bonds (distance) P-C4' energy: -27.924 flat angles C4'-P-C4' energy: -31.771 flat angles P-C4'-P energy: -24.664 tors. eta vs tors. theta energy: -43.733 Dist. restrs. and SS energy: 1.802 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 81 Temperature: 1.000000 Total energy: -457.075584 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -457.075584 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -459.862357 (E_RNA) where: Base-Base interactions energy: -315.778 where: short stacking energy: -129.158 Base-Backbone interact. energy: -0.209 local terms energy: -143.874527 where: bonds (distance) C4'-P energy: -26.883 bonds (distance) P-C4' energy: -28.950 flat angles C4'-P-C4' energy: -30.172 flat angles P-C4'-P energy: -21.237 tors. eta vs tors. theta energy: -36.633 Dist. restrs. and SS energy: 2.787 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 81 Temperature: 1.050000 Total energy: -447.929004 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -447.929004 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -448.003719 (E_RNA) where: Base-Base interactions energy: -315.499 where: short stacking energy: -133.280 Base-Backbone interact. energy: -0.496 local terms energy: -132.008912 where: bonds (distance) C4'-P energy: -20.934 bonds (distance) P-C4' energy: -20.381 flat angles C4'-P-C4' energy: -28.094 flat angles P-C4'-P energy: -23.326 tors. eta vs tors. theta energy: -39.273 Dist. restrs. and SS energy: 0.075 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 81 Temperature: 1.100000 Total energy: -420.042210 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -420.042210 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -420.409790 (E_RNA) where: Base-Base interactions energy: -282.925 where: short stacking energy: -132.476 Base-Backbone interact. energy: -0.822 local terms energy: -136.662805 where: bonds (distance) C4'-P energy: -27.360 bonds (distance) P-C4' energy: -17.984 flat angles C4'-P-C4' energy: -28.394 flat angles P-C4'-P energy: -24.094 tors. eta vs tors. theta energy: -38.831 Dist. restrs. and SS energy: 0.368 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 81 Temperature: 1.150000 Total energy: -408.116155 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -408.116155 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -408.194628 (E_RNA) where: Base-Base interactions energy: -282.743 where: short stacking energy: -130.716 Base-Backbone interact. energy: -0.621 local terms energy: -124.830432 where: bonds (distance) C4'-P energy: -25.288 bonds (distance) P-C4' energy: -23.313 flat angles C4'-P-C4' energy: -23.602 flat angles P-C4'-P energy: -14.173 tors. eta vs tors. theta energy: -38.455 Dist. restrs. and SS energy: 0.078 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 81 Temperature: 1.200000 Total energy: -376.510492 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -376.510492 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -376.880127 (E_RNA) where: Base-Base interactions energy: -257.396 where: short stacking energy: -121.866 Base-Backbone interact. energy: -0.140 local terms energy: -119.343858 where: bonds (distance) C4'-P energy: -17.331 bonds (distance) P-C4' energy: -22.785 flat angles C4'-P-C4' energy: -26.701 flat angles P-C4'-P energy: -19.605 tors. eta vs tors. theta energy: -32.922 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: 8 ===================================== Write number: 81 Temperature: 1.250000 Total energy: -380.062933 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -380.062933 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -381.049169 (E_RNA) where: Base-Base interactions energy: -268.790 where: short stacking energy: -109.978 Base-Backbone interact. energy: -0.386 local terms energy: -111.873346 where: bonds (distance) C4'-P energy: -16.930 bonds (distance) P-C4' energy: -24.463 flat angles C4'-P-C4' energy: -24.928 flat angles P-C4'-P energy: -12.009 tors. eta vs tors. theta energy: -33.543 Dist. restrs. and SS energy: 0.986 (S_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: 81 Temperature: 1.300000 Total energy: -366.381332 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -366.381332 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -367.230413 (E_RNA) where: Base-Base interactions energy: -244.044 where: short stacking energy: -111.466 Base-Backbone interact. energy: -0.902 local terms energy: -122.284677 where: bonds (distance) C4'-P energy: -21.800 bonds (distance) P-C4' energy: -26.782 flat angles C4'-P-C4' energy: -25.152 flat angles P-C4'-P energy: -16.671 tors. eta vs tors. theta energy: -31.881 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: 10, replica: 6 ===================================== Write number: 81 Temperature: 1.350000 Total energy: -353.991489 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -353.991489 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -354.184747 (E_RNA) where: Base-Base interactions energy: -238.866 where: short stacking energy: -111.547 Base-Backbone interact. energy: -0.221 local terms energy: -115.097680 where: bonds (distance) C4'-P energy: -22.629 bonds (distance) P-C4' energy: -27.559 flat angles C4'-P-C4' energy: -19.679 flat angles P-C4'-P energy: -13.436 tors. eta vs tors. theta energy: -31.795 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: 7 ===================================== Write number: 82 Temperature: 0.900000 Total energy: -478.562058 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -478.562058 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.573653 (E_RNA) where: Base-Base interactions energy: -334.163 where: short stacking energy: -134.844 Base-Backbone interact. energy: -0.647 local terms energy: -143.763229 where: bonds (distance) C4'-P energy: -28.902 bonds (distance) P-C4' energy: -30.296 flat angles C4'-P-C4' energy: -29.400 flat angles P-C4'-P energy: -18.084 tors. eta vs tors. theta energy: -37.081 Dist. restrs. and SS energy: 0.012 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 82 Temperature: 0.950000 Total energy: -465.238718 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -465.238718 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -467.227329 (E_RNA) where: Base-Base interactions energy: -315.173 where: short stacking energy: -150.415 Base-Backbone interact. energy: -0.299 local terms energy: -151.754833 where: bonds (distance) C4'-P energy: -28.346 bonds (distance) P-C4' energy: -22.813 flat angles C4'-P-C4' energy: -33.924 flat angles P-C4'-P energy: -21.854 tors. eta vs tors. theta energy: -44.819 Dist. restrs. and SS energy: 1.989 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 82 Temperature: 1.000000 Total energy: -462.698495 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -462.698495 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -463.205690 (E_RNA) where: Base-Base interactions energy: -318.230 where: short stacking energy: -136.439 Base-Backbone interact. energy: -1.504 local terms energy: -143.471780 where: bonds (distance) C4'-P energy: -25.617 bonds (distance) P-C4' energy: -26.976 flat angles C4'-P-C4' energy: -29.492 flat angles P-C4'-P energy: -20.666 tors. eta vs tors. theta energy: -40.722 Dist. restrs. and SS energy: 0.507 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 82 Temperature: 1.050000 Total energy: -444.157358 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -444.157358 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -445.456495 (E_RNA) where: Base-Base interactions energy: -319.676 where: short stacking energy: -125.275 Base-Backbone interact. energy: -0.123 local terms energy: -125.657265 where: bonds (distance) C4'-P energy: -17.128 bonds (distance) P-C4' energy: -22.870 flat angles C4'-P-C4' energy: -28.038 flat angles P-C4'-P energy: -22.981 tors. eta vs tors. theta energy: -34.640 Dist. restrs. and SS energy: 1.299 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 82 Temperature: 1.100000 Total energy: -422.535418 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -422.535418 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -422.623145 (E_RNA) where: Base-Base interactions energy: -285.065 where: short stacking energy: -127.590 Base-Backbone interact. energy: -0.881 local terms energy: -136.676442 where: bonds (distance) C4'-P energy: -23.472 bonds (distance) P-C4' energy: -26.363 flat angles C4'-P-C4' energy: -25.351 flat angles P-C4'-P energy: -23.386 tors. eta vs tors. theta energy: -38.104 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: 4 ===================================== Write number: 82 Temperature: 1.150000 Total energy: -407.358997 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -407.358997 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -407.463271 (E_RNA) where: Base-Base interactions energy: -274.680 where: short stacking energy: -128.999 Base-Backbone interact. energy: -0.306 local terms energy: -132.477279 where: bonds (distance) C4'-P energy: -26.215 bonds (distance) P-C4' energy: -23.075 flat angles C4'-P-C4' energy: -21.198 flat angles P-C4'-P energy: -23.313 tors. eta vs tors. theta energy: -38.676 Dist. restrs. and SS energy: 0.104 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 82 Temperature: 1.200000 Total energy: -389.323533 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -389.323533 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -391.272880 (E_RNA) where: Base-Base interactions energy: -260.535 where: short stacking energy: -115.426 Base-Backbone interact. energy: -0.366 local terms energy: -130.371553 where: bonds (distance) C4'-P energy: -27.430 bonds (distance) P-C4' energy: -21.572 flat angles C4'-P-C4' energy: -28.631 flat angles P-C4'-P energy: -20.579 tors. eta vs tors. theta energy: -32.159 Dist. restrs. and SS energy: 1.949 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 82 Temperature: 1.250000 Total energy: -362.568527 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -362.568527 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -363.314566 (E_RNA) where: Base-Base interactions energy: -245.838 where: short stacking energy: -123.657 Base-Backbone interact. energy: -0.896 local terms energy: -116.580770 where: bonds (distance) C4'-P energy: -26.737 bonds (distance) P-C4' energy: -17.517 flat angles C4'-P-C4' energy: -26.926 flat angles P-C4'-P energy: -13.229 tors. eta vs tors. theta energy: -32.173 Dist. restrs. and SS energy: 0.746 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 82 Temperature: 1.300000 Total energy: -372.120625 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -372.120625 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -372.306824 (E_RNA) where: Base-Base interactions energy: -251.744 where: short stacking energy: -114.239 Base-Backbone interact. energy: 0.090 local terms energy: -120.652506 where: bonds (distance) C4'-P energy: -22.536 bonds (distance) P-C4' energy: -21.676 flat angles C4'-P-C4' energy: -31.115 flat angles P-C4'-P energy: -12.042 tors. eta vs tors. theta energy: -33.282 Dist. restrs. and SS energy: 0.186 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 82 Temperature: 1.350000 Total energy: -349.658635 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -349.658635 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -349.750418 (E_RNA) where: Base-Base interactions energy: -237.274 where: short stacking energy: -106.618 Base-Backbone interact. energy: -0.738 local terms energy: -111.737743 where: bonds (distance) C4'-P energy: -26.276 bonds (distance) P-C4' energy: -18.199 flat angles C4'-P-C4' energy: -26.310 flat angles P-C4'-P energy: -13.621 tors. eta vs tors. theta energy: -27.333 Dist. restrs. and SS energy: 0.092 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 83 Temperature: 0.900000 Total energy: -480.238691 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.238691 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.507407 (E_RNA) where: Base-Base interactions energy: -324.254 where: short stacking energy: -139.354 Base-Backbone interact. energy: 0.265 local terms energy: -156.517984 where: bonds (distance) C4'-P energy: -27.512 bonds (distance) P-C4' energy: -27.455 flat angles C4'-P-C4' energy: -33.773 flat angles P-C4'-P energy: -26.634 tors. eta vs tors. theta energy: -41.143 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: 9 ===================================== Write number: 83 Temperature: 0.950000 Total energy: -463.727043 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -463.727043 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -465.249856 (E_RNA) where: Base-Base interactions energy: -310.396 where: short stacking energy: -139.981 Base-Backbone interact. energy: -0.426 local terms energy: -154.426962 where: bonds (distance) C4'-P energy: -25.316 bonds (distance) P-C4' energy: -28.815 flat angles C4'-P-C4' energy: -31.674 flat angles P-C4'-P energy: -23.003 tors. eta vs tors. theta energy: -45.619 Dist. restrs. and SS energy: 1.523 (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: 1 ===================================== Write number: 83 Temperature: 1.000000 Total energy: -452.007523 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -452.007523 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -452.439409 (E_RNA) where: Base-Base interactions energy: -301.549 where: short stacking energy: -134.423 Base-Backbone interact. energy: -0.228 local terms energy: -150.661918 where: bonds (distance) C4'-P energy: -28.560 bonds (distance) P-C4' energy: -30.375 flat angles C4'-P-C4' energy: -32.098 flat angles P-C4'-P energy: -19.958 tors. eta vs tors. theta energy: -39.671 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: 4, replica: 2 ===================================== Write number: 83 Temperature: 1.050000 Total energy: -440.124588 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -440.124588 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -440.498626 (E_RNA) where: Base-Base interactions energy: -306.494 where: short stacking energy: -122.306 Base-Backbone interact. energy: 0.480 local terms energy: -134.485317 where: bonds (distance) C4'-P energy: -26.665 bonds (distance) P-C4' energy: -27.201 flat angles C4'-P-C4' energy: -27.145 flat angles P-C4'-P energy: -16.455 tors. eta vs tors. theta energy: -37.019 Dist. restrs. and SS energy: 0.374 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 83 Temperature: 1.100000 Total energy: -420.954513 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -420.954513 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -421.222485 (E_RNA) where: Base-Base interactions energy: -283.173 where: short stacking energy: -119.149 Base-Backbone interact. energy: 0.923 local terms energy: -138.972273 where: bonds (distance) C4'-P energy: -27.268 bonds (distance) P-C4' energy: -32.350 flat angles C4'-P-C4' energy: -28.029 flat angles P-C4'-P energy: -14.776 tors. eta vs tors. theta energy: -36.549 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: 3 ===================================== Write number: 83 Temperature: 1.150000 Total energy: -424.502156 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -424.502156 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -424.577513 (E_RNA) where: Base-Base interactions energy: -309.801 where: short stacking energy: -126.964 Base-Backbone interact. energy: -0.862 local terms energy: -113.914832 where: bonds (distance) C4'-P energy: -14.399 bonds (distance) P-C4' energy: -18.845 flat angles C4'-P-C4' energy: -25.233 flat angles P-C4'-P energy: -16.129 tors. eta vs tors. theta energy: -39.308 Dist. restrs. and SS energy: 0.075 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 83 Temperature: 1.200000 Total energy: -394.024787 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -394.024787 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -394.187789 (E_RNA) where: Base-Base interactions energy: -268.590 where: short stacking energy: -123.562 Base-Backbone interact. energy: -0.548 local terms energy: -125.049253 where: bonds (distance) C4'-P energy: -22.863 bonds (distance) P-C4' energy: -19.920 flat angles C4'-P-C4' energy: -26.768 flat angles P-C4'-P energy: -17.098 tors. eta vs tors. theta energy: -38.401 Dist. restrs. and SS energy: 0.163 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 83 Temperature: 1.250000 Total energy: -356.046604 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -356.046604 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -356.364802 (E_RNA) where: Base-Base interactions energy: -238.133 where: short stacking energy: -110.497 Base-Backbone interact. energy: 0.455 local terms energy: -118.686788 where: bonds (distance) C4'-P energy: -30.523 bonds (distance) P-C4' energy: -19.726 flat angles C4'-P-C4' energy: -24.782 flat angles P-C4'-P energy: -15.906 tors. eta vs tors. theta energy: -27.750 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: 9, replica: 6 ===================================== Write number: 83 Temperature: 1.300000 Total energy: -358.924031 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -358.924031 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -360.217898 (E_RNA) where: Base-Base interactions energy: -244.197 where: short stacking energy: -105.760 Base-Backbone interact. energy: -0.036 local terms energy: -115.984749 where: bonds (distance) C4'-P energy: -28.456 bonds (distance) P-C4' energy: -15.571 flat angles C4'-P-C4' energy: -25.955 flat angles P-C4'-P energy: -9.347 tors. eta vs tors. theta energy: -36.655 Dist. restrs. and SS energy: 1.294 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 83 Temperature: 1.350000 Total energy: -356.147910 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -356.147910 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -356.246665 (E_RNA) where: Base-Base interactions energy: -246.911 where: short stacking energy: -117.601 Base-Backbone interact. energy: -0.082 local terms energy: -109.253524 where: bonds (distance) C4'-P energy: -18.715 bonds (distance) P-C4' energy: -21.915 flat angles C4'-P-C4' energy: -18.355 flat angles P-C4'-P energy: -13.121 tors. eta vs tors. theta energy: -37.148 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: 7 ===================================== Write number: 84 Temperature: 0.900000 Total energy: -479.768251 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -479.768251 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.825148 (E_RNA) where: Base-Base interactions energy: -332.487 where: short stacking energy: -147.387 Base-Backbone interact. energy: 0.328 local terms energy: -147.665784 where: bonds (distance) C4'-P energy: -27.854 bonds (distance) P-C4' energy: -26.437 flat angles C4'-P-C4' energy: -32.423 flat angles P-C4'-P energy: -22.959 tors. eta vs tors. theta energy: -37.994 Dist. restrs. and SS energy: 0.057 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 84 Temperature: 0.950000 Total energy: -462.140126 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -462.140126 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -463.151978 (E_RNA) where: Base-Base interactions energy: -319.887 where: short stacking energy: -140.603 Base-Backbone interact. energy: -0.886 local terms energy: -142.378949 where: bonds (distance) C4'-P energy: -25.393 bonds (distance) P-C4' energy: -26.301 flat angles C4'-P-C4' energy: -22.360 flat angles P-C4'-P energy: -21.627 tors. eta vs tors. theta energy: -46.699 Dist. restrs. and SS energy: 1.012 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 84 Temperature: 1.000000 Total energy: -459.044808 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -459.044808 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -459.371393 (E_RNA) where: Base-Base interactions energy: -320.518 where: short stacking energy: -128.064 Base-Backbone interact. energy: -0.654 local terms energy: -138.199311 where: bonds (distance) C4'-P energy: -24.193 bonds (distance) P-C4' energy: -28.415 flat angles C4'-P-C4' energy: -25.856 flat angles P-C4'-P energy: -20.219 tors. eta vs tors. theta energy: -39.517 Dist. restrs. and SS energy: 0.327 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 84 Temperature: 1.050000 Total energy: -421.579875 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -421.579875 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -421.649822 (E_RNA) where: Base-Base interactions energy: -292.505 where: short stacking energy: -136.343 Base-Backbone interact. energy: -0.111 local terms energy: -129.034074 where: bonds (distance) C4'-P energy: -22.000 bonds (distance) P-C4' energy: -23.135 flat angles C4'-P-C4' energy: -32.517 flat angles P-C4'-P energy: -11.173 tors. eta vs tors. theta energy: -40.209 Dist. restrs. and SS energy: 0.070 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 84 Temperature: 1.100000 Total energy: -429.138605 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -429.138605 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -429.721448 (E_RNA) where: Base-Base interactions energy: -294.649 where: short stacking energy: -137.784 Base-Backbone interact. energy: -0.338 local terms energy: -134.735087 where: bonds (distance) C4'-P energy: -18.865 bonds (distance) P-C4' energy: -28.829 flat angles C4'-P-C4' energy: -24.124 flat angles P-C4'-P energy: -16.983 tors. eta vs tors. theta energy: -45.934 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: 3 ===================================== Write number: 84 Temperature: 1.150000 Total energy: -414.176169 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -414.176169 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -416.316967 (E_RNA) where: Base-Base interactions energy: -274.172 where: short stacking energy: -121.332 Base-Backbone interact. energy: -0.019 local terms energy: -142.125889 where: bonds (distance) C4'-P energy: -26.459 bonds (distance) P-C4' energy: -25.897 flat angles C4'-P-C4' energy: -32.207 flat angles P-C4'-P energy: -21.159 tors. eta vs tors. theta energy: -36.403 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: 7, replica: 4 ===================================== Write number: 84 Temperature: 1.200000 Total energy: -385.683434 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -385.683434 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -385.821691 (E_RNA) where: Base-Base interactions energy: -276.037 where: short stacking energy: -130.273 Base-Backbone interact. energy: -1.074 local terms energy: -108.710769 where: bonds (distance) C4'-P energy: -20.206 bonds (distance) P-C4' energy: -19.977 flat angles C4'-P-C4' energy: -19.828 flat angles P-C4'-P energy: -12.642 tors. eta vs tors. theta energy: -36.059 Dist. restrs. and SS energy: 0.138 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 84 Temperature: 1.250000 Total energy: -397.577061 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -397.577061 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -398.713639 (E_RNA) where: Base-Base interactions energy: -278.360 where: short stacking energy: -120.440 Base-Backbone interact. energy: -0.082 local terms energy: -120.271584 where: bonds (distance) C4'-P energy: -23.313 bonds (distance) P-C4' energy: -23.943 flat angles C4'-P-C4' energy: -14.256 flat angles P-C4'-P energy: -18.298 tors. eta vs tors. theta energy: -40.462 Dist. restrs. and SS energy: 1.137 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 84 Temperature: 1.300000 Total energy: -361.803886 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -361.803886 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -362.260338 (E_RNA) where: Base-Base interactions energy: -237.425 where: short stacking energy: -104.065 Base-Backbone interact. energy: 0.386 local terms energy: -125.221849 where: bonds (distance) C4'-P energy: -21.980 bonds (distance) P-C4' energy: -28.470 flat angles C4'-P-C4' energy: -26.736 flat angles P-C4'-P energy: -18.199 tors. eta vs tors. theta energy: -29.836 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: 10 ===================================== Write number: 84 Temperature: 1.350000 Total energy: -355.311591 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -355.311591 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -358.098900 (E_RNA) where: Base-Base interactions energy: -234.794 where: short stacking energy: -104.840 Base-Backbone interact. energy: -0.785 local terms energy: -122.519858 where: bonds (distance) C4'-P energy: -22.573 bonds (distance) P-C4' energy: -28.368 flat angles C4'-P-C4' energy: -21.929 flat angles P-C4'-P energy: -20.114 tors. eta vs tors. theta energy: -29.537 Dist. restrs. and SS energy: 2.787 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 85 Temperature: 0.900000 Total energy: -476.974195 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.974195 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.175877 (E_RNA) where: Base-Base interactions energy: -330.312 where: short stacking energy: -144.231 Base-Backbone interact. energy: -0.071 local terms energy: -146.792144 where: bonds (distance) C4'-P energy: -31.285 bonds (distance) P-C4' energy: -27.998 flat angles C4'-P-C4' energy: -26.118 flat angles P-C4'-P energy: -20.876 tors. eta vs tors. theta energy: -40.515 Dist. restrs. and SS energy: 0.202 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 85 Temperature: 0.950000 Total energy: -472.019149 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -472.019149 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -472.074522 (E_RNA) where: Base-Base interactions energy: -321.190 where: short stacking energy: -144.351 Base-Backbone interact. energy: -1.243 local terms energy: -149.641247 where: bonds (distance) C4'-P energy: -29.578 bonds (distance) P-C4' energy: -21.304 flat angles C4'-P-C4' energy: -32.898 flat angles P-C4'-P energy: -22.840 tors. eta vs tors. theta energy: -43.021 Dist. restrs. and SS energy: 0.055 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 85 Temperature: 1.000000 Total energy: -460.959641 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -460.959641 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -462.736410 (E_RNA) where: Base-Base interactions energy: -316.224 where: short stacking energy: -144.888 Base-Backbone interact. energy: -0.003 local terms energy: -146.509491 where: bonds (distance) C4'-P energy: -25.583 bonds (distance) P-C4' energy: -32.677 flat angles C4'-P-C4' energy: -26.870 flat angles P-C4'-P energy: -16.914 tors. eta vs tors. theta energy: -44.465 Dist. restrs. and SS energy: 1.777 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 85 Temperature: 1.050000 Total energy: -438.585488 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -438.585488 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -438.840319 (E_RNA) where: Base-Base interactions energy: -301.749 where: short stacking energy: -139.286 Base-Backbone interact. energy: -0.009 local terms energy: -137.082540 where: bonds (distance) C4'-P energy: -26.939 bonds (distance) P-C4' energy: -26.246 flat angles C4'-P-C4' energy: -27.101 flat angles P-C4'-P energy: -17.705 tors. eta vs tors. theta energy: -39.092 Dist. restrs. and SS energy: 0.255 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 85 Temperature: 1.100000 Total energy: -437.125936 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -437.125936 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -437.342017 (E_RNA) where: Base-Base interactions energy: -301.034 where: short stacking energy: -139.104 Base-Backbone interact. energy: -0.769 local terms energy: -135.538682 where: bonds (distance) C4'-P energy: -20.421 bonds (distance) P-C4' energy: -22.033 flat angles C4'-P-C4' energy: -30.184 flat angles P-C4'-P energy: -22.124 tors. eta vs tors. theta energy: -40.777 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: 3 ===================================== Write number: 85 Temperature: 1.150000 Total energy: -403.762114 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -403.762114 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -404.170147 (E_RNA) where: Base-Base interactions energy: -274.484 where: short stacking energy: -127.609 Base-Backbone interact. energy: -0.103 local terms energy: -129.583538 where: bonds (distance) C4'-P energy: -23.194 bonds (distance) P-C4' energy: -19.298 flat angles C4'-P-C4' energy: -28.546 flat angles P-C4'-P energy: -19.557 tors. eta vs tors. theta energy: -38.989 Dist. restrs. and SS energy: 0.408 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 85 Temperature: 1.200000 Total energy: -397.604920 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -397.604920 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -398.355079 (E_RNA) where: Base-Base interactions energy: -267.707 where: short stacking energy: -120.930 Base-Backbone interact. energy: -0.015 local terms energy: -130.632580 where: bonds (distance) C4'-P energy: -23.214 bonds (distance) P-C4' energy: -21.562 flat angles C4'-P-C4' energy: -24.707 flat angles P-C4'-P energy: -22.421 tors. eta vs tors. theta energy: -38.729 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: 8, replica: 8 ===================================== Write number: 85 Temperature: 1.250000 Total energy: -409.258811 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -409.258811 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -409.874545 (E_RNA) where: Base-Base interactions energy: -287.523 where: short stacking energy: -122.329 Base-Backbone interact. energy: 2.316 local terms energy: -124.667195 where: bonds (distance) C4'-P energy: -19.717 bonds (distance) P-C4' energy: -22.994 flat angles C4'-P-C4' energy: -25.213 flat angles P-C4'-P energy: -19.432 tors. eta vs tors. theta energy: -37.312 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: 9, replica: 6 ===================================== Write number: 85 Temperature: 1.300000 Total energy: -366.379507 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -366.379507 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -366.611991 (E_RNA) where: Base-Base interactions energy: -242.145 where: short stacking energy: -111.072 Base-Backbone interact. energy: -0.355 local terms energy: -124.111726 where: bonds (distance) C4'-P energy: -18.392 bonds (distance) P-C4' energy: -30.352 flat angles C4'-P-C4' energy: -24.522 flat angles P-C4'-P energy: -15.887 tors. eta vs tors. theta energy: -34.958 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: 10 ===================================== Write number: 85 Temperature: 1.350000 Total energy: -345.424504 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -345.424504 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -345.983402 (E_RNA) where: Base-Base interactions energy: -226.366 where: short stacking energy: -98.901 Base-Backbone interact. energy: -0.237 local terms energy: -119.380725 where: bonds (distance) C4'-P energy: -20.097 bonds (distance) P-C4' energy: -30.784 flat angles C4'-P-C4' energy: -28.700 flat angles P-C4'-P energy: -13.675 tors. eta vs tors. theta energy: -26.125 Dist. restrs. and SS energy: 0.559 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 86 Temperature: 0.900000 Total energy: -482.173347 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -482.173347 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.294363 (E_RNA) where: Base-Base interactions energy: -331.032 where: short stacking energy: -143.036 Base-Backbone interact. energy: -0.383 local terms energy: -150.879768 where: bonds (distance) C4'-P energy: -28.932 bonds (distance) P-C4' energy: -26.591 flat angles C4'-P-C4' energy: -32.748 flat angles P-C4'-P energy: -21.948 tors. eta vs tors. theta energy: -40.661 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: 1 ===================================== Write number: 86 Temperature: 0.950000 Total energy: -464.268581 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -464.268581 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -464.347928 (E_RNA) where: Base-Base interactions energy: -324.142 where: short stacking energy: -145.138 Base-Backbone interact. energy: -0.214 local terms energy: -139.991773 where: bonds (distance) C4'-P energy: -26.774 bonds (distance) P-C4' energy: -24.798 flat angles C4'-P-C4' energy: -27.945 flat angles P-C4'-P energy: -19.493 tors. eta vs tors. theta energy: -40.981 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: 86 Temperature: 1.000000 Total energy: -441.018382 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -441.018382 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -441.110521 (E_RNA) where: Base-Base interactions energy: -301.853 where: short stacking energy: -135.795 Base-Backbone interact. energy: -0.090 local terms energy: -139.167793 where: bonds (distance) C4'-P energy: -29.779 bonds (distance) P-C4' energy: -23.865 flat angles C4'-P-C4' energy: -31.585 flat angles P-C4'-P energy: -15.541 tors. eta vs tors. theta energy: -38.398 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: 9 ===================================== Write number: 86 Temperature: 1.050000 Total energy: -466.375494 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -466.375494 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -468.575105 (E_RNA) where: Base-Base interactions energy: -318.433 where: short stacking energy: -148.458 Base-Backbone interact. energy: -0.015 local terms energy: -150.127377 where: bonds (distance) C4'-P energy: -25.334 bonds (distance) P-C4' energy: -30.575 flat angles C4'-P-C4' energy: -31.799 flat angles P-C4'-P energy: -18.604 tors. eta vs tors. theta energy: -43.816 Dist. restrs. and SS energy: 2.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 86 Temperature: 1.100000 Total energy: -431.733260 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -431.733260 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -431.798452 (E_RNA) where: Base-Base interactions energy: -288.390 where: short stacking energy: -142.740 Base-Backbone interact. energy: -0.225 local terms energy: -143.183405 where: bonds (distance) C4'-P energy: -30.171 bonds (distance) P-C4' energy: -19.762 flat angles C4'-P-C4' energy: -31.067 flat angles P-C4'-P energy: -21.037 tors. eta vs tors. theta energy: -41.147 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: 5 ===================================== Write number: 86 Temperature: 1.150000 Total energy: -423.527953 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -423.527953 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -423.933099 (E_RNA) where: Base-Base interactions energy: -296.460 where: short stacking energy: -127.743 Base-Backbone interact. energy: -1.310 local terms energy: -126.162882 where: bonds (distance) C4'-P energy: -21.874 bonds (distance) P-C4' energy: -20.611 flat angles C4'-P-C4' energy: -24.770 flat angles P-C4'-P energy: -22.170 tors. eta vs tors. theta energy: -36.737 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: 7, replica: 8 ===================================== Write number: 86 Temperature: 1.200000 Total energy: -408.347219 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -408.347219 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -408.707259 (E_RNA) where: Base-Base interactions energy: -281.029 where: short stacking energy: -138.279 Base-Backbone interact. energy: -0.088 local terms energy: -127.589854 where: bonds (distance) C4'-P energy: -20.421 bonds (distance) P-C4' energy: -27.690 flat angles C4'-P-C4' energy: -27.138 flat angles P-C4'-P energy: -11.433 tors. eta vs tors. theta energy: -40.908 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: 4 ===================================== Write number: 86 Temperature: 1.250000 Total energy: -377.201620 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -377.201620 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -377.734774 (E_RNA) where: Base-Base interactions energy: -255.496 where: short stacking energy: -117.265 Base-Backbone interact. energy: 0.110 local terms energy: -122.348315 where: bonds (distance) C4'-P energy: -22.545 bonds (distance) P-C4' energy: -18.812 flat angles C4'-P-C4' energy: -26.246 flat angles P-C4'-P energy: -16.316 tors. eta vs tors. theta energy: -38.430 Dist. restrs. and SS energy: 0.533 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 86 Temperature: 1.300000 Total energy: -346.965321 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -346.965321 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -347.877874 (E_RNA) where: Base-Base interactions energy: -219.026 where: short stacking energy: -109.931 Base-Backbone interact. energy: -0.727 local terms energy: -128.124777 where: bonds (distance) C4'-P energy: -22.623 bonds (distance) P-C4' energy: -22.579 flat angles C4'-P-C4' energy: -25.653 flat angles P-C4'-P energy: -23.299 tors. eta vs tors. theta energy: -33.970 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: 6 ===================================== Write number: 86 Temperature: 1.350000 Total energy: -355.200142 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -355.200142 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -356.170441 (E_RNA) where: Base-Base interactions energy: -246.715 where: short stacking energy: -121.330 Base-Backbone interact. energy: -0.061 local terms energy: -109.394399 where: bonds (distance) C4'-P energy: -17.468 bonds (distance) P-C4' energy: -14.721 flat angles C4'-P-C4' energy: -22.493 flat angles P-C4'-P energy: -21.901 tors. eta vs tors. theta energy: -32.811 Dist. restrs. and SS energy: 0.970 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 87 Temperature: 0.900000 Total energy: -484.193667 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.193667 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.303407 (E_RNA) where: Base-Base interactions energy: -335.189 where: short stacking energy: -149.583 Base-Backbone interact. energy: -0.359 local terms energy: -148.756317 where: bonds (distance) C4'-P energy: -26.008 bonds (distance) P-C4' energy: -29.011 flat angles C4'-P-C4' energy: -28.233 flat angles P-C4'-P energy: -23.368 tors. eta vs tors. theta energy: -42.136 Dist. restrs. and SS energy: 0.110 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 87 Temperature: 0.950000 Total energy: -460.556975 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -460.556975 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -461.172680 (E_RNA) where: Base-Base interactions energy: -317.499 where: short stacking energy: -132.877 Base-Backbone interact. energy: -0.651 local terms energy: -143.022295 where: bonds (distance) C4'-P energy: -27.296 bonds (distance) P-C4' energy: -30.072 flat angles C4'-P-C4' energy: -29.246 flat angles P-C4'-P energy: -16.899 tors. eta vs tors. theta energy: -39.510 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: 3, replica: 2 ===================================== Write number: 87 Temperature: 1.000000 Total energy: -447.123679 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -447.123679 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -447.388470 (E_RNA) where: Base-Base interactions energy: -296.902 where: short stacking energy: -136.132 Base-Backbone interact. energy: -0.473 local terms energy: -150.013396 where: bonds (distance) C4'-P energy: -29.430 bonds (distance) P-C4' energy: -26.836 flat angles C4'-P-C4' energy: -27.377 flat angles P-C4'-P energy: -23.789 tors. eta vs tors. theta energy: -42.581 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: 4, replica: 9 ===================================== Write number: 87 Temperature: 1.050000 Total energy: -452.703730 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -452.703730 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -454.343771 (E_RNA) where: Base-Base interactions energy: -316.709 where: short stacking energy: -141.023 Base-Backbone interact. energy: -0.063 local terms energy: -137.572021 where: bonds (distance) C4'-P energy: -23.604 bonds (distance) P-C4' energy: -17.461 flat angles C4'-P-C4' energy: -31.154 flat angles P-C4'-P energy: -21.989 tors. eta vs tors. theta energy: -43.365 Dist. restrs. and SS energy: 1.640 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 87 Temperature: 1.100000 Total energy: -440.591518 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -440.591518 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -440.619337 (E_RNA) where: Base-Base interactions energy: -290.921 where: short stacking energy: -131.285 Base-Backbone interact. energy: -0.858 local terms energy: -148.840324 where: bonds (distance) C4'-P energy: -27.081 bonds (distance) P-C4' energy: -25.817 flat angles C4'-P-C4' energy: -31.399 flat angles P-C4'-P energy: -21.613 tors. eta vs tors. theta energy: -42.930 Dist. restrs. and SS energy: 0.028 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 87 Temperature: 1.150000 Total energy: -412.267623 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -412.267623 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -412.429052 (E_RNA) where: Base-Base interactions energy: -276.145 where: short stacking energy: -131.086 Base-Backbone interact. energy: -0.100 local terms energy: -136.183455 where: bonds (distance) C4'-P energy: -20.979 bonds (distance) P-C4' energy: -19.909 flat angles C4'-P-C4' energy: -31.556 flat angles P-C4'-P energy: -22.468 tors. eta vs tors. theta energy: -41.272 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: 5 ===================================== Write number: 87 Temperature: 1.200000 Total energy: -425.597073 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -425.597073 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -426.755318 (E_RNA) where: Base-Base interactions energy: -281.994 where: short stacking energy: -133.123 Base-Backbone interact. energy: -1.163 local terms energy: -143.598300 where: bonds (distance) C4'-P energy: -28.642 bonds (distance) P-C4' energy: -27.262 flat angles C4'-P-C4' energy: -28.226 flat angles P-C4'-P energy: -16.538 tors. eta vs tors. theta energy: -42.931 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: 10 ===================================== Write number: 87 Temperature: 1.250000 Total energy: -372.768155 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -372.768155 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -372.970571 (E_RNA) where: Base-Base interactions energy: -250.070 where: short stacking energy: -107.459 Base-Backbone interact. energy: -0.413 local terms energy: -122.486698 where: bonds (distance) C4'-P energy: -23.588 bonds (distance) P-C4' energy: -22.007 flat angles C4'-P-C4' energy: -31.013 flat angles P-C4'-P energy: -17.296 tors. eta vs tors. theta energy: -28.583 Dist. restrs. and SS energy: 0.202 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 87 Temperature: 1.300000 Total energy: -356.518223 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -356.518223 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -356.988582 (E_RNA) where: Base-Base interactions energy: -237.390 where: short stacking energy: -113.602 Base-Backbone interact. energy: -0.166 local terms energy: -119.432615 where: bonds (distance) C4'-P energy: -20.301 bonds (distance) P-C4' energy: -18.466 flat angles C4'-P-C4' energy: -27.459 flat angles P-C4'-P energy: -19.549 tors. eta vs tors. theta energy: -33.659 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: 10, replica: 6 ===================================== Write number: 87 Temperature: 1.350000 Total energy: -349.351513 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -349.351513 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -349.856537 (E_RNA) where: Base-Base interactions energy: -232.528 where: short stacking energy: -107.098 Base-Backbone interact. energy: -0.296 local terms energy: -117.032606 where: bonds (distance) C4'-P energy: -26.399 bonds (distance) P-C4' energy: -23.822 flat angles C4'-P-C4' energy: -22.427 flat angles P-C4'-P energy: -16.623 tors. eta vs tors. theta energy: -27.762 Dist. restrs. and SS energy: 0.505 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 88 Temperature: 0.900000 Total energy: -462.967287 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -462.967287 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -463.134823 (E_RNA) where: Base-Base interactions energy: -312.898 where: short stacking energy: -142.773 Base-Backbone interact. energy: -0.061 local terms energy: -150.175341 where: bonds (distance) C4'-P energy: -30.509 bonds (distance) P-C4' energy: -29.165 flat angles C4'-P-C4' energy: -25.757 flat angles P-C4'-P energy: -22.084 tors. eta vs tors. theta energy: -42.660 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: 88 Temperature: 0.950000 Total energy: -465.005835 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -465.005835 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -465.234822 (E_RNA) where: Base-Base interactions energy: -322.246 where: short stacking energy: -134.728 Base-Backbone interact. energy: -0.910 local terms energy: -142.078543 where: bonds (distance) C4'-P energy: -22.531 bonds (distance) P-C4' energy: -25.746 flat angles C4'-P-C4' energy: -30.126 flat angles P-C4'-P energy: -22.260 tors. eta vs tors. theta energy: -41.415 Dist. restrs. and SS energy: 0.229 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 88 Temperature: 1.000000 Total energy: -451.308732 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -451.308732 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -451.445557 (E_RNA) where: Base-Base interactions energy: -298.423 where: short stacking energy: -143.853 Base-Backbone interact. energy: -0.216 local terms energy: -152.805916 where: bonds (distance) C4'-P energy: -29.185 bonds (distance) P-C4' energy: -26.936 flat angles C4'-P-C4' energy: -30.745 flat angles P-C4'-P energy: -19.929 tors. eta vs tors. theta energy: -46.012 Dist. restrs. and SS energy: 0.137 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 88 Temperature: 1.050000 Total energy: -441.503724 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -441.503724 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -442.979239 (E_RNA) where: Base-Base interactions energy: -306.715 where: short stacking energy: -138.495 Base-Backbone interact. energy: -0.053 local terms energy: -136.210719 where: bonds (distance) C4'-P energy: -23.147 bonds (distance) P-C4' energy: -23.694 flat angles C4'-P-C4' energy: -30.898 flat angles P-C4'-P energy: -14.597 tors. eta vs tors. theta energy: -43.874 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: 5, replica: 8 ===================================== Write number: 88 Temperature: 1.100000 Total energy: -427.796083 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -427.796083 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -428.517664 (E_RNA) where: Base-Base interactions energy: -305.341 where: short stacking energy: -133.609 Base-Backbone interact. energy: -0.085 local terms energy: -123.091471 where: bonds (distance) C4'-P energy: -21.049 bonds (distance) P-C4' energy: -21.184 flat angles C4'-P-C4' energy: -24.272 flat angles P-C4'-P energy: -16.372 tors. eta vs tors. theta energy: -40.213 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: 6, replica: 3 ===================================== Write number: 88 Temperature: 1.150000 Total energy: -430.281368 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -430.281368 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -430.462599 (E_RNA) where: Base-Base interactions energy: -285.783 where: short stacking energy: -134.779 Base-Backbone interact. energy: -0.685 local terms energy: -143.994384 where: bonds (distance) C4'-P energy: -30.056 bonds (distance) P-C4' energy: -26.705 flat angles C4'-P-C4' energy: -27.171 flat angles P-C4'-P energy: -17.413 tors. eta vs tors. theta energy: -42.650 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: 5 ===================================== Write number: 88 Temperature: 1.200000 Total energy: -374.682619 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -374.682619 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -376.286087 (E_RNA) where: Base-Base interactions energy: -256.110 where: short stacking energy: -113.706 Base-Backbone interact. energy: -0.070 local terms energy: -120.106788 where: bonds (distance) C4'-P energy: -16.699 bonds (distance) P-C4' energy: -25.901 flat angles C4'-P-C4' energy: -27.330 flat angles P-C4'-P energy: -19.652 tors. eta vs tors. theta energy: -30.524 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: 8, replica: 10 ===================================== Write number: 88 Temperature: 1.250000 Total energy: -399.167221 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -399.167221 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -399.281196 (E_RNA) where: Base-Base interactions energy: -276.347 where: short stacking energy: -127.555 Base-Backbone interact. energy: -0.038 local terms energy: -122.896196 where: bonds (distance) C4'-P energy: -18.070 bonds (distance) P-C4' energy: -22.749 flat angles C4'-P-C4' energy: -22.296 flat angles P-C4'-P energy: -21.888 tors. eta vs tors. theta energy: -37.894 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: 6 ===================================== Write number: 88 Temperature: 1.300000 Total energy: -367.490321 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -367.490321 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -369.575498 (E_RNA) where: Base-Base interactions energy: -252.202 where: short stacking energy: -108.842 Base-Backbone interact. energy: 0.194 local terms energy: -117.567165 where: bonds (distance) C4'-P energy: -25.942 bonds (distance) P-C4' energy: -24.314 flat angles C4'-P-C4' energy: -28.900 flat angles P-C4'-P energy: -15.489 tors. eta vs tors. theta energy: -22.923 Dist. restrs. and SS energy: 2.085 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 88 Temperature: 1.350000 Total energy: -351.168676 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -351.168676 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -351.592250 (E_RNA) where: Base-Base interactions energy: -235.318 where: short stacking energy: -110.214 Base-Backbone interact. energy: 0.021 local terms energy: -116.295731 where: bonds (distance) C4'-P energy: -18.297 bonds (distance) P-C4' energy: -27.476 flat angles C4'-P-C4' energy: -24.040 flat angles P-C4'-P energy: -17.626 tors. eta vs tors. theta energy: -28.857 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: 1 ===================================== Write number: 89 Temperature: 0.900000 Total energy: -467.303212 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -467.303212 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -467.533696 (E_RNA) where: Base-Base interactions energy: -320.183 where: short stacking energy: -138.244 Base-Backbone interact. energy: -0.454 local terms energy: -146.896499 where: bonds (distance) C4'-P energy: -24.729 bonds (distance) P-C4' energy: -22.077 flat angles C4'-P-C4' energy: -32.065 flat angles P-C4'-P energy: -23.110 tors. eta vs tors. theta energy: -44.915 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: 7 ===================================== Write number: 89 Temperature: 0.950000 Total energy: -470.448833 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -470.448833 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -470.526517 (E_RNA) where: Base-Base interactions energy: -331.604 where: short stacking energy: -143.736 Base-Backbone interact. energy: -0.106 local terms energy: -138.816009 where: bonds (distance) C4'-P energy: -24.797 bonds (distance) P-C4' energy: -23.215 flat angles C4'-P-C4' energy: -29.442 flat angles P-C4'-P energy: -21.527 tors. eta vs tors. theta energy: -39.835 Dist. restrs. and SS energy: 0.078 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 89 Temperature: 1.000000 Total energy: -452.396430 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -452.396430 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -452.451866 (E_RNA) where: Base-Base interactions energy: -311.345 where: short stacking energy: -150.586 Base-Backbone interact. energy: -0.002 local terms energy: -141.105569 where: bonds (distance) C4'-P energy: -22.785 bonds (distance) P-C4' energy: -22.804 flat angles C4'-P-C4' energy: -29.283 flat angles P-C4'-P energy: -22.596 tors. eta vs tors. theta energy: -43.638 Dist. restrs. and SS energy: 0.055 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 89 Temperature: 1.050000 Total energy: -438.378597 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -438.378597 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -438.776080 (E_RNA) where: Base-Base interactions energy: -305.884 where: short stacking energy: -146.693 Base-Backbone interact. energy: 2.117 local terms energy: -135.009519 where: bonds (distance) C4'-P energy: -27.324 bonds (distance) P-C4' energy: -11.989 flat angles C4'-P-C4' energy: -29.435 flat angles P-C4'-P energy: -22.336 tors. eta vs tors. theta energy: -43.926 Dist. restrs. and SS energy: 0.397 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 89 Temperature: 1.100000 Total energy: -446.326531 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -446.326531 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -448.839350 (E_RNA) where: Base-Base interactions energy: -300.510 where: short stacking energy: -140.669 Base-Backbone interact. energy: -1.363 local terms energy: -146.965869 where: bonds (distance) C4'-P energy: -23.547 bonds (distance) P-C4' energy: -25.083 flat angles C4'-P-C4' energy: -29.378 flat angles P-C4'-P energy: -23.688 tors. eta vs tors. theta energy: -45.269 Dist. restrs. and SS energy: 2.513 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 89 Temperature: 1.150000 Total energy: -435.724932 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -435.724932 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -436.130479 (E_RNA) where: Base-Base interactions energy: -294.238 where: short stacking energy: -136.009 Base-Backbone interact. energy: -0.052 local terms energy: -141.839982 where: bonds (distance) C4'-P energy: -28.987 bonds (distance) P-C4' energy: -23.058 flat angles C4'-P-C4' energy: -24.848 flat angles P-C4'-P energy: -21.953 tors. eta vs tors. theta energy: -42.995 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: 7, replica: 5 ===================================== Write number: 89 Temperature: 1.200000 Total energy: -372.526686 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -372.526686 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -372.772689 (E_RNA) where: Base-Base interactions energy: -255.918 where: short stacking energy: -117.827 Base-Backbone interact. energy: -0.146 local terms energy: -116.708103 where: bonds (distance) C4'-P energy: -24.838 bonds (distance) P-C4' energy: -14.691 flat angles C4'-P-C4' energy: -26.342 flat angles P-C4'-P energy: -16.597 tors. eta vs tors. theta energy: -34.240 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: 6 ===================================== Write number: 89 Temperature: 1.250000 Total energy: -414.495453 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -414.495453 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -416.654784 (E_RNA) where: Base-Base interactions energy: -275.164 where: short stacking energy: -128.673 Base-Backbone interact. energy: -0.006 local terms energy: -141.484596 where: bonds (distance) C4'-P energy: -24.969 bonds (distance) P-C4' energy: -23.164 flat angles C4'-P-C4' energy: -26.683 flat angles P-C4'-P energy: -21.642 tors. eta vs tors. theta energy: -45.027 Dist. restrs. and SS energy: 2.159 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 89 Temperature: 1.300000 Total energy: -374.644676 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -374.644676 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -375.369940 (E_RNA) where: Base-Base interactions energy: -258.451 where: short stacking energy: -113.765 Base-Backbone interact. energy: -1.140 local terms energy: -115.779387 where: bonds (distance) C4'-P energy: -21.898 bonds (distance) P-C4' energy: -24.112 flat angles C4'-P-C4' energy: -20.996 flat angles P-C4'-P energy: -16.196 tors. eta vs tors. theta energy: -32.577 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: 10, replica: 4 ===================================== Write number: 89 Temperature: 1.350000 Total energy: -345.143970 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -345.143970 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -345.502559 (E_RNA) where: Base-Base interactions energy: -234.746 where: short stacking energy: -102.009 Base-Backbone interact. energy: -0.795 local terms energy: -109.961678 where: bonds (distance) C4'-P energy: -23.866 bonds (distance) P-C4' energy: -21.449 flat angles C4'-P-C4' energy: -25.151 flat angles P-C4'-P energy: -7.996 tors. eta vs tors. theta energy: -31.499 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: 7 ===================================== Write number: 90 Temperature: 0.900000 Total energy: -469.134777 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -469.134777 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -469.184416 (E_RNA) where: Base-Base interactions energy: -320.194 where: short stacking energy: -134.858 Base-Backbone interact. energy: -1.237 local terms energy: -147.752634 where: bonds (distance) C4'-P energy: -32.908 bonds (distance) P-C4' energy: -27.443 flat angles C4'-P-C4' energy: -28.950 flat angles P-C4'-P energy: -19.508 tors. eta vs tors. theta energy: -38.943 Dist. restrs. and SS energy: 0.050 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 90 Temperature: 0.950000 Total energy: -454.335419 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -454.335419 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -454.472600 (E_RNA) where: Base-Base interactions energy: -309.897 where: short stacking energy: -137.340 Base-Backbone interact. energy: -0.357 local terms energy: -144.218365 where: bonds (distance) C4'-P energy: -23.968 bonds (distance) P-C4' energy: -32.056 flat angles C4'-P-C4' energy: -28.955 flat angles P-C4'-P energy: -17.189 tors. eta vs tors. theta energy: -42.051 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: 90 Temperature: 1.000000 Total energy: -464.365472 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -464.365472 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -464.619594 (E_RNA) where: Base-Base interactions energy: -309.204 where: short stacking energy: -146.399 Base-Backbone interact. energy: -0.240 local terms energy: -155.176137 where: bonds (distance) C4'-P energy: -28.615 bonds (distance) P-C4' energy: -31.553 flat angles C4'-P-C4' energy: -29.290 flat angles P-C4'-P energy: -19.787 tors. eta vs tors. theta energy: -45.932 Dist. restrs. and SS energy: 0.254 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 90 Temperature: 1.050000 Total energy: -452.267818 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -452.267818 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -452.661290 (E_RNA) where: Base-Base interactions energy: -298.437 where: short stacking energy: -146.948 Base-Backbone interact. energy: -0.187 local terms energy: -154.037354 where: bonds (distance) C4'-P energy: -22.753 bonds (distance) P-C4' energy: -29.452 flat angles C4'-P-C4' energy: -30.808 flat angles P-C4'-P energy: -25.902 tors. eta vs tors. theta energy: -45.122 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: 5, replica: 3 ===================================== Write number: 90 Temperature: 1.100000 Total energy: -433.125249 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -433.125249 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -434.986621 (E_RNA) where: Base-Base interactions energy: -298.314 where: short stacking energy: -128.035 Base-Backbone interact. energy: -0.114 local terms energy: -136.559219 where: bonds (distance) C4'-P energy: -24.149 bonds (distance) P-C4' energy: -27.998 flat angles C4'-P-C4' energy: -25.150 flat angles P-C4'-P energy: -20.642 tors. eta vs tors. theta energy: -38.620 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: 6, replica: 9 ===================================== Write number: 90 Temperature: 1.150000 Total energy: -425.400537 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -425.400537 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -426.587928 (E_RNA) where: Base-Base interactions energy: -288.232 where: short stacking energy: -134.028 Base-Backbone interact. energy: -0.003 local terms energy: -138.352650 where: bonds (distance) C4'-P energy: -24.725 bonds (distance) P-C4' energy: -27.598 flat angles C4'-P-C4' energy: -25.724 flat angles P-C4'-P energy: -20.117 tors. eta vs tors. theta energy: -40.189 Dist. restrs. and SS energy: 1.187 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 90 Temperature: 1.200000 Total energy: -408.662179 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -408.662179 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -409.707704 (E_RNA) where: Base-Base interactions energy: -285.611 where: short stacking energy: -123.979 Base-Backbone interact. energy: -0.387 local terms energy: -123.710244 where: bonds (distance) C4'-P energy: -19.712 bonds (distance) P-C4' energy: -24.281 flat angles C4'-P-C4' energy: -25.734 flat angles P-C4'-P energy: -18.078 tors. eta vs tors. theta energy: -35.905 Dist. restrs. and SS energy: 1.046 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 90 Temperature: 1.250000 Total energy: -376.367897 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -376.367897 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -377.022681 (E_RNA) where: Base-Base interactions energy: -247.912 where: short stacking energy: -109.112 Base-Backbone interact. energy: -0.524 local terms energy: -128.586657 where: bonds (distance) C4'-P energy: -24.072 bonds (distance) P-C4' energy: -24.571 flat angles C4'-P-C4' energy: -25.825 flat angles P-C4'-P energy: -17.834 tors. eta vs tors. theta energy: -36.285 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: 9, replica: 10 ===================================== Write number: 90 Temperature: 1.300000 Total energy: -370.525549 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -370.525549 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -372.009256 (E_RNA) where: Base-Base interactions energy: -253.798 where: short stacking energy: -101.161 Base-Backbone interact. energy: -0.855 local terms energy: -117.355622 where: bonds (distance) C4'-P energy: -20.726 bonds (distance) P-C4' energy: -17.618 flat angles C4'-P-C4' energy: -23.678 flat angles P-C4'-P energy: -21.131 tors. eta vs tors. theta energy: -34.202 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: 10, replica: 4 ===================================== Write number: 90 Temperature: 1.350000 Total energy: -340.785626 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -340.785626 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -344.584357 (E_RNA) where: Base-Base interactions energy: -227.161 where: short stacking energy: -104.598 Base-Backbone interact. energy: -0.269 local terms energy: -117.154288 where: bonds (distance) C4'-P energy: -25.577 bonds (distance) P-C4' energy: -26.578 flat angles C4'-P-C4' energy: -19.732 flat angles P-C4'-P energy: -15.783 tors. eta vs tors. theta energy: -29.485 Dist. restrs. and SS energy: 3.799 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 91 Temperature: 0.900000 Total energy: -488.984031 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.984031 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.304229 (E_RNA) where: Base-Base interactions energy: -338.404 where: short stacking energy: -146.117 Base-Backbone interact. energy: -0.080 local terms energy: -150.820768 where: bonds (distance) C4'-P energy: -32.560 bonds (distance) P-C4' energy: -28.757 flat angles C4'-P-C4' energy: -32.231 flat angles P-C4'-P energy: -16.230 tors. eta vs tors. theta energy: -41.042 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: 8 ===================================== Write number: 91 Temperature: 0.950000 Total energy: -465.990561 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -465.990561 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -466.097452 (E_RNA) where: Base-Base interactions energy: -322.231 where: short stacking energy: -148.592 Base-Backbone interact. energy: -0.278 local terms energy: -143.587902 where: bonds (distance) C4'-P energy: -23.531 bonds (distance) P-C4' energy: -27.787 flat angles C4'-P-C4' energy: -28.487 flat angles P-C4'-P energy: -21.894 tors. eta vs tors. theta energy: -41.889 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: 1 ===================================== Write number: 91 Temperature: 1.000000 Total energy: -448.050129 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -448.050129 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -448.470323 (E_RNA) where: Base-Base interactions energy: -299.693 where: short stacking energy: -137.968 Base-Backbone interact. energy: -0.083 local terms energy: -148.694200 where: bonds (distance) C4'-P energy: -26.911 bonds (distance) P-C4' energy: -29.556 flat angles C4'-P-C4' energy: -26.272 flat angles P-C4'-P energy: -21.717 tors. eta vs tors. theta energy: -44.239 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: 4, replica: 2 ===================================== Write number: 91 Temperature: 1.050000 Total energy: -451.398008 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -451.398008 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -451.586459 (E_RNA) where: Base-Base interactions energy: -306.930 where: short stacking energy: -146.627 Base-Backbone interact. energy: -0.000 local terms energy: -144.656240 where: bonds (distance) C4'-P energy: -27.552 bonds (distance) P-C4' energy: -32.500 flat angles C4'-P-C4' energy: -27.569 flat angles P-C4'-P energy: -16.871 tors. eta vs tors. theta energy: -40.164 Dist. restrs. and SS energy: 0.188 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 91 Temperature: 1.100000 Total energy: -420.301211 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -420.301211 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -420.668758 (E_RNA) where: Base-Base interactions energy: -292.160 where: short stacking energy: -129.142 Base-Backbone interact. energy: -0.339 local terms energy: -128.169121 where: bonds (distance) C4'-P energy: -21.031 bonds (distance) P-C4' energy: -28.146 flat angles C4'-P-C4' energy: -27.900 flat angles P-C4'-P energy: -13.494 tors. eta vs tors. theta energy: -37.598 Dist. restrs. and SS energy: 0.368 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 91 Temperature: 1.150000 Total energy: -433.736550 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -433.736550 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -436.119826 (E_RNA) where: Base-Base interactions energy: -301.678 where: short stacking energy: -140.741 Base-Backbone interact. energy: -0.017 local terms energy: -134.425346 where: bonds (distance) C4'-P energy: -17.995 bonds (distance) P-C4' energy: -22.935 flat angles C4'-P-C4' energy: -29.910 flat angles P-C4'-P energy: -18.035 tors. eta vs tors. theta energy: -45.551 Dist. restrs. and SS energy: 2.383 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 91 Temperature: 1.200000 Total energy: -409.703082 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -409.703082 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -410.256685 (E_RNA) where: Base-Base interactions energy: -276.450 where: short stacking energy: -122.889 Base-Backbone interact. energy: 0.458 local terms energy: -134.264779 where: bonds (distance) C4'-P energy: -23.599 bonds (distance) P-C4' energy: -26.379 flat angles C4'-P-C4' energy: -26.285 flat angles P-C4'-P energy: -17.460 tors. eta vs tors. theta energy: -40.542 Dist. restrs. and SS energy: 0.554 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 91 Temperature: 1.250000 Total energy: -376.338673 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -376.338673 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -377.234262 (E_RNA) where: Base-Base interactions energy: -262.757 where: short stacking energy: -107.004 Base-Backbone interact. energy: -0.266 local terms energy: -114.211854 where: bonds (distance) C4'-P energy: -22.046 bonds (distance) P-C4' energy: -20.554 flat angles C4'-P-C4' energy: -29.277 flat angles P-C4'-P energy: -13.002 tors. eta vs tors. theta energy: -29.334 Dist. restrs. and SS energy: 0.896 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 91 Temperature: 1.300000 Total energy: -391.110640 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -391.110640 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -392.122417 (E_RNA) where: Base-Base interactions energy: -257.192 where: short stacking energy: -125.438 Base-Backbone interact. energy: -0.199 local terms energy: -134.731828 where: bonds (distance) C4'-P energy: -23.592 bonds (distance) P-C4' energy: -26.401 flat angles C4'-P-C4' energy: -27.374 flat angles P-C4'-P energy: -15.519 tors. eta vs tors. theta energy: -41.846 Dist. restrs. and SS energy: 1.012 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 91 Temperature: 1.350000 Total energy: -345.000065 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -345.000065 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -345.456499 (E_RNA) where: Base-Base interactions energy: -231.322 where: short stacking energy: -103.573 Base-Backbone interact. energy: -0.319 local terms energy: -113.815737 where: bonds (distance) C4'-P energy: -17.163 bonds (distance) P-C4' energy: -22.528 flat angles C4'-P-C4' energy: -25.509 flat angles P-C4'-P energy: -15.607 tors. eta vs tors. theta energy: -33.009 Dist. restrs. and SS energy: 0.456 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 92 Temperature: 0.900000 Total energy: -469.835873 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -469.835873 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -470.037008 (E_RNA) where: Base-Base interactions energy: -322.983 where: short stacking energy: -141.895 Base-Backbone interact. energy: -0.076 local terms energy: -146.978612 where: bonds (distance) C4'-P energy: -22.651 bonds (distance) P-C4' energy: -28.307 flat angles C4'-P-C4' energy: -33.998 flat angles P-C4'-P energy: -17.768 tors. eta vs tors. theta energy: -44.254 Dist. restrs. and SS energy: 0.201 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 92 Temperature: 0.950000 Total energy: -469.555826 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -469.555826 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -469.624141 (E_RNA) where: Base-Base interactions energy: -327.915 where: short stacking energy: -142.064 Base-Backbone interact. energy: -0.435 local terms energy: -141.273904 where: bonds (distance) C4'-P energy: -22.603 bonds (distance) P-C4' energy: -29.936 flat angles C4'-P-C4' energy: -30.933 flat angles P-C4'-P energy: -19.575 tors. eta vs tors. theta energy: -38.227 Dist. restrs. and SS energy: 0.068 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 92 Temperature: 1.000000 Total energy: -445.603085 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -445.603085 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -445.647585 (E_RNA) where: Base-Base interactions energy: -295.621 where: short stacking energy: -143.306 Base-Backbone interact. energy: -0.009 local terms energy: -150.018065 where: bonds (distance) C4'-P energy: -25.572 bonds (distance) P-C4' energy: -27.532 flat angles C4'-P-C4' energy: -28.852 flat angles P-C4'-P energy: -22.995 tors. eta vs tors. theta energy: -45.067 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: 1 ===================================== Write number: 92 Temperature: 1.050000 Total energy: -447.265891 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -447.265891 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -447.585566 (E_RNA) where: Base-Base interactions energy: -304.860 where: short stacking energy: -142.174 Base-Backbone interact. energy: -0.008 local terms energy: -142.717524 where: bonds (distance) C4'-P energy: -23.284 bonds (distance) P-C4' energy: -25.652 flat angles C4'-P-C4' energy: -30.221 flat angles P-C4'-P energy: -20.159 tors. eta vs tors. theta energy: -43.402 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: 3 ===================================== Write number: 92 Temperature: 1.100000 Total energy: -438.260186 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -438.260186 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -438.293883 (E_RNA) where: Base-Base interactions energy: -301.907 where: short stacking energy: -124.481 Base-Backbone interact. energy: -0.740 local terms energy: -135.647370 where: bonds (distance) C4'-P energy: -21.105 bonds (distance) P-C4' energy: -28.836 flat angles C4'-P-C4' energy: -31.798 flat angles P-C4'-P energy: -17.426 tors. eta vs tors. theta energy: -36.482 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: 9 ===================================== Write number: 92 Temperature: 1.150000 Total energy: -409.151664 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -409.151664 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -409.437087 (E_RNA) where: Base-Base interactions energy: -273.341 where: short stacking energy: -115.743 Base-Backbone interact. energy: -0.346 local terms energy: -135.750463 where: bonds (distance) C4'-P energy: -24.905 bonds (distance) P-C4' energy: -25.096 flat angles C4'-P-C4' energy: -31.212 flat angles P-C4'-P energy: -19.297 tors. eta vs tors. theta energy: -35.241 Dist. restrs. and SS energy: 0.285 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 92 Temperature: 1.200000 Total energy: -429.637856 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -429.637856 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -429.954660 (E_RNA) where: Base-Base interactions energy: -297.310 where: short stacking energy: -130.367 Base-Backbone interact. energy: -0.946 local terms energy: -131.697926 where: bonds (distance) C4'-P energy: -21.210 bonds (distance) P-C4' energy: -22.311 flat angles C4'-P-C4' energy: -28.521 flat angles P-C4'-P energy: -22.843 tors. eta vs tors. theta energy: -36.812 Dist. restrs. and SS energy: 0.317 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 92 Temperature: 1.250000 Total energy: -411.754019 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -411.754019 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -411.902156 (E_RNA) where: Base-Base interactions energy: -279.894 where: short stacking energy: -124.547 Base-Backbone interact. energy: -0.038 local terms energy: -131.969431 where: bonds (distance) C4'-P energy: -23.778 bonds (distance) P-C4' energy: -26.080 flat angles C4'-P-C4' energy: -22.645 flat angles P-C4'-P energy: -19.667 tors. eta vs tors. theta energy: -39.800 Dist. restrs. and SS energy: 0.148 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 92 Temperature: 1.300000 Total energy: -362.926446 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -362.926446 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -364.119073 (E_RNA) where: Base-Base interactions energy: -245.863 where: short stacking energy: -108.610 Base-Backbone interact. energy: -0.185 local terms energy: -118.070638 where: bonds (distance) C4'-P energy: -14.071 bonds (distance) P-C4' energy: -27.056 flat angles C4'-P-C4' energy: -24.957 flat angles P-C4'-P energy: -18.408 tors. eta vs tors. theta energy: -33.578 Dist. restrs. and SS energy: 1.193 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 92 Temperature: 1.350000 Total energy: -366.528679 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -366.528679 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -367.457062 (E_RNA) where: Base-Base interactions energy: -244.298 where: short stacking energy: -104.596 Base-Backbone interact. energy: -0.001 local terms energy: -123.157841 where: bonds (distance) C4'-P energy: -20.689 bonds (distance) P-C4' energy: -24.541 flat angles C4'-P-C4' energy: -28.694 flat angles P-C4'-P energy: -17.543 tors. eta vs tors. theta energy: -31.691 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: 1, replica: 8 ===================================== Write number: 93 Temperature: 0.900000 Total energy: -483.999897 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.999897 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.138320 (E_RNA) where: Base-Base interactions energy: -327.919 where: short stacking energy: -143.807 Base-Backbone interact. energy: -0.897 local terms energy: -155.323188 where: bonds (distance) C4'-P energy: -23.169 bonds (distance) P-C4' energy: -29.573 flat angles C4'-P-C4' energy: -31.164 flat angles P-C4'-P energy: -24.871 tors. eta vs tors. theta energy: -46.546 Dist. restrs. and SS energy: 0.138 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 93 Temperature: 0.950000 Total energy: -468.640667 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -468.640667 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -470.570144 (E_RNA) where: Base-Base interactions energy: -324.447 where: short stacking energy: -151.756 Base-Backbone interact. energy: -0.009 local terms energy: -146.114120 where: bonds (distance) C4'-P energy: -27.098 bonds (distance) P-C4' energy: -31.003 flat angles C4'-P-C4' energy: -25.906 flat angles P-C4'-P energy: -16.279 tors. eta vs tors. theta energy: -45.828 Dist. restrs. and SS energy: 1.929 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 93 Temperature: 1.000000 Total energy: -463.571869 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -463.571869 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -463.686732 (E_RNA) where: Base-Base interactions energy: -329.023 where: short stacking energy: -142.513 Base-Backbone interact. energy: -0.244 local terms energy: -134.420001 where: bonds (distance) C4'-P energy: -26.620 bonds (distance) P-C4' energy: -22.671 flat angles C4'-P-C4' energy: -28.459 flat angles P-C4'-P energy: -21.445 tors. eta vs tors. theta energy: -35.225 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: 1 ===================================== Write number: 93 Temperature: 1.050000 Total energy: -440.890512 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -440.890512 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -441.432431 (E_RNA) where: Base-Base interactions energy: -301.218 where: short stacking energy: -139.274 Base-Backbone interact. energy: 0.074 local terms energy: -140.288281 where: bonds (distance) C4'-P energy: -26.304 bonds (distance) P-C4' energy: -23.222 flat angles C4'-P-C4' energy: -29.149 flat angles P-C4'-P energy: -19.363 tors. eta vs tors. theta energy: -42.249 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: 5, replica: 3 ===================================== Write number: 93 Temperature: 1.100000 Total energy: -436.874051 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -436.874051 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -436.950681 (E_RNA) where: Base-Base interactions energy: -292.515 where: short stacking energy: -140.904 Base-Backbone interact. energy: -0.126 local terms energy: -144.310590 where: bonds (distance) C4'-P energy: -24.970 bonds (distance) P-C4' energy: -28.858 flat angles C4'-P-C4' energy: -28.885 flat angles P-C4'-P energy: -20.412 tors. eta vs tors. theta energy: -41.185 Dist. restrs. and SS energy: 0.077 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 93 Temperature: 1.150000 Total energy: -407.138325 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -407.138325 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -409.966867 (E_RNA) where: Base-Base interactions energy: -264.962 where: short stacking energy: -131.956 Base-Backbone interact. energy: -0.414 local terms energy: -144.590491 where: bonds (distance) C4'-P energy: -23.805 bonds (distance) P-C4' energy: -32.391 flat angles C4'-P-C4' energy: -28.053 flat angles P-C4'-P energy: -18.402 tors. eta vs tors. theta energy: -41.940 Dist. restrs. and SS energy: 2.829 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 93 Temperature: 1.200000 Total energy: -402.005588 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -402.005588 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -402.172463 (E_RNA) where: Base-Base interactions energy: -268.092 where: short stacking energy: -124.469 Base-Backbone interact. energy: -0.060 local terms energy: -134.021011 where: bonds (distance) C4'-P energy: -19.750 bonds (distance) P-C4' energy: -27.183 flat angles C4'-P-C4' energy: -28.775 flat angles P-C4'-P energy: -19.620 tors. eta vs tors. theta energy: -38.692 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: 4 ===================================== Write number: 93 Temperature: 1.250000 Total energy: -371.864917 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -371.864917 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -372.700193 (E_RNA) where: Base-Base interactions energy: -257.365 where: short stacking energy: -110.095 Base-Backbone interact. energy: -0.316 local terms energy: -115.019741 where: bonds (distance) C4'-P energy: -19.137 bonds (distance) P-C4' energy: -19.638 flat angles C4'-P-C4' energy: -26.293 flat angles P-C4'-P energy: -17.573 tors. eta vs tors. theta energy: -32.379 Dist. restrs. and SS energy: 0.835 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 93 Temperature: 1.300000 Total energy: -398.175942 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -398.175942 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -398.873791 (E_RNA) where: Base-Base interactions energy: -270.815 where: short stacking energy: -118.779 Base-Backbone interact. energy: -0.117 local terms energy: -127.941791 where: bonds (distance) C4'-P energy: -14.546 bonds (distance) P-C4' energy: -28.104 flat angles C4'-P-C4' energy: -30.290 flat angles P-C4'-P energy: -20.601 tors. eta vs tors. theta energy: -34.400 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: 10, replica: 10 ===================================== Write number: 93 Temperature: 1.350000 Total energy: -359.208039 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -359.208039 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -359.819433 (E_RNA) where: Base-Base interactions energy: -251.819 where: short stacking energy: -110.333 Base-Backbone interact. energy: -0.258 local terms energy: -107.742120 where: bonds (distance) C4'-P energy: -21.661 bonds (distance) P-C4' energy: -10.917 flat angles C4'-P-C4' energy: -23.499 flat angles P-C4'-P energy: -19.248 tors. eta vs tors. theta energy: -32.417 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: 2 ===================================== Write number: 94 Temperature: 0.900000 Total energy: -477.607928 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.607928 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.568847 (E_RNA) where: Base-Base interactions energy: -322.348 where: short stacking energy: -153.791 Base-Backbone interact. energy: -0.936 local terms energy: -156.284865 where: bonds (distance) C4'-P energy: -29.748 bonds (distance) P-C4' energy: -28.422 flat angles C4'-P-C4' energy: -31.454 flat angles P-C4'-P energy: -21.217 tors. eta vs tors. theta energy: -45.444 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: 2, replica: 8 ===================================== Write number: 94 Temperature: 0.950000 Total energy: -464.431462 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -464.431462 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -464.615582 (E_RNA) where: Base-Base interactions energy: -315.520 where: short stacking energy: -140.893 Base-Backbone interact. energy: -0.259 local terms energy: -148.837228 where: bonds (distance) C4'-P energy: -26.935 bonds (distance) P-C4' energy: -30.423 flat angles C4'-P-C4' energy: -29.961 flat angles P-C4'-P energy: -17.173 tors. eta vs tors. theta energy: -44.345 Dist. restrs. and SS energy: 0.184 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 94 Temperature: 1.000000 Total energy: -459.816992 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -459.816992 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -460.107037 (E_RNA) where: Base-Base interactions energy: -321.845 where: short stacking energy: -135.677 Base-Backbone interact. energy: -0.605 local terms energy: -137.657482 where: bonds (distance) C4'-P energy: -25.383 bonds (distance) P-C4' energy: -25.843 flat angles C4'-P-C4' energy: -30.806 flat angles P-C4'-P energy: -19.294 tors. eta vs tors. theta energy: -36.333 Dist. restrs. and SS energy: 0.290 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 94 Temperature: 1.050000 Total energy: -451.177380 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -451.177380 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -451.242456 (E_RNA) where: Base-Base interactions energy: -308.889 where: short stacking energy: -136.023 Base-Backbone interact. energy: -0.371 local terms energy: -141.982777 where: bonds (distance) C4'-P energy: -25.727 bonds (distance) P-C4' energy: -24.873 flat angles C4'-P-C4' energy: -28.861 flat angles P-C4'-P energy: -21.183 tors. eta vs tors. theta energy: -41.338 Dist. restrs. and SS energy: 0.065 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 94 Temperature: 1.100000 Total energy: -435.330387 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -435.330387 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -435.624323 (E_RNA) where: Base-Base interactions energy: -300.107 where: short stacking energy: -151.826 Base-Backbone interact. energy: -0.804 local terms energy: -134.713936 where: bonds (distance) C4'-P energy: -27.887 bonds (distance) P-C4' energy: -18.342 flat angles C4'-P-C4' energy: -24.827 flat angles P-C4'-P energy: -21.890 tors. eta vs tors. theta energy: -41.767 Dist. restrs. and SS energy: 0.294 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 94 Temperature: 1.150000 Total energy: -387.819021 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -387.819021 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -388.845904 (E_RNA) where: Base-Base interactions energy: -259.045 where: short stacking energy: -118.862 Base-Backbone interact. energy: -0.177 local terms energy: -129.623782 where: bonds (distance) C4'-P energy: -25.257 bonds (distance) P-C4' energy: -25.198 flat angles C4'-P-C4' energy: -27.259 flat angles P-C4'-P energy: -16.962 tors. eta vs tors. theta energy: -34.949 Dist. restrs. and SS energy: 1.027 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 94 Temperature: 1.200000 Total energy: -393.945026 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -393.945026 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -394.292824 (E_RNA) where: Base-Base interactions energy: -269.624 where: short stacking energy: -121.189 Base-Backbone interact. energy: -0.012 local terms energy: -124.656773 where: bonds (distance) C4'-P energy: -22.534 bonds (distance) P-C4' energy: -24.607 flat angles C4'-P-C4' energy: -26.046 flat angles P-C4'-P energy: -16.093 tors. eta vs tors. theta energy: -35.378 Dist. restrs. and SS energy: 0.348 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 94 Temperature: 1.250000 Total energy: -362.082541 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -362.082541 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -363.726500 (E_RNA) where: Base-Base interactions energy: -244.959 where: short stacking energy: -110.018 Base-Backbone interact. energy: -0.613 local terms energy: -118.154226 where: bonds (distance) C4'-P energy: -20.089 bonds (distance) P-C4' energy: -21.007 flat angles C4'-P-C4' energy: -24.532 flat angles P-C4'-P energy: -18.960 tors. eta vs tors. theta energy: -33.565 Dist. restrs. and SS energy: 1.644 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 94 Temperature: 1.300000 Total energy: -380.521809 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -380.521809 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -381.688244 (E_RNA) where: Base-Base interactions energy: -247.987 where: short stacking energy: -110.866 Base-Backbone interact. energy: -0.005 local terms energy: -133.696570 where: bonds (distance) C4'-P energy: -24.841 bonds (distance) P-C4' energy: -26.876 flat angles C4'-P-C4' energy: -25.081 flat angles P-C4'-P energy: -15.318 tors. eta vs tors. theta energy: -41.580 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: 5 ===================================== Write number: 94 Temperature: 1.350000 Total energy: -360.050671 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -360.050671 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -360.326746 (E_RNA) where: Base-Base interactions energy: -242.459 where: short stacking energy: -119.657 Base-Backbone interact. energy: -0.599 local terms energy: -117.268027 where: bonds (distance) C4'-P energy: -16.002 bonds (distance) P-C4' energy: -23.770 flat angles C4'-P-C4' energy: -24.628 flat angles P-C4'-P energy: -18.508 tors. eta vs tors. theta energy: -34.360 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: 1, replica: 2 ===================================== Write number: 95 Temperature: 0.900000 Total energy: -474.926720 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -474.926720 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -476.404070 (E_RNA) where: Base-Base interactions energy: -321.105 where: short stacking energy: -156.732 Base-Backbone interact. energy: 0.884 local terms energy: -156.182856 where: bonds (distance) C4'-P energy: -24.839 bonds (distance) P-C4' energy: -30.373 flat angles C4'-P-C4' energy: -30.396 flat angles P-C4'-P energy: -23.290 tors. eta vs tors. theta energy: -47.284 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: 2, replica: 7 ===================================== Write number: 95 Temperature: 0.950000 Total energy: -468.912145 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -468.912145 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -469.028541 (E_RNA) where: Base-Base interactions energy: -331.090 where: short stacking energy: -143.925 Base-Backbone interact. energy: -0.201 local terms energy: -137.737200 where: bonds (distance) C4'-P energy: -30.031 bonds (distance) P-C4' energy: -20.002 flat angles C4'-P-C4' energy: -28.767 flat angles P-C4'-P energy: -19.331 tors. eta vs tors. theta energy: -39.607 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: 95 Temperature: 1.000000 Total energy: -464.355333 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -464.355333 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -464.810052 (E_RNA) where: Base-Base interactions energy: -314.438 where: short stacking energy: -138.822 Base-Backbone interact. energy: -0.229 local terms energy: -150.143404 where: bonds (distance) C4'-P energy: -24.772 bonds (distance) P-C4' energy: -29.661 flat angles C4'-P-C4' energy: -27.087 flat angles P-C4'-P energy: -24.344 tors. eta vs tors. theta energy: -44.279 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: 95 Temperature: 1.050000 Total energy: -444.405347 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -444.405347 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -444.763652 (E_RNA) where: Base-Base interactions energy: -303.254 where: short stacking energy: -138.995 Base-Backbone interact. energy: 0.536 local terms energy: -142.046059 where: bonds (distance) C4'-P energy: -24.864 bonds (distance) P-C4' energy: -25.562 flat angles C4'-P-C4' energy: -26.687 flat angles P-C4'-P energy: -22.354 tors. eta vs tors. theta energy: -42.579 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: 95 Temperature: 1.100000 Total energy: -449.595171 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -449.595171 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -449.693789 (E_RNA) where: Base-Base interactions energy: -313.156 where: short stacking energy: -135.801 Base-Backbone interact. energy: -0.612 local terms energy: -135.926101 where: bonds (distance) C4'-P energy: -23.136 bonds (distance) P-C4' energy: -23.734 flat angles C4'-P-C4' energy: -27.499 flat angles P-C4'-P energy: -17.672 tors. eta vs tors. theta energy: -43.884 Dist. restrs. and SS energy: 0.099 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 95 Temperature: 1.150000 Total energy: -394.498006 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -394.498006 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -396.460749 (E_RNA) where: Base-Base interactions energy: -266.111 where: short stacking energy: -126.673 Base-Backbone interact. energy: 1.145 local terms energy: -131.495456 where: bonds (distance) C4'-P energy: -21.551 bonds (distance) P-C4' energy: -25.776 flat angles C4'-P-C4' energy: -31.230 flat angles P-C4'-P energy: -16.889 tors. eta vs tors. theta energy: -36.050 Dist. restrs. and SS energy: 1.963 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 95 Temperature: 1.200000 Total energy: -393.400434 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -393.400434 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -394.013216 (E_RNA) where: Base-Base interactions energy: -257.532 where: short stacking energy: -124.371 Base-Backbone interact. energy: -0.627 local terms energy: -135.854390 where: bonds (distance) C4'-P energy: -28.936 bonds (distance) P-C4' energy: -19.695 flat angles C4'-P-C4' energy: -27.737 flat angles P-C4'-P energy: -23.438 tors. eta vs tors. theta energy: -36.047 Dist. restrs. and SS energy: 0.613 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 95 Temperature: 1.250000 Total energy: -360.088383 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -360.088383 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -360.688105 (E_RNA) where: Base-Base interactions energy: -242.476 where: short stacking energy: -125.191 Base-Backbone interact. energy: -0.975 local terms energy: -117.237299 where: bonds (distance) C4'-P energy: -16.868 bonds (distance) P-C4' energy: -21.612 flat angles C4'-P-C4' energy: -29.861 flat angles P-C4'-P energy: -16.875 tors. eta vs tors. theta energy: -32.021 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: 9, replica: 4 ===================================== Write number: 95 Temperature: 1.300000 Total energy: -354.123998 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -354.123998 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -354.617382 (E_RNA) where: Base-Base interactions energy: -239.648 where: short stacking energy: -110.365 Base-Backbone interact. energy: -0.783 local terms energy: -114.186527 where: bonds (distance) C4'-P energy: -13.238 bonds (distance) P-C4' energy: -21.940 flat angles C4'-P-C4' energy: -30.982 flat angles P-C4'-P energy: -20.110 tors. eta vs tors. theta energy: -27.917 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: 5 ===================================== Write number: 95 Temperature: 1.350000 Total energy: -366.068000 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -366.068000 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -366.252521 (E_RNA) where: Base-Base interactions energy: -254.939 where: short stacking energy: -119.500 Base-Backbone interact. energy: -0.013 local terms energy: -111.300722 where: bonds (distance) C4'-P energy: -17.753 bonds (distance) P-C4' energy: -20.397 flat angles C4'-P-C4' energy: -22.266 flat angles P-C4'-P energy: -16.366 tors. eta vs tors. theta energy: -34.518 Dist. restrs. and SS energy: 0.185 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 96 Temperature: 0.900000 Total energy: -477.598881 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.598881 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.089518 (E_RNA) where: Base-Base interactions energy: -321.120 where: short stacking energy: -142.521 Base-Backbone interact. energy: -0.099 local terms energy: -156.869952 where: bonds (distance) C4'-P energy: -28.851 bonds (distance) P-C4' energy: -29.505 flat angles C4'-P-C4' energy: -33.021 flat angles P-C4'-P energy: -24.062 tors. eta vs tors. theta energy: -41.430 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: 2, replica: 2 ===================================== Write number: 96 Temperature: 0.950000 Total energy: -462.571167 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -462.571167 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -463.757071 (E_RNA) where: Base-Base interactions energy: -319.455 where: short stacking energy: -150.409 Base-Backbone interact. energy: -0.035 local terms energy: -144.268008 where: bonds (distance) C4'-P energy: -24.947 bonds (distance) P-C4' energy: -30.006 flat angles C4'-P-C4' energy: -30.932 flat angles P-C4'-P energy: -14.037 tors. eta vs tors. theta energy: -44.346 Dist. restrs. and SS energy: 1.186 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 96 Temperature: 1.000000 Total energy: -450.796389 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -450.796389 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -450.965966 (E_RNA) where: Base-Base interactions energy: -305.462 where: short stacking energy: -138.346 Base-Backbone interact. energy: -0.038 local terms energy: -145.466255 where: bonds (distance) C4'-P energy: -23.736 bonds (distance) P-C4' energy: -32.434 flat angles C4'-P-C4' energy: -28.209 flat angles P-C4'-P energy: -19.110 tors. eta vs tors. theta energy: -41.978 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: 8 ===================================== Write number: 96 Temperature: 1.050000 Total energy: -452.131215 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -452.131215 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -452.322654 (E_RNA) where: Base-Base interactions energy: -314.596 where: short stacking energy: -134.923 Base-Backbone interact. energy: -0.561 local terms energy: -137.166381 where: bonds (distance) C4'-P energy: -22.334 bonds (distance) P-C4' energy: -20.791 flat angles C4'-P-C4' energy: -30.922 flat angles P-C4'-P energy: -22.131 tors. eta vs tors. theta energy: -40.990 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: 5, replica: 1 ===================================== Write number: 96 Temperature: 1.100000 Total energy: -441.892626 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -441.892626 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -442.137884 (E_RNA) where: Base-Base interactions energy: -296.398 where: short stacking energy: -138.416 Base-Backbone interact. energy: 2.063 local terms energy: -147.803237 where: bonds (distance) C4'-P energy: -25.635 bonds (distance) P-C4' energy: -26.267 flat angles C4'-P-C4' energy: -30.066 flat angles P-C4'-P energy: -21.644 tors. eta vs tors. theta energy: -44.190 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: 6 ===================================== Write number: 96 Temperature: 1.150000 Total energy: -384.731067 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -384.731067 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -387.211061 (E_RNA) where: Base-Base interactions energy: -256.272 where: short stacking energy: -108.808 Base-Backbone interact. energy: -0.280 local terms energy: -130.658968 where: bonds (distance) C4'-P energy: -20.387 bonds (distance) P-C4' energy: -29.967 flat angles C4'-P-C4' energy: -25.272 flat angles P-C4'-P energy: -22.531 tors. eta vs tors. theta energy: -32.502 Dist. restrs. and SS energy: 2.480 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 96 Temperature: 1.200000 Total energy: -433.659745 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -433.659745 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -433.820733 (E_RNA) where: Base-Base interactions energy: -293.553 where: short stacking energy: -122.808 Base-Backbone interact. energy: -0.838 local terms energy: -139.429519 where: bonds (distance) C4'-P energy: -29.471 bonds (distance) P-C4' energy: -26.987 flat angles C4'-P-C4' energy: -31.759 flat angles P-C4'-P energy: -16.876 tors. eta vs tors. theta energy: -34.337 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: 10 ===================================== Write number: 96 Temperature: 1.250000 Total energy: -361.117500 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -361.117500 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -363.333034 (E_RNA) where: Base-Base interactions energy: -237.586 where: short stacking energy: -111.058 Base-Backbone interact. energy: -0.069 local terms energy: -125.678543 where: bonds (distance) C4'-P energy: -20.991 bonds (distance) P-C4' energy: -27.814 flat angles C4'-P-C4' energy: -21.517 flat angles P-C4'-P energy: -22.657 tors. eta vs tors. theta energy: -32.699 Dist. restrs. and SS energy: 2.216 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 96 Temperature: 1.300000 Total energy: -371.141528 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -371.141528 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -371.716861 (E_RNA) where: Base-Base interactions energy: -255.414 where: short stacking energy: -118.768 Base-Backbone interact. energy: -0.839 local terms energy: -115.463770 where: bonds (distance) C4'-P energy: -20.046 bonds (distance) P-C4' energy: -13.980 flat angles C4'-P-C4' energy: -31.604 flat angles P-C4'-P energy: -13.569 tors. eta vs tors. theta energy: -36.265 Dist. restrs. and SS energy: 0.575 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 96 Temperature: 1.350000 Total energy: -326.247272 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -326.247272 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -326.715839 (E_RNA) where: Base-Base interactions energy: -216.910 where: short stacking energy: -94.773 Base-Backbone interact. energy: -0.141 local terms energy: -109.665517 where: bonds (distance) C4'-P energy: -20.086 bonds (distance) P-C4' energy: -27.066 flat angles C4'-P-C4' energy: -21.275 flat angles P-C4'-P energy: -14.638 tors. eta vs tors. theta energy: -26.601 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: 7 ===================================== Write number: 97 Temperature: 0.900000 Total energy: -480.173186 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.173186 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.352511 (E_RNA) where: Base-Base interactions energy: -327.027 where: short stacking energy: -142.327 Base-Backbone interact. energy: -0.599 local terms energy: -152.726017 where: bonds (distance) C4'-P energy: -31.214 bonds (distance) P-C4' energy: -28.774 flat angles C4'-P-C4' energy: -31.690 flat angles P-C4'-P energy: -21.075 tors. eta vs tors. theta energy: -39.973 Dist. restrs. and SS energy: 0.179 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 97 Temperature: 0.950000 Total energy: -450.963558 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -450.963558 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -452.976023 (E_RNA) where: Base-Base interactions energy: -311.394 where: short stacking energy: -141.050 Base-Backbone interact. energy: -0.011 local terms energy: -141.571436 where: bonds (distance) C4'-P energy: -25.557 bonds (distance) P-C4' energy: -25.741 flat angles C4'-P-C4' energy: -22.222 flat angles P-C4'-P energy: -25.117 tors. eta vs tors. theta energy: -42.935 Dist. restrs. and SS energy: 2.012 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 97 Temperature: 1.000000 Total energy: -467.412080 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -467.412080 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -469.835552 (E_RNA) where: Base-Base interactions energy: -319.961 where: short stacking energy: -144.208 Base-Backbone interact. energy: -0.263 local terms energy: -149.610958 where: bonds (distance) C4'-P energy: -22.936 bonds (distance) P-C4' energy: -28.467 flat angles C4'-P-C4' energy: -31.798 flat angles P-C4'-P energy: -19.326 tors. eta vs tors. theta energy: -47.084 Dist. restrs. and SS energy: 2.423 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 97 Temperature: 1.050000 Total energy: -451.415954 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -451.415954 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -452.246791 (E_RNA) where: Base-Base interactions energy: -295.054 where: short stacking energy: -138.809 Base-Backbone interact. energy: -0.008 local terms energy: -157.184101 where: bonds (distance) C4'-P energy: -30.018 bonds (distance) P-C4' energy: -29.014 flat angles C4'-P-C4' energy: -32.512 flat angles P-C4'-P energy: -23.185 tors. eta vs tors. theta energy: -42.456 Dist. restrs. and SS energy: 0.831 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 97 Temperature: 1.100000 Total energy: -435.811558 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -435.811558 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -435.875959 (E_RNA) where: Base-Base interactions energy: -309.407 where: short stacking energy: -139.262 Base-Backbone interact. energy: -0.333 local terms energy: -126.136375 where: bonds (distance) C4'-P energy: -21.360 bonds (distance) P-C4' energy: -21.980 flat angles C4'-P-C4' energy: -28.148 flat angles P-C4'-P energy: -13.999 tors. eta vs tors. theta energy: -40.649 Dist. restrs. and SS energy: 0.064 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 97 Temperature: 1.150000 Total energy: -420.768007 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -420.768007 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -420.905698 (E_RNA) where: Base-Base interactions energy: -293.044 where: short stacking energy: -123.971 Base-Backbone interact. energy: -0.264 local terms energy: -127.597794 where: bonds (distance) C4'-P energy: -17.987 bonds (distance) P-C4' energy: -27.071 flat angles C4'-P-C4' energy: -26.829 flat angles P-C4'-P energy: -20.928 tors. eta vs tors. theta energy: -34.782 Dist. restrs. and SS energy: 0.138 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 97 Temperature: 1.200000 Total energy: -361.284899 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -361.284899 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -361.373261 (E_RNA) where: Base-Base interactions energy: -244.748 where: short stacking energy: -115.018 Base-Backbone interact. energy: -0.228 local terms energy: -116.396945 where: bonds (distance) C4'-P energy: -20.502 bonds (distance) P-C4' energy: -27.276 flat angles C4'-P-C4' energy: -24.980 flat angles P-C4'-P energy: -13.038 tors. eta vs tors. theta energy: -30.600 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: 5 ===================================== Write number: 97 Temperature: 1.250000 Total energy: -364.161936 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -364.161936 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -366.057721 (E_RNA) where: Base-Base interactions energy: -250.977 where: short stacking energy: -111.020 Base-Backbone interact. energy: -0.600 local terms energy: -114.480428 where: bonds (distance) C4'-P energy: -19.786 bonds (distance) P-C4' energy: -20.264 flat angles C4'-P-C4' energy: -26.890 flat angles P-C4'-P energy: -15.812 tors. eta vs tors. theta energy: -31.728 Dist. restrs. and SS energy: 1.896 (S_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: -354.192115 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -354.192115 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -354.296692 (E_RNA) where: Base-Base interactions energy: -241.806 where: short stacking energy: -109.039 Base-Backbone interact. energy: 2.434 local terms energy: -114.924903 where: bonds (distance) C4'-P energy: -20.079 bonds (distance) P-C4' energy: -21.389 flat angles C4'-P-C4' energy: -26.191 flat angles P-C4'-P energy: -17.847 tors. eta vs tors. theta energy: -29.418 Dist. restrs. and SS energy: 0.105 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 97 Temperature: 1.350000 Total energy: -346.420264 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -346.420264 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -346.899028 (E_RNA) where: Base-Base interactions energy: -220.035 where: short stacking energy: -105.063 Base-Backbone interact. energy: -0.315 local terms energy: -126.549067 where: bonds (distance) C4'-P energy: -26.821 bonds (distance) P-C4' energy: -30.802 flat angles C4'-P-C4' energy: -29.013 flat angles P-C4'-P energy: -5.286 tors. eta vs tors. theta energy: -34.628 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: 3 ===================================== Write number: 98 Temperature: 0.900000 Total energy: -474.525851 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -474.525851 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -476.232860 (E_RNA) where: Base-Base interactions energy: -328.440 where: short stacking energy: -150.896 Base-Backbone interact. energy: -0.002 local terms energy: -147.791034 where: bonds (distance) C4'-P energy: -23.609 bonds (distance) P-C4' energy: -27.070 flat angles C4'-P-C4' energy: -31.558 flat angles P-C4'-P energy: -21.119 tors. eta vs tors. theta energy: -44.435 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: 2, replica: 7 ===================================== Write number: 98 Temperature: 0.950000 Total energy: -475.291341 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -475.291341 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -475.430062 (E_RNA) where: Base-Base interactions energy: -336.789 where: short stacking energy: -141.861 Base-Backbone interact. energy: -0.434 local terms energy: -138.207573 where: bonds (distance) C4'-P energy: -24.643 bonds (distance) P-C4' energy: -25.651 flat angles C4'-P-C4' energy: -26.113 flat angles P-C4'-P energy: -20.760 tors. eta vs tors. theta energy: -41.040 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: 2 ===================================== Write number: 98 Temperature: 1.000000 Total energy: -450.764610 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -450.764610 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -452.498932 (E_RNA) where: Base-Base interactions energy: -306.562 where: short stacking energy: -145.700 Base-Backbone interact. energy: -0.224 local terms energy: -145.713264 where: bonds (distance) C4'-P energy: -22.657 bonds (distance) P-C4' energy: -27.290 flat angles C4'-P-C4' energy: -27.922 flat angles P-C4'-P energy: -23.101 tors. eta vs tors. theta energy: -44.743 Dist. restrs. and SS energy: 1.734 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 98 Temperature: 1.050000 Total energy: -438.658480 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -438.658480 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -438.991316 (E_RNA) where: Base-Base interactions energy: -299.652 where: short stacking energy: -141.439 Base-Backbone interact. energy: -0.280 local terms energy: -139.058747 where: bonds (distance) C4'-P energy: -19.000 bonds (distance) P-C4' energy: -23.299 flat angles C4'-P-C4' energy: -28.714 flat angles P-C4'-P energy: -21.929 tors. eta vs tors. theta energy: -46.117 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: 8 ===================================== Write number: 98 Temperature: 1.100000 Total energy: -432.265135 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -432.265135 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -435.314137 (E_RNA) where: Base-Base interactions energy: -301.484 where: short stacking energy: -116.014 Base-Backbone interact. energy: -0.991 local terms energy: -132.838697 where: bonds (distance) C4'-P energy: -26.522 bonds (distance) P-C4' energy: -19.422 flat angles C4'-P-C4' energy: -27.116 flat angles P-C4'-P energy: -23.472 tors. eta vs tors. theta energy: -36.307 Dist. restrs. and SS energy: 3.049 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 98 Temperature: 1.150000 Total energy: -441.181962 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -441.181962 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -441.467276 (E_RNA) where: Base-Base interactions energy: -302.898 where: short stacking energy: -133.763 Base-Backbone interact. energy: -0.154 local terms energy: -138.414819 where: bonds (distance) C4'-P energy: -24.361 bonds (distance) P-C4' energy: -26.235 flat angles C4'-P-C4' energy: -26.590 flat angles P-C4'-P energy: -22.470 tors. eta vs tors. theta energy: -38.758 Dist. restrs. and SS energy: 0.285 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 98 Temperature: 1.200000 Total energy: -366.477170 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -366.477170 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -366.996537 (E_RNA) where: Base-Base interactions energy: -239.763 where: short stacking energy: -107.872 Base-Backbone interact. energy: -0.185 local terms energy: -127.048377 where: bonds (distance) C4'-P energy: -23.191 bonds (distance) P-C4' energy: -20.536 flat angles C4'-P-C4' energy: -32.197 flat angles P-C4'-P energy: -16.939 tors. eta vs tors. theta energy: -34.185 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: 6 ===================================== Write number: 98 Temperature: 1.250000 Total energy: -377.403562 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -377.403562 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -377.916712 (E_RNA) where: Base-Base interactions energy: -252.189 where: short stacking energy: -117.965 Base-Backbone interact. energy: -0.917 local terms energy: -124.810754 where: bonds (distance) C4'-P energy: -29.145 bonds (distance) P-C4' energy: -20.936 flat angles C4'-P-C4' energy: -17.545 flat angles P-C4'-P energy: -20.948 tors. eta vs tors. theta energy: -36.236 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: 9, replica: 4 ===================================== Write number: 98 Temperature: 1.300000 Total energy: -327.926268 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -327.926268 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -329.128579 (E_RNA) where: Base-Base interactions energy: -216.558 where: short stacking energy: -82.533 Base-Backbone interact. energy: -0.184 local terms energy: -112.386808 where: bonds (distance) C4'-P energy: -29.207 bonds (distance) P-C4' energy: -18.625 flat angles C4'-P-C4' energy: -22.003 flat angles P-C4'-P energy: -16.017 tors. eta vs tors. theta energy: -26.535 Dist. restrs. and SS energy: 1.202 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 98 Temperature: 1.350000 Total energy: -354.594720 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -354.594720 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -356.927557 (E_RNA) where: Base-Base interactions energy: -226.682 where: short stacking energy: -99.967 Base-Backbone interact. energy: 1.332 local terms energy: -131.577630 where: bonds (distance) C4'-P energy: -26.548 bonds (distance) P-C4' energy: -28.068 flat angles C4'-P-C4' energy: -29.763 flat angles P-C4'-P energy: -15.111 tors. eta vs tors. theta energy: -32.087 Dist. restrs. and SS energy: 2.333 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 99 Temperature: 0.900000 Total energy: -474.433429 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -474.433429 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -475.539218 (E_RNA) where: Base-Base interactions energy: -322.952 where: short stacking energy: -140.492 Base-Backbone interact. energy: -0.256 local terms energy: -152.331055 where: bonds (distance) C4'-P energy: -27.984 bonds (distance) P-C4' energy: -25.621 flat angles C4'-P-C4' energy: -32.415 flat angles P-C4'-P energy: -19.943 tors. eta vs tors. theta energy: -46.368 Dist. restrs. and SS energy: 1.106 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 99 Temperature: 0.950000 Total energy: -475.153529 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -475.153529 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -475.183875 (E_RNA) where: Base-Base interactions energy: -329.533 where: short stacking energy: -142.609 Base-Backbone interact. energy: -0.795 local terms energy: -144.855602 where: bonds (distance) C4'-P energy: -26.216 bonds (distance) P-C4' energy: -24.066 flat angles C4'-P-C4' energy: -30.655 flat angles P-C4'-P energy: -20.823 tors. eta vs tors. theta energy: -43.097 Dist. restrs. and SS energy: 0.030 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 99 Temperature: 1.000000 Total energy: -441.413311 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -441.413311 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -441.715127 (E_RNA) where: Base-Base interactions energy: -300.259 where: short stacking energy: -138.790 Base-Backbone interact. energy: -0.285 local terms energy: -141.171546 where: bonds (distance) C4'-P energy: -20.417 bonds (distance) P-C4' energy: -27.164 flat angles C4'-P-C4' energy: -28.886 flat angles P-C4'-P energy: -20.415 tors. eta vs tors. theta energy: -44.290 Dist. restrs. and SS energy: 0.302 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 99 Temperature: 1.050000 Total energy: -440.738391 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -440.738391 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -442.310786 (E_RNA) where: Base-Base interactions energy: -316.322 where: short stacking energy: -132.517 Base-Backbone interact. energy: -0.019 local terms energy: -125.970413 where: bonds (distance) C4'-P energy: -27.880 bonds (distance) P-C4' energy: -24.671 flat angles C4'-P-C4' energy: -22.219 flat angles P-C4'-P energy: -14.600 tors. eta vs tors. theta energy: -36.600 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: 5, replica: 1 ===================================== Write number: 99 Temperature: 1.100000 Total energy: -435.766364 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -435.766364 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -438.896833 (E_RNA) where: Base-Base interactions energy: -292.008 where: short stacking energy: -126.064 Base-Backbone interact. energy: 2.196 local terms energy: -149.084081 where: bonds (distance) C4'-P energy: -24.826 bonds (distance) P-C4' energy: -28.566 flat angles C4'-P-C4' energy: -33.558 flat angles P-C4'-P energy: -22.814 tors. eta vs tors. theta energy: -39.320 Dist. restrs. and SS energy: 3.130 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 99 Temperature: 1.150000 Total energy: -431.954180 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -431.954180 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -432.120572 (E_RNA) where: Base-Base interactions energy: -300.543 where: short stacking energy: -134.678 Base-Backbone interact. energy: 0.019 local terms energy: -131.596512 where: bonds (distance) C4'-P energy: -21.418 bonds (distance) P-C4' energy: -24.877 flat angles C4'-P-C4' energy: -28.000 flat angles P-C4'-P energy: -17.440 tors. eta vs tors. theta energy: -39.862 Dist. restrs. and SS energy: 0.166 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 99 Temperature: 1.200000 Total energy: -389.394192 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -389.394192 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -389.532672 (E_RNA) where: Base-Base interactions energy: -265.281 where: short stacking energy: -112.880 Base-Backbone interact. energy: -0.406 local terms energy: -123.846205 where: bonds (distance) C4'-P energy: -16.504 bonds (distance) P-C4' energy: -28.640 flat angles C4'-P-C4' energy: -27.027 flat angles P-C4'-P energy: -17.968 tors. eta vs tors. theta energy: -33.708 Dist. restrs. and SS energy: 0.138 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 99 Temperature: 1.250000 Total energy: -395.863037 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -395.863037 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -396.354754 (E_RNA) where: Base-Base interactions energy: -263.367 where: short stacking energy: -125.341 Base-Backbone interact. energy: -0.107 local terms energy: -132.880506 where: bonds (distance) C4'-P energy: -26.863 bonds (distance) P-C4' energy: -23.891 flat angles C4'-P-C4' energy: -24.877 flat angles P-C4'-P energy: -17.822 tors. eta vs tors. theta energy: -39.427 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: 99 Temperature: 1.300000 Total energy: -355.893818 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -355.893818 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -356.238279 (E_RNA) where: Base-Base interactions energy: -236.628 where: short stacking energy: -113.056 Base-Backbone interact. energy: -0.354 local terms energy: -119.255707 where: bonds (distance) C4'-P energy: -26.825 bonds (distance) P-C4' energy: -18.433 flat angles C4'-P-C4' energy: -24.531 flat angles P-C4'-P energy: -16.018 tors. eta vs tors. theta energy: -33.449 Dist. restrs. and SS energy: 0.344 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 99 Temperature: 1.350000 Total energy: -332.376819 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -332.376819 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -332.797600 (E_RNA) where: Base-Base interactions energy: -216.202 where: short stacking energy: -102.651 Base-Backbone interact. energy: -0.717 local terms energy: -115.878962 where: bonds (distance) C4'-P energy: -28.142 bonds (distance) P-C4' energy: -15.608 flat angles C4'-P-C4' energy: -30.192 flat angles P-C4'-P energy: -14.192 tors. eta vs tors. theta energy: -27.745 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: 1, replica: 3 ===================================== Write number: 100 Temperature: 0.900000 Total energy: -472.039620 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -472.039620 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -472.917680 (E_RNA) where: Base-Base interactions energy: -326.114 where: short stacking energy: -144.211 Base-Backbone interact. energy: -0.100 local terms energy: -146.703485 where: bonds (distance) C4'-P energy: -23.170 bonds (distance) P-C4' energy: -29.103 flat angles C4'-P-C4' energy: -29.862 flat angles P-C4'-P energy: -18.837 tors. eta vs tors. theta energy: -45.732 Dist. restrs. and SS energy: 0.878 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 100 Temperature: 0.950000 Total energy: -465.462859 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -465.462859 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -465.855691 (E_RNA) where: Base-Base interactions energy: -327.607 where: short stacking energy: -138.626 Base-Backbone interact. energy: -0.800 local terms energy: -137.449346 where: bonds (distance) C4'-P energy: -22.834 bonds (distance) P-C4' energy: -31.263 flat angles C4'-P-C4' energy: -31.131 flat angles P-C4'-P energy: -13.658 tors. eta vs tors. theta energy: -38.563 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: 3, replica: 8 ===================================== Write number: 100 Temperature: 1.000000 Total energy: -445.223202 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -445.223202 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -446.370977 (E_RNA) where: Base-Base interactions energy: -308.555 where: short stacking energy: -126.262 Base-Backbone interact. energy: -0.251 local terms energy: -137.564314 where: bonds (distance) C4'-P energy: -31.478 bonds (distance) P-C4' energy: -23.256 flat angles C4'-P-C4' energy: -27.826 flat angles P-C4'-P energy: -17.170 tors. eta vs tors. theta energy: -37.835 Dist. restrs. and SS energy: 1.148 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 100 Temperature: 1.050000 Total energy: -447.137015 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -447.137015 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -447.268422 (E_RNA) where: Base-Base interactions energy: -306.738 where: short stacking energy: -134.030 Base-Backbone interact. energy: -0.406 local terms energy: -140.123737 where: bonds (distance) C4'-P energy: -29.711 bonds (distance) P-C4' energy: -27.951 flat angles C4'-P-C4' energy: -26.796 flat angles P-C4'-P energy: -19.809 tors. eta vs tors. theta energy: -35.856 Dist. restrs. and SS energy: 0.131 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 100 Temperature: 1.100000 Total energy: -433.286273 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -433.286273 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -433.648950 (E_RNA) where: Base-Base interactions energy: -286.476 where: short stacking energy: -127.983 Base-Backbone interact. energy: -0.316 local terms energy: -146.857108 where: bonds (distance) C4'-P energy: -27.326 bonds (distance) P-C4' energy: -28.437 flat angles C4'-P-C4' energy: -30.069 flat angles P-C4'-P energy: -19.505 tors. eta vs tors. theta energy: -41.519 Dist. restrs. and SS energy: 0.363 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 100 Temperature: 1.150000 Total energy: -415.471729 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -415.471729 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -416.046241 (E_RNA) where: Base-Base interactions energy: -291.107 where: short stacking energy: -122.454 Base-Backbone interact. energy: -0.226 local terms energy: -124.712931 where: bonds (distance) C4'-P energy: -17.365 bonds (distance) P-C4' energy: -25.776 flat angles C4'-P-C4' energy: -20.850 flat angles P-C4'-P energy: -18.530 tors. eta vs tors. theta energy: -42.192 Dist. restrs. and SS energy: 0.575 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 100 Temperature: 1.200000 Total energy: -385.440085 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -385.440085 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -385.600565 (E_RNA) where: Base-Base interactions energy: -268.014 where: short stacking energy: -133.024 Base-Backbone interact. energy: -0.106 local terms energy: -117.480873 where: bonds (distance) C4'-P energy: -20.265 bonds (distance) P-C4' energy: -17.014 flat angles C4'-P-C4' energy: -25.841 flat angles P-C4'-P energy: -19.918 tors. eta vs tors. theta energy: -34.443 Dist. restrs. and SS energy: 0.160 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 100 Temperature: 1.250000 Total energy: -398.041546 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -398.041546 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -398.189233 (E_RNA) where: Base-Base interactions energy: -256.747 where: short stacking energy: -118.302 Base-Backbone interact. energy: -0.111 local terms energy: -141.330858 where: bonds (distance) C4'-P energy: -24.320 bonds (distance) P-C4' energy: -25.836 flat angles C4'-P-C4' energy: -29.845 flat angles P-C4'-P energy: -23.901 tors. eta vs tors. theta energy: -37.428 Dist. restrs. and SS energy: 0.148 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 100 Temperature: 1.300000 Total energy: -361.700277 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -361.700277 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -362.119573 (E_RNA) where: Base-Base interactions energy: -240.798 where: short stacking energy: -115.267 Base-Backbone interact. energy: -0.134 local terms energy: -121.187808 where: bonds (distance) C4'-P energy: -18.086 bonds (distance) P-C4' energy: -25.869 flat angles C4'-P-C4' energy: -26.933 flat angles P-C4'-P energy: -17.439 tors. eta vs tors. theta energy: -32.862 Dist. restrs. and SS energy: 0.419 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 100 Temperature: 1.350000 Total energy: -365.143316 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -365.143316 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -367.357896 (E_RNA) where: Base-Base interactions energy: -247.495 where: short stacking energy: -118.712 Base-Backbone interact. energy: 0.144 local terms energy: -120.007210 where: bonds (distance) C4'-P energy: -21.726 bonds (distance) P-C4' energy: -16.126 flat angles C4'-P-C4' energy: -29.228 flat angles P-C4'-P energy: -17.288 tors. eta vs tors. theta energy: -35.640 Dist. restrs. and SS energy: 2.215 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 101 Temperature: 0.900000 Total energy: -473.761724 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -473.761724 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -475.005354 (E_RNA) where: Base-Base interactions energy: -323.979 where: short stacking energy: -152.787 Base-Backbone interact. energy: -0.005 local terms energy: -151.021517 where: bonds (distance) C4'-P energy: -23.169 bonds (distance) P-C4' energy: -31.410 flat angles C4'-P-C4' energy: -31.865 flat angles P-C4'-P energy: -18.865 tors. eta vs tors. theta energy: -45.713 Dist. restrs. and SS energy: 1.244 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 101 Temperature: 0.950000 Total energy: -471.755899 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -471.755899 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -471.813171 (E_RNA) where: Base-Base interactions energy: -340.687 where: short stacking energy: -150.266 Base-Backbone interact. energy: -0.061 local terms energy: -131.064975 where: bonds (distance) C4'-P energy: -19.277 bonds (distance) P-C4' energy: -24.167 flat angles C4'-P-C4' energy: -26.711 flat angles P-C4'-P energy: -19.634 tors. eta vs tors. theta energy: -41.276 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: 8 ===================================== Write number: 101 Temperature: 1.000000 Total energy: -447.922369 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -447.922369 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -448.591093 (E_RNA) where: Base-Base interactions energy: -312.843 where: short stacking energy: -139.532 Base-Backbone interact. energy: -0.764 local terms energy: -134.983780 where: bonds (distance) C4'-P energy: -18.297 bonds (distance) P-C4' energy: -25.580 flat angles C4'-P-C4' energy: -29.768 flat angles P-C4'-P energy: -21.727 tors. eta vs tors. theta energy: -39.611 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: 4, replica: 2 ===================================== Write number: 101 Temperature: 1.050000 Total energy: -444.195556 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -444.195556 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -444.663504 (E_RNA) where: Base-Base interactions energy: -300.859 where: short stacking energy: -136.467 Base-Backbone interact. energy: -0.813 local terms energy: -142.992219 where: bonds (distance) C4'-P energy: -24.596 bonds (distance) P-C4' energy: -27.173 flat angles C4'-P-C4' energy: -30.037 flat angles P-C4'-P energy: -22.461 tors. eta vs tors. theta energy: -38.725 Dist. restrs. and SS energy: 0.468 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 101 Temperature: 1.100000 Total energy: -425.735891 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -425.735891 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -426.300988 (E_RNA) where: Base-Base interactions energy: -293.985 where: short stacking energy: -135.840 Base-Backbone interact. energy: -0.002 local terms energy: -132.313742 where: bonds (distance) C4'-P energy: -18.690 bonds (distance) P-C4' energy: -30.332 flat angles C4'-P-C4' energy: -26.938 flat angles P-C4'-P energy: -15.016 tors. eta vs tors. theta energy: -41.338 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: 6, replica: 6 ===================================== Write number: 101 Temperature: 1.150000 Total energy: -394.806356 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -394.806356 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -395.836374 (E_RNA) where: Base-Base interactions energy: -262.093 where: short stacking energy: -121.536 Base-Backbone interact. energy: -0.172 local terms energy: -133.570965 where: bonds (distance) C4'-P energy: -24.983 bonds (distance) P-C4' energy: -27.103 flat angles C4'-P-C4' energy: -28.964 flat angles P-C4'-P energy: -16.049 tors. eta vs tors. theta energy: -36.471 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: 1 ===================================== Write number: 101 Temperature: 1.200000 Total energy: -406.009935 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -406.009935 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -406.105907 (E_RNA) where: Base-Base interactions energy: -282.434 where: short stacking energy: -128.769 Base-Backbone interact. energy: -0.069 local terms energy: -123.602194 where: bonds (distance) C4'-P energy: -15.272 bonds (distance) P-C4' energy: -22.440 flat angles C4'-P-C4' energy: -27.726 flat angles P-C4'-P energy: -20.661 tors. eta vs tors. theta energy: -37.502 Dist. restrs. and SS energy: 0.096 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 101 Temperature: 1.250000 Total energy: -355.962705 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -355.962705 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -356.673526 (E_RNA) where: Base-Base interactions energy: -238.873 where: short stacking energy: -102.665 Base-Backbone interact. energy: -1.073 local terms energy: -116.727800 where: bonds (distance) C4'-P energy: -28.308 bonds (distance) P-C4' energy: -18.860 flat angles C4'-P-C4' energy: -24.081 flat angles P-C4'-P energy: -18.781 tors. eta vs tors. theta energy: -26.697 Dist. restrs. and SS energy: 0.711 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 101 Temperature: 1.300000 Total energy: -400.480540 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -400.480540 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -400.914440 (E_RNA) where: Base-Base interactions energy: -270.122 where: short stacking energy: -116.632 Base-Backbone interact. energy: -0.105 local terms energy: -130.687451 where: bonds (distance) C4'-P energy: -20.561 bonds (distance) P-C4' energy: -21.716 flat angles C4'-P-C4' energy: -29.614 flat angles P-C4'-P energy: -20.500 tors. eta vs tors. theta energy: -38.296 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: 10, replica: 4 ===================================== Write number: 101 Temperature: 1.350000 Total energy: -343.864466 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -343.864466 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -344.699344 (E_RNA) where: Base-Base interactions energy: -224.008 where: short stacking energy: -100.993 Base-Backbone interact. energy: -0.244 local terms energy: -120.447242 where: bonds (distance) C4'-P energy: -22.591 bonds (distance) P-C4' energy: -27.074 flat angles C4'-P-C4' energy: -29.938 flat angles P-C4'-P energy: -12.232 tors. eta vs tors. theta energy: -28.613 Dist. restrs. and SS energy: 0.835 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 102 Temperature: 0.900000 Total energy: -474.685997 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -474.685997 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -474.925645 (E_RNA) where: Base-Base interactions energy: -326.169 where: short stacking energy: -141.387 Base-Backbone interact. energy: -0.127 local terms energy: -148.630159 where: bonds (distance) C4'-P energy: -27.028 bonds (distance) P-C4' energy: -27.043 flat angles C4'-P-C4' energy: -29.940 flat angles P-C4'-P energy: -21.938 tors. eta vs tors. theta energy: -42.681 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: 2, replica: 3 ===================================== Write number: 102 Temperature: 0.950000 Total energy: -474.898898 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -474.898898 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -476.762722 (E_RNA) where: Base-Base interactions energy: -317.994 where: short stacking energy: -151.901 Base-Backbone interact. energy: -0.307 local terms energy: -158.462118 where: bonds (distance) C4'-P energy: -29.552 bonds (distance) P-C4' energy: -28.405 flat angles C4'-P-C4' energy: -30.440 flat angles P-C4'-P energy: -22.929 tors. eta vs tors. theta energy: -47.135 Dist. restrs. and SS energy: 1.864 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 102 Temperature: 1.000000 Total energy: -458.334639 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -458.334639 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -460.576433 (E_RNA) where: Base-Base interactions energy: -318.668 where: short stacking energy: -131.976 Base-Backbone interact. energy: 0.338 local terms energy: -142.246252 where: bonds (distance) C4'-P energy: -30.775 bonds (distance) P-C4' energy: -22.105 flat angles C4'-P-C4' energy: -26.285 flat angles P-C4'-P energy: -27.323 tors. eta vs tors. theta energy: -35.758 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: 4, replica: 8 ===================================== Write number: 102 Temperature: 1.050000 Total energy: -460.984611 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -460.984611 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -460.998645 (E_RNA) where: Base-Base interactions energy: -335.400 where: short stacking energy: -138.019 Base-Backbone interact. energy: -0.245 local terms energy: -125.353779 where: bonds (distance) C4'-P energy: -18.137 bonds (distance) P-C4' energy: -24.939 flat angles C4'-P-C4' energy: -27.751 flat angles P-C4'-P energy: -20.754 tors. eta vs tors. theta energy: -33.773 Dist. restrs. and SS energy: 0.014 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 102 Temperature: 1.100000 Total energy: -440.834020 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -440.834020 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -441.246863 (E_RNA) where: Base-Base interactions energy: -298.895 where: short stacking energy: -143.728 Base-Backbone interact. energy: -1.855 local terms energy: -140.496153 where: bonds (distance) C4'-P energy: -26.696 bonds (distance) P-C4' energy: -24.900 flat angles C4'-P-C4' energy: -29.915 flat angles P-C4'-P energy: -16.888 tors. eta vs tors. theta energy: -42.098 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: 6, replica: 6 ===================================== Write number: 102 Temperature: 1.150000 Total energy: -416.610546 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -416.610546 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -419.036996 (E_RNA) where: Base-Base interactions energy: -290.104 where: short stacking energy: -126.521 Base-Backbone interact. energy: -0.137 local terms energy: -128.796078 where: bonds (distance) C4'-P energy: -13.241 bonds (distance) P-C4' energy: -25.403 flat angles C4'-P-C4' energy: -27.419 flat angles P-C4'-P energy: -17.338 tors. eta vs tors. theta energy: -45.394 Dist. restrs. and SS energy: 2.426 (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: 1 ===================================== Write number: 102 Temperature: 1.200000 Total energy: -414.897953 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -414.897953 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -415.794457 (E_RNA) where: Base-Base interactions energy: -273.289 where: short stacking energy: -127.298 Base-Backbone interact. energy: -0.010 local terms energy: -142.495901 where: bonds (distance) C4'-P energy: -28.584 bonds (distance) P-C4' energy: -21.672 flat angles C4'-P-C4' energy: -26.666 flat angles P-C4'-P energy: -20.117 tors. eta vs tors. theta energy: -45.457 Dist. restrs. and SS energy: 0.897 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 102 Temperature: 1.250000 Total energy: -362.174711 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -362.174711 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -362.722522 (E_RNA) where: Base-Base interactions energy: -231.099 where: short stacking energy: -96.891 Base-Backbone interact. energy: -0.313 local terms energy: -131.310897 where: bonds (distance) C4'-P energy: -26.390 bonds (distance) P-C4' energy: -28.949 flat angles C4'-P-C4' energy: -28.013 flat angles P-C4'-P energy: -15.928 tors. eta vs tors. theta energy: -32.031 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: 4 ===================================== Write number: 102 Temperature: 1.300000 Total energy: -350.114935 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -350.114935 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -350.737505 (E_RNA) where: Base-Base interactions energy: -227.343 where: short stacking energy: -101.775 Base-Backbone interact. energy: -0.747 local terms energy: -122.647981 where: bonds (distance) C4'-P energy: -23.678 bonds (distance) P-C4' energy: -19.442 flat angles C4'-P-C4' energy: -23.146 flat angles P-C4'-P energy: -23.422 tors. eta vs tors. theta energy: -32.960 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: 5 ===================================== Write number: 102 Temperature: 1.350000 Total energy: -372.708238 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -372.708238 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -372.951652 (E_RNA) where: Base-Base interactions energy: -262.784 where: short stacking energy: -115.722 Base-Backbone interact. energy: -0.289 local terms energy: -109.878814 where: bonds (distance) C4'-P energy: -17.835 bonds (distance) P-C4' energy: -17.401 flat angles C4'-P-C4' energy: -27.993 flat angles P-C4'-P energy: -14.019 tors. eta vs tors. theta energy: -32.631 Dist. restrs. and SS energy: 0.243 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 103 Temperature: 0.900000 Total energy: -478.845509 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -478.845509 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.993790 (E_RNA) where: Base-Base interactions energy: -328.815 where: short stacking energy: -139.284 Base-Backbone interact. energy: -0.594 local terms energy: -149.585254 where: bonds (distance) C4'-P energy: -24.472 bonds (distance) P-C4' energy: -28.710 flat angles C4'-P-C4' energy: -31.126 flat angles P-C4'-P energy: -24.228 tors. eta vs tors. theta energy: -41.049 Dist. restrs. and SS energy: 0.148 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 103 Temperature: 0.950000 Total energy: -459.416344 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -459.416344 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -459.731361 (E_RNA) where: Base-Base interactions energy: -302.509 where: short stacking energy: -128.965 Base-Backbone interact. energy: -0.239 local terms energy: -156.983122 where: bonds (distance) C4'-P energy: -30.507 bonds (distance) P-C4' energy: -28.341 flat angles C4'-P-C4' energy: -30.279 flat angles P-C4'-P energy: -26.199 tors. eta vs tors. theta energy: -41.657 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: 3, replica: 3 ===================================== Write number: 103 Temperature: 1.000000 Total energy: -458.647126 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -458.647126 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -458.713742 (E_RNA) where: Base-Base interactions energy: -315.871 where: short stacking energy: -138.319 Base-Backbone interact. energy: -0.421 local terms energy: -142.421562 where: bonds (distance) C4'-P energy: -23.728 bonds (distance) P-C4' energy: -26.277 flat angles C4'-P-C4' energy: -28.664 flat angles P-C4'-P energy: -17.462 tors. eta vs tors. theta energy: -46.291 Dist. restrs. and SS energy: 0.067 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 103 Temperature: 1.050000 Total energy: -452.709747 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -452.709747 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -453.274904 (E_RNA) where: Base-Base interactions energy: -319.616 where: short stacking energy: -145.382 Base-Backbone interact. energy: -0.540 local terms energy: -133.118350 where: bonds (distance) C4'-P energy: -26.183 bonds (distance) P-C4' energy: -27.016 flat angles C4'-P-C4' energy: -26.172 flat angles P-C4'-P energy: -15.984 tors. eta vs tors. theta energy: -37.764 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: 5, replica: 9 ===================================== Write number: 103 Temperature: 1.100000 Total energy: -447.985845 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -447.985845 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -448.116868 (E_RNA) where: Base-Base interactions energy: -314.520 where: short stacking energy: -140.068 Base-Backbone interact. energy: -0.613 local terms energy: -132.984276 where: bonds (distance) C4'-P energy: -22.229 bonds (distance) P-C4' energy: -24.839 flat angles C4'-P-C4' energy: -29.074 flat angles P-C4'-P energy: -17.831 tors. eta vs tors. theta energy: -39.011 Dist. restrs. and SS energy: 0.131 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 103 Temperature: 1.150000 Total energy: -413.228022 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -413.228022 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -413.532533 (E_RNA) where: Base-Base interactions energy: -283.697 where: short stacking energy: -135.069 Base-Backbone interact. energy: -0.185 local terms energy: -129.650210 where: bonds (distance) C4'-P energy: -21.816 bonds (distance) P-C4' energy: -22.148 flat angles C4'-P-C4' energy: -29.003 flat angles P-C4'-P energy: -18.989 tors. eta vs tors. theta energy: -37.695 Dist. restrs. and SS energy: 0.305 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 103 Temperature: 1.200000 Total energy: -397.716735 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -397.716735 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -401.523597 (E_RNA) where: Base-Base interactions energy: -277.293 where: short stacking energy: -130.088 Base-Backbone interact. energy: -0.503 local terms energy: -123.727490 where: bonds (distance) C4'-P energy: -22.525 bonds (distance) P-C4' energy: -18.153 flat angles C4'-P-C4' energy: -30.901 flat angles P-C4'-P energy: -10.510 tors. eta vs tors. theta energy: -41.639 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: 8, replica: 10 ===================================== Write number: 103 Temperature: 1.250000 Total energy: -367.714098 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -367.714098 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -369.433112 (E_RNA) where: Base-Base interactions energy: -254.337 where: short stacking energy: -116.126 Base-Backbone interact. energy: -0.499 local terms energy: -114.597548 where: bonds (distance) C4'-P energy: -19.578 bonds (distance) P-C4' energy: -19.858 flat angles C4'-P-C4' energy: -21.584 flat angles P-C4'-P energy: -23.419 tors. eta vs tors. theta energy: -30.159 Dist. restrs. and SS energy: 1.719 (S_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: 103 Temperature: 1.300000 Total energy: -359.312512 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -359.312512 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -359.496794 (E_RNA) where: Base-Base interactions energy: -238.310 where: short stacking energy: -108.262 Base-Backbone interact. energy: -0.189 local terms energy: -120.997612 where: bonds (distance) C4'-P energy: -26.167 bonds (distance) P-C4' energy: -21.437 flat angles C4'-P-C4' energy: -30.384 flat angles P-C4'-P energy: -15.216 tors. eta vs tors. theta energy: -27.793 Dist. restrs. and SS energy: 0.184 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 103 Temperature: 1.350000 Total energy: -368.273859 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -368.273859 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -368.974192 (E_RNA) where: Base-Base interactions energy: -257.732 where: short stacking energy: -116.154 Base-Backbone interact. energy: -0.049 local terms energy: -111.193223 where: bonds (distance) C4'-P energy: -16.237 bonds (distance) P-C4' energy: -21.389 flat angles C4'-P-C4' energy: -26.129 flat angles P-C4'-P energy: -10.170 tors. eta vs tors. theta energy: -37.269 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: 1, replica: 7 ===================================== Write number: 104 Temperature: 0.900000 Total energy: -476.529758 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.529758 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -476.633544 (E_RNA) where: Base-Base interactions energy: -331.471 where: short stacking energy: -145.461 Base-Backbone interact. energy: -0.485 local terms energy: -144.678290 where: bonds (distance) C4'-P energy: -26.114 bonds (distance) P-C4' energy: -23.475 flat angles C4'-P-C4' energy: -29.572 flat angles P-C4'-P energy: -24.868 tors. eta vs tors. theta energy: -40.648 Dist. restrs. and SS energy: 0.104 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 104 Temperature: 0.950000 Total energy: -471.190481 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -471.190481 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -471.315432 (E_RNA) where: Base-Base interactions energy: -329.331 where: short stacking energy: -142.781 Base-Backbone interact. energy: -0.531 local terms energy: -141.454241 where: bonds (distance) C4'-P energy: -22.680 bonds (distance) P-C4' energy: -29.980 flat angles C4'-P-C4' energy: -31.010 flat angles P-C4'-P energy: -17.420 tors. eta vs tors. theta energy: -40.364 Dist. restrs. and SS energy: 0.125 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 104 Temperature: 1.000000 Total energy: -466.639397 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -466.639397 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -468.079159 (E_RNA) where: Base-Base interactions energy: -322.899 where: short stacking energy: -144.950 Base-Backbone interact. energy: -0.415 local terms energy: -144.766008 where: bonds (distance) C4'-P energy: -22.831 bonds (distance) P-C4' energy: -28.643 flat angles C4'-P-C4' energy: -27.672 flat angles P-C4'-P energy: -20.494 tors. eta vs tors. theta energy: -45.126 Dist. restrs. and SS energy: 1.440 (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: 8 ===================================== Write number: 104 Temperature: 1.050000 Total energy: -451.853392 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -451.853392 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -451.946289 (E_RNA) where: Base-Base interactions energy: -319.538 where: short stacking energy: -132.521 Base-Backbone interact. energy: -0.210 local terms energy: -132.198370 where: bonds (distance) C4'-P energy: -23.577 bonds (distance) P-C4' energy: -23.771 flat angles C4'-P-C4' energy: -26.978 flat angles P-C4'-P energy: -21.982 tors. eta vs tors. theta energy: -35.891 Dist. restrs. and SS energy: 0.093 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 104 Temperature: 1.100000 Total energy: -432.443753 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -432.443753 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -433.940074 (E_RNA) where: Base-Base interactions energy: -297.769 where: short stacking energy: -137.074 Base-Backbone interact. energy: -0.625 local terms energy: -135.545446 where: bonds (distance) C4'-P energy: -28.042 bonds (distance) P-C4' energy: -26.542 flat angles C4'-P-C4' energy: -24.817 flat angles P-C4'-P energy: -17.797 tors. eta vs tors. theta energy: -38.347 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: 6, replica: 9 ===================================== Write number: 104 Temperature: 1.150000 Total energy: -440.358898 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -440.358898 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -440.527691 (E_RNA) where: Base-Base interactions energy: -310.296 where: short stacking energy: -132.778 Base-Backbone interact. energy: 3.266 local terms energy: -133.497703 where: bonds (distance) C4'-P energy: -22.871 bonds (distance) P-C4' energy: -28.027 flat angles C4'-P-C4' energy: -22.978 flat angles P-C4'-P energy: -19.482 tors. eta vs tors. theta energy: -40.140 Dist. restrs. and SS energy: 0.169 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 104 Temperature: 1.200000 Total energy: -400.977010 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -400.977010 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -401.261524 (E_RNA) where: Base-Base interactions energy: -278.007 where: short stacking energy: -133.352 Base-Backbone interact. energy: 0.671 local terms energy: -123.925693 where: bonds (distance) C4'-P energy: -18.434 bonds (distance) P-C4' energy: -20.081 flat angles C4'-P-C4' energy: -24.950 flat angles P-C4'-P energy: -21.592 tors. eta vs tors. theta energy: -38.870 Dist. restrs. and SS energy: 0.285 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 104 Temperature: 1.250000 Total energy: -369.451141 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -369.451141 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -371.174875 (E_RNA) where: Base-Base interactions energy: -246.436 where: short stacking energy: -112.476 Base-Backbone interact. energy: 0.204 local terms energy: -124.942799 where: bonds (distance) C4'-P energy: -23.728 bonds (distance) P-C4' energy: -25.790 flat angles C4'-P-C4' energy: -25.438 flat angles P-C4'-P energy: -22.170 tors. eta vs tors. theta energy: -27.816 Dist. restrs. and SS energy: 1.724 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 104 Temperature: 1.300000 Total energy: -359.709627 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -359.709627 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -361.312499 (E_RNA) where: Base-Base interactions energy: -244.280 where: short stacking energy: -107.940 Base-Backbone interact. energy: -0.152 local terms energy: -116.880495 where: bonds (distance) C4'-P energy: -26.332 bonds (distance) P-C4' energy: -24.211 flat angles C4'-P-C4' energy: -28.053 flat angles P-C4'-P energy: -16.197 tors. eta vs tors. theta energy: -22.088 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: 10, replica: 4 ===================================== Write number: 104 Temperature: 1.350000 Total energy: -351.698032 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -351.698032 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -352.705407 (E_RNA) where: Base-Base interactions energy: -239.779 where: short stacking energy: -119.385 Base-Backbone interact. energy: -0.236 local terms energy: -112.690777 where: bonds (distance) C4'-P energy: -17.418 bonds (distance) P-C4' energy: -19.894 flat angles C4'-P-C4' energy: -23.635 flat angles P-C4'-P energy: -16.573 tors. eta vs tors. theta energy: -35.171 Dist. restrs. and SS energy: 1.007 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 105 Temperature: 0.900000 Total energy: -477.490595 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.490595 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.597554 (E_RNA) where: Base-Base interactions energy: -326.050 where: short stacking energy: -143.220 Base-Backbone interact. energy: -0.301 local terms energy: -151.245984 where: bonds (distance) C4'-P energy: -28.896 bonds (distance) P-C4' energy: -26.289 flat angles C4'-P-C4' energy: -31.205 flat angles P-C4'-P energy: -24.160 tors. eta vs tors. theta energy: -40.695 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: 2 ===================================== Write number: 105 Temperature: 0.950000 Total energy: -447.646071 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -447.646071 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -447.761037 (E_RNA) where: Base-Base interactions energy: -302.978 where: short stacking energy: -136.098 Base-Backbone interact. energy: -0.111 local terms energy: -144.672490 where: bonds (distance) C4'-P energy: -30.867 bonds (distance) P-C4' energy: -27.517 flat angles C4'-P-C4' energy: -28.198 flat angles P-C4'-P energy: -16.696 tors. eta vs tors. theta energy: -41.394 Dist. restrs. and SS energy: 0.115 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 105 Temperature: 1.000000 Total energy: -443.701258 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -443.701258 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -443.763900 (E_RNA) where: Base-Base interactions energy: -294.333 where: short stacking energy: -139.602 Base-Backbone interact. energy: -0.753 local terms energy: -148.677419 where: bonds (distance) C4'-P energy: -28.986 bonds (distance) P-C4' energy: -29.932 flat angles C4'-P-C4' energy: -28.719 flat angles P-C4'-P energy: -19.019 tors. eta vs tors. theta energy: -42.022 Dist. restrs. and SS energy: 0.063 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 105 Temperature: 1.050000 Total energy: -448.244244 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -448.244244 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -448.326484 (E_RNA) where: Base-Base interactions energy: -316.190 where: short stacking energy: -120.352 Base-Backbone interact. energy: -0.288 local terms energy: -131.848770 where: bonds (distance) C4'-P energy: -26.392 bonds (distance) P-C4' energy: -24.722 flat angles C4'-P-C4' energy: -28.761 flat angles P-C4'-P energy: -18.357 tors. eta vs tors. theta energy: -33.616 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: 1 ===================================== Write number: 105 Temperature: 1.100000 Total energy: -385.152063 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -385.152063 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -385.252484 (E_RNA) where: Base-Base interactions energy: -256.073 where: short stacking energy: -118.841 Base-Backbone interact. energy: -0.138 local terms energy: -129.041897 where: bonds (distance) C4'-P energy: -23.382 bonds (distance) P-C4' energy: -23.606 flat angles C4'-P-C4' energy: -29.935 flat angles P-C4'-P energy: -20.178 tors. eta vs tors. theta energy: -31.941 Dist. restrs. and SS energy: 0.100 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 105 Temperature: 1.150000 Total energy: -421.985047 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -421.985047 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -422.370297 (E_RNA) where: Base-Base interactions energy: -279.009 where: short stacking energy: -131.506 Base-Backbone interact. energy: -0.019 local terms energy: -143.342253 where: bonds (distance) C4'-P energy: -26.014 bonds (distance) P-C4' energy: -27.058 flat angles C4'-P-C4' energy: -29.260 flat angles P-C4'-P energy: -18.096 tors. eta vs tors. theta energy: -42.913 Dist. restrs. and SS energy: 0.385 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 105 Temperature: 1.200000 Total energy: -415.121682 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -415.121682 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -415.257814 (E_RNA) where: Base-Base interactions energy: -274.666 where: short stacking energy: -139.965 Base-Backbone interact. energy: -0.003 local terms energy: -140.588503 where: bonds (distance) C4'-P energy: -19.936 bonds (distance) P-C4' energy: -24.582 flat angles C4'-P-C4' energy: -31.199 flat angles P-C4'-P energy: -17.736 tors. eta vs tors. theta energy: -47.135 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: 5 ===================================== Write number: 105 Temperature: 1.250000 Total energy: -414.884307 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -414.884307 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -415.707124 (E_RNA) where: Base-Base interactions energy: -279.781 where: short stacking energy: -129.232 Base-Backbone interact. energy: 0.197 local terms energy: -136.123093 where: bonds (distance) C4'-P energy: -29.723 bonds (distance) P-C4' energy: -23.315 flat angles C4'-P-C4' energy: -26.003 flat angles P-C4'-P energy: -19.599 tors. eta vs tors. theta energy: -37.484 Dist. restrs. and SS energy: 0.823 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 105 Temperature: 1.300000 Total energy: -350.606299 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -350.606299 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -352.093754 (E_RNA) where: Base-Base interactions energy: -233.895 where: short stacking energy: -112.793 Base-Backbone interact. energy: -0.201 local terms energy: -117.998341 where: bonds (distance) C4'-P energy: -19.322 bonds (distance) P-C4' energy: -24.614 flat angles C4'-P-C4' energy: -24.746 flat angles P-C4'-P energy: -17.575 tors. eta vs tors. theta energy: -31.740 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: 10, replica: 4 ===================================== Write number: 105 Temperature: 1.350000 Total energy: -356.485813 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -356.485813 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -359.389735 (E_RNA) where: Base-Base interactions energy: -230.963 where: short stacking energy: -111.968 Base-Backbone interact. energy: 0.206 local terms energy: -128.632527 where: bonds (distance) C4'-P energy: -24.792 bonds (distance) P-C4' energy: -22.805 flat angles C4'-P-C4' energy: -27.280 flat angles P-C4'-P energy: -20.344 tors. eta vs tors. theta energy: -33.412 Dist. restrs. and SS energy: 2.904 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 106 Temperature: 0.900000 Total energy: -473.371636 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -473.371636 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -474.617264 (E_RNA) where: Base-Base interactions energy: -325.720 where: short stacking energy: -140.316 Base-Backbone interact. energy: -0.552 local terms energy: -148.345146 where: bonds (distance) C4'-P energy: -24.138 bonds (distance) P-C4' energy: -27.795 flat angles C4'-P-C4' energy: -29.154 flat angles P-C4'-P energy: -24.002 tors. eta vs tors. theta energy: -43.256 Dist. restrs. and SS energy: 1.246 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 106 Temperature: 0.950000 Total energy: -473.766607 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -473.766607 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -474.115049 (E_RNA) where: Base-Base interactions energy: -334.085 where: short stacking energy: -143.596 Base-Backbone interact. energy: -0.031 local terms energy: -139.999196 where: bonds (distance) C4'-P energy: -29.904 bonds (distance) P-C4' energy: -23.903 flat angles C4'-P-C4' energy: -24.309 flat angles P-C4'-P energy: -23.002 tors. eta vs tors. theta energy: -38.882 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: 3, replica: 3 ===================================== Write number: 106 Temperature: 1.000000 Total energy: -454.585167 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -454.585167 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -454.691305 (E_RNA) where: Base-Base interactions energy: -301.279 where: short stacking energy: -139.201 Base-Backbone interact. energy: -0.003 local terms energy: -153.409504 where: bonds (distance) C4'-P energy: -28.580 bonds (distance) P-C4' energy: -26.153 flat angles C4'-P-C4' energy: -32.471 flat angles P-C4'-P energy: -21.467 tors. eta vs tors. theta energy: -44.738 Dist. restrs. and SS energy: 0.106 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 106 Temperature: 1.050000 Total energy: -463.396699 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -463.396699 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -463.603349 (E_RNA) where: Base-Base interactions energy: -312.140 where: short stacking energy: -144.297 Base-Backbone interact. energy: -0.383 local terms energy: -151.080209 where: bonds (distance) C4'-P energy: -27.873 bonds (distance) P-C4' energy: -27.064 flat angles C4'-P-C4' energy: -30.071 flat angles P-C4'-P energy: -21.554 tors. eta vs tors. theta energy: -44.518 Dist. restrs. and SS energy: 0.207 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 106 Temperature: 1.100000 Total energy: -420.882827 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -420.882827 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -421.158031 (E_RNA) where: Base-Base interactions energy: -286.063 where: short stacking energy: -134.431 Base-Backbone interact. energy: -0.023 local terms energy: -135.071831 where: bonds (distance) C4'-P energy: -24.338 bonds (distance) P-C4' energy: -24.471 flat angles C4'-P-C4' energy: -27.605 flat angles P-C4'-P energy: -17.651 tors. eta vs tors. theta energy: -41.006 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: 106 Temperature: 1.150000 Total energy: -414.307167 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -414.307167 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -414.522092 (E_RNA) where: Base-Base interactions energy: -289.694 where: short stacking energy: -121.395 Base-Backbone interact. energy: -0.558 local terms energy: -124.269468 where: bonds (distance) C4'-P energy: -26.906 bonds (distance) P-C4' energy: -21.126 flat angles C4'-P-C4' energy: -25.620 flat angles P-C4'-P energy: -22.042 tors. eta vs tors. theta energy: -28.576 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: 9 ===================================== Write number: 106 Temperature: 1.200000 Total energy: -378.709961 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -378.709961 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -379.859673 (E_RNA) where: Base-Base interactions energy: -262.333 where: short stacking energy: -116.455 Base-Backbone interact. energy: -1.103 local terms energy: -116.423752 where: bonds (distance) C4'-P energy: -25.939 bonds (distance) P-C4' energy: -15.663 flat angles C4'-P-C4' energy: -28.747 flat angles P-C4'-P energy: -10.548 tors. eta vs tors. theta energy: -35.527 Dist. restrs. and SS energy: 1.150 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 106 Temperature: 1.250000 Total energy: -355.180485 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -355.180485 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -355.695977 (E_RNA) where: Base-Base interactions energy: -227.194 where: short stacking energy: -106.510 Base-Backbone interact. energy: -0.125 local terms energy: -128.377097 where: bonds (distance) C4'-P energy: -23.999 bonds (distance) P-C4' energy: -21.634 flat angles C4'-P-C4' energy: -27.296 flat angles P-C4'-P energy: -23.184 tors. eta vs tors. theta energy: -32.264 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: 9, replica: 4 ===================================== Write number: 106 Temperature: 1.300000 Total energy: -352.601913 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -352.601913 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -352.866592 (E_RNA) where: Base-Base interactions energy: -235.869 where: short stacking energy: -116.064 Base-Backbone interact. energy: -0.058 local terms energy: -116.939469 where: bonds (distance) C4'-P energy: -19.124 bonds (distance) P-C4' energy: -22.320 flat angles C4'-P-C4' energy: -27.003 flat angles P-C4'-P energy: -15.285 tors. eta vs tors. theta energy: -33.206 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: 6 ===================================== Write number: 106 Temperature: 1.350000 Total energy: -358.491666 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -358.491666 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -360.888000 (E_RNA) where: Base-Base interactions energy: -245.314 where: short stacking energy: -102.865 Base-Backbone interact. energy: -0.058 local terms energy: -115.516252 where: bonds (distance) C4'-P energy: -27.255 bonds (distance) P-C4' energy: -15.851 flat angles C4'-P-C4' energy: -29.555 flat angles P-C4'-P energy: -12.935 tors. eta vs tors. theta energy: -29.920 Dist. restrs. and SS energy: 2.396 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 107 Temperature: 0.900000 Total energy: -471.219621 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -471.219621 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -473.153285 (E_RNA) where: Base-Base interactions energy: -317.691 where: short stacking energy: -137.907 Base-Backbone interact. energy: -0.591 local terms energy: -154.870702 where: bonds (distance) C4'-P energy: -25.157 bonds (distance) P-C4' energy: -32.779 flat angles C4'-P-C4' energy: -30.386 flat angles P-C4'-P energy: -20.416 tors. eta vs tors. theta energy: -46.133 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: 2, replica: 3 ===================================== Write number: 107 Temperature: 0.950000 Total energy: -457.225386 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -457.225386 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -457.327383 (E_RNA) where: Base-Base interactions energy: -310.759 where: short stacking energy: -143.124 Base-Backbone interact. energy: -0.009 local terms energy: -146.559313 where: bonds (distance) C4'-P energy: -28.383 bonds (distance) P-C4' energy: -27.260 flat angles C4'-P-C4' energy: -28.602 flat angles P-C4'-P energy: -19.043 tors. eta vs tors. theta energy: -43.272 Dist. restrs. and SS energy: 0.102 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 107 Temperature: 1.000000 Total energy: -458.888676 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -458.888676 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -459.185990 (E_RNA) where: Base-Base interactions energy: -316.700 where: short stacking energy: -131.227 Base-Backbone interact. energy: -0.225 local terms energy: -142.261598 where: bonds (distance) C4'-P energy: -26.962 bonds (distance) P-C4' energy: -26.097 flat angles C4'-P-C4' energy: -28.531 flat angles P-C4'-P energy: -20.151 tors. eta vs tors. theta energy: -40.521 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: 107 Temperature: 1.050000 Total energy: -440.541979 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -440.541979 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -440.614530 (E_RNA) where: Base-Base interactions energy: -308.289 where: short stacking energy: -125.074 Base-Backbone interact. energy: -0.493 local terms energy: -131.832172 where: bonds (distance) C4'-P energy: -24.464 bonds (distance) P-C4' energy: -25.493 flat angles C4'-P-C4' energy: -29.197 flat angles P-C4'-P energy: -16.446 tors. eta vs tors. theta energy: -36.232 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: 8 ===================================== Write number: 107 Temperature: 1.100000 Total energy: -443.702985 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -443.702985 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -443.907245 (E_RNA) where: Base-Base interactions energy: -306.603 where: short stacking energy: -138.545 Base-Backbone interact. energy: -0.131 local terms energy: -137.172702 where: bonds (distance) C4'-P energy: -24.650 bonds (distance) P-C4' energy: -17.757 flat angles C4'-P-C4' energy: -28.964 flat angles P-C4'-P energy: -23.948 tors. eta vs tors. theta energy: -41.853 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: 1 ===================================== Write number: 107 Temperature: 1.150000 Total energy: -435.051556 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -435.051556 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -435.342407 (E_RNA) where: Base-Base interactions energy: -301.285 where: short stacking energy: -130.667 Base-Backbone interact. energy: -0.372 local terms energy: -133.685743 where: bonds (distance) C4'-P energy: -24.222 bonds (distance) P-C4' energy: -22.742 flat angles C4'-P-C4' energy: -26.390 flat angles P-C4'-P energy: -25.398 tors. eta vs tors. theta energy: -34.934 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: 9 ===================================== Write number: 107 Temperature: 1.200000 Total energy: -371.112385 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -371.112385 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -371.879921 (E_RNA) where: Base-Base interactions energy: -253.236 where: short stacking energy: -119.335 Base-Backbone interact. energy: -0.216 local terms energy: -118.427527 where: bonds (distance) C4'-P energy: -21.748 bonds (distance) P-C4' energy: -24.732 flat angles C4'-P-C4' energy: -27.091 flat angles P-C4'-P energy: -13.811 tors. eta vs tors. theta energy: -31.046 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: 8, replica: 4 ===================================== Write number: 107 Temperature: 1.250000 Total energy: -364.088164 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -364.088164 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -365.934954 (E_RNA) where: Base-Base interactions energy: -257.665 where: short stacking energy: -107.614 Base-Backbone interact. energy: -0.754 local terms energy: -107.516108 where: bonds (distance) C4'-P energy: -10.554 bonds (distance) P-C4' energy: -14.870 flat angles C4'-P-C4' energy: -26.720 flat angles P-C4'-P energy: -18.395 tors. eta vs tors. theta energy: -36.978 Dist. restrs. and SS energy: 1.847 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 107 Temperature: 1.300000 Total energy: -376.619824 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -376.619824 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -376.739992 (E_RNA) where: Base-Base interactions energy: -271.853 where: short stacking energy: -123.952 Base-Backbone interact. energy: -0.110 local terms energy: -104.776870 where: bonds (distance) C4'-P energy: -12.462 bonds (distance) P-C4' energy: -22.402 flat angles C4'-P-C4' energy: -24.091 flat angles P-C4'-P energy: -9.453 tors. eta vs tors. theta energy: -36.369 Dist. restrs. and SS energy: 0.120 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 107 Temperature: 1.350000 Total energy: -361.224916 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -361.224916 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -361.245736 (E_RNA) where: Base-Base interactions energy: -239.136 where: short stacking energy: -112.931 Base-Backbone interact. energy: 0.661 local terms energy: -122.770605 where: bonds (distance) C4'-P energy: -21.471 bonds (distance) P-C4' energy: -20.615 flat angles C4'-P-C4' energy: -27.016 flat angles P-C4'-P energy: -19.026 tors. eta vs tors. theta energy: -34.642 Dist. restrs. and SS energy: 0.021 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 108 Temperature: 0.900000 Total energy: -455.923863 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -455.923863 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -456.466741 (E_RNA) where: Base-Base interactions energy: -313.405 where: short stacking energy: -139.547 Base-Backbone interact. energy: -0.606 local terms energy: -142.455463 where: bonds (distance) C4'-P energy: -28.113 bonds (distance) P-C4' energy: -26.861 flat angles C4'-P-C4' energy: -30.930 flat angles P-C4'-P energy: -20.536 tors. eta vs tors. theta energy: -36.016 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: 2, replica: 3 ===================================== Write number: 108 Temperature: 0.950000 Total energy: -455.763964 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -455.763964 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -456.122504 (E_RNA) where: Base-Base interactions energy: -314.201 where: short stacking energy: -145.456 Base-Backbone interact. energy: 0.308 local terms energy: -142.229670 where: bonds (distance) C4'-P energy: -26.375 bonds (distance) P-C4' energy: -25.246 flat angles C4'-P-C4' energy: -30.525 flat angles P-C4'-P energy: -18.311 tors. eta vs tors. theta energy: -41.772 Dist. restrs. and SS energy: 0.359 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 108 Temperature: 1.000000 Total energy: -451.966729 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -451.966729 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -452.088525 (E_RNA) where: Base-Base interactions energy: -304.010 where: short stacking energy: -147.161 Base-Backbone interact. energy: -0.012 local terms energy: -148.065989 where: bonds (distance) C4'-P energy: -24.779 bonds (distance) P-C4' energy: -23.539 flat angles C4'-P-C4' energy: -29.437 flat angles P-C4'-P energy: -27.257 tors. eta vs tors. theta energy: -43.053 Dist. restrs. and SS energy: 0.122 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 108 Temperature: 1.050000 Total energy: -448.198060 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -448.198060 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -448.268153 (E_RNA) where: Base-Base interactions energy: -303.751 where: short stacking energy: -140.038 Base-Backbone interact. energy: -0.002 local terms energy: -144.515250 where: bonds (distance) C4'-P energy: -22.161 bonds (distance) P-C4' energy: -27.462 flat angles C4'-P-C4' energy: -28.854 flat angles P-C4'-P energy: -17.570 tors. eta vs tors. theta energy: -48.468 Dist. restrs. and SS energy: 0.070 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 108 Temperature: 1.100000 Total energy: -441.729070 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -441.729070 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -441.785439 (E_RNA) where: Base-Base interactions energy: -312.314 where: short stacking energy: -129.740 Base-Backbone interact. energy: 0.262 local terms energy: -129.733068 where: bonds (distance) C4'-P energy: -19.742 bonds (distance) P-C4' energy: -26.744 flat angles C4'-P-C4' energy: -28.511 flat angles P-C4'-P energy: -20.383 tors. eta vs tors. theta energy: -34.353 Dist. restrs. and SS energy: 0.056 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 108 Temperature: 1.150000 Total energy: -430.152880 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -430.152880 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -432.657570 (E_RNA) where: Base-Base interactions energy: -296.065 where: short stacking energy: -145.311 Base-Backbone interact. energy: -0.308 local terms energy: -136.284333 where: bonds (distance) C4'-P energy: -21.003 bonds (distance) P-C4' energy: -26.030 flat angles C4'-P-C4' energy: -26.697 flat angles P-C4'-P energy: -20.710 tors. eta vs tors. theta energy: -41.845 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: 7, replica: 4 ===================================== Write number: 108 Temperature: 1.200000 Total energy: -382.027094 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -382.027094 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -382.162081 (E_RNA) where: Base-Base interactions energy: -264.532 where: short stacking energy: -118.627 Base-Backbone interact. energy: 0.600 local terms energy: -118.230307 where: bonds (distance) C4'-P energy: -16.399 bonds (distance) P-C4' energy: -17.680 flat angles C4'-P-C4' energy: -30.346 flat angles P-C4'-P energy: -14.364 tors. eta vs tors. theta energy: -39.441 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: 9 ===================================== Write number: 108 Temperature: 1.250000 Total energy: -359.828255 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -359.828255 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -360.023625 (E_RNA) where: Base-Base interactions energy: -241.003 where: short stacking energy: -112.995 Base-Backbone interact. energy: -0.354 local terms energy: -118.666474 where: bonds (distance) C4'-P energy: -19.706 bonds (distance) P-C4' energy: -21.175 flat angles C4'-P-C4' energy: -28.284 flat angles P-C4'-P energy: -22.993 tors. eta vs tors. theta energy: -26.508 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: 9, replica: 6 ===================================== Write number: 108 Temperature: 1.300000 Total energy: -352.850582 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -352.850582 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -352.865434 (E_RNA) where: Base-Base interactions energy: -239.961 where: short stacking energy: -107.607 Base-Backbone interact. energy: -0.831 local terms energy: -112.073498 where: bonds (distance) C4'-P energy: -18.211 bonds (distance) P-C4' energy: -26.651 flat angles C4'-P-C4' energy: -25.612 flat angles P-C4'-P energy: -17.485 tors. eta vs tors. theta energy: -24.115 Dist. restrs. and SS energy: 0.015 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 108 Temperature: 1.350000 Total energy: -343.917058 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -343.917058 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -344.624930 (E_RNA) where: Base-Base interactions energy: -219.275 where: short stacking energy: -113.211 Base-Backbone interact. energy: -0.460 local terms energy: -124.890311 where: bonds (distance) C4'-P energy: -23.023 bonds (distance) P-C4' energy: -23.956 flat angles C4'-P-C4' energy: -27.320 flat angles P-C4'-P energy: -19.912 tors. eta vs tors. theta energy: -30.680 Dist. restrs. and SS energy: 0.708 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 109 Temperature: 0.900000 Total energy: -470.112265 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -470.112265 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -471.866677 (E_RNA) where: Base-Base interactions energy: -330.833 where: short stacking energy: -150.645 Base-Backbone interact. energy: -0.413 local terms energy: -140.620712 where: bonds (distance) C4'-P energy: -27.368 bonds (distance) P-C4' energy: -22.742 flat angles C4'-P-C4' energy: -27.809 flat angles P-C4'-P energy: -18.016 tors. eta vs tors. theta energy: -44.685 Dist. restrs. and SS energy: 1.754 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 109 Temperature: 0.950000 Total energy: -463.577422 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -463.577422 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -463.691502 (E_RNA) where: Base-Base interactions energy: -310.043 where: short stacking energy: -146.794 Base-Backbone interact. energy: -1.043 local terms energy: -152.604817 where: bonds (distance) C4'-P energy: -21.427 bonds (distance) P-C4' energy: -29.257 flat angles C4'-P-C4' energy: -33.360 flat angles P-C4'-P energy: -20.905 tors. eta vs tors. theta energy: -47.655 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: 109 Temperature: 1.000000 Total energy: -464.738027 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -464.738027 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -464.781708 (E_RNA) where: Base-Base interactions energy: -312.026 where: short stacking energy: -143.144 Base-Backbone interact. energy: -0.120 local terms energy: -152.635768 where: bonds (distance) C4'-P energy: -26.551 bonds (distance) P-C4' energy: -30.622 flat angles C4'-P-C4' energy: -29.120 flat angles P-C4'-P energy: -23.011 tors. eta vs tors. theta energy: -43.331 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: 10 ===================================== Write number: 109 Temperature: 1.050000 Total energy: -450.311072 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -450.311072 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -451.047944 (E_RNA) where: Base-Base interactions energy: -305.148 where: short stacking energy: -138.637 Base-Backbone interact. energy: -0.002 local terms energy: -145.898443 where: bonds (distance) C4'-P energy: -24.500 bonds (distance) P-C4' energy: -23.820 flat angles C4'-P-C4' energy: -29.789 flat angles P-C4'-P energy: -22.651 tors. eta vs tors. theta energy: -45.139 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: 5, replica: 1 ===================================== Write number: 109 Temperature: 1.100000 Total energy: -446.109595 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -446.109595 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -446.582998 (E_RNA) where: Base-Base interactions energy: -315.990 where: short stacking energy: -134.282 Base-Backbone interact. energy: -0.395 local terms energy: -130.197179 where: bonds (distance) C4'-P energy: -21.179 bonds (distance) P-C4' energy: -22.230 flat angles C4'-P-C4' energy: -31.299 flat angles P-C4'-P energy: -21.773 tors. eta vs tors. theta energy: -33.716 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: 6, replica: 8 ===================================== Write number: 109 Temperature: 1.150000 Total energy: -435.460918 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -435.460918 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -437.396176 (E_RNA) where: Base-Base interactions energy: -287.934 where: short stacking energy: -130.789 Base-Backbone interact. energy: -0.020 local terms energy: -149.442492 where: bonds (distance) C4'-P energy: -30.938 bonds (distance) P-C4' energy: -29.482 flat angles C4'-P-C4' energy: -27.732 flat angles P-C4'-P energy: -19.510 tors. eta vs tors. theta energy: -41.780 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: 7, replica: 4 ===================================== Write number: 109 Temperature: 1.200000 Total energy: -405.897479 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -405.897479 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -406.076329 (E_RNA) where: Base-Base interactions energy: -280.194 where: short stacking energy: -136.001 Base-Backbone interact. energy: -0.010 local terms energy: -125.872514 where: bonds (distance) C4'-P energy: -20.137 bonds (distance) P-C4' energy: -24.152 flat angles C4'-P-C4' energy: -27.179 flat angles P-C4'-P energy: -15.212 tors. eta vs tors. theta energy: -39.193 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: 6 ===================================== Write number: 109 Temperature: 1.250000 Total energy: -360.937806 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -360.937806 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -361.272619 (E_RNA) where: Base-Base interactions energy: -234.822 where: short stacking energy: -106.639 Base-Backbone interact. energy: -0.083 local terms energy: -126.367368 where: bonds (distance) C4'-P energy: -26.410 bonds (distance) P-C4' energy: -28.209 flat angles C4'-P-C4' energy: -25.280 flat angles P-C4'-P energy: -16.386 tors. eta vs tors. theta energy: -30.081 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: 9 ===================================== Write number: 109 Temperature: 1.300000 Total energy: -341.387467 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -341.387467 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -341.566503 (E_RNA) where: Base-Base interactions energy: -223.523 where: short stacking energy: -95.433 Base-Backbone interact. energy: -0.133 local terms energy: -117.909966 where: bonds (distance) C4'-P energy: -18.955 bonds (distance) P-C4' energy: -29.963 flat angles C4'-P-C4' energy: -23.074 flat angles P-C4'-P energy: -19.371 tors. eta vs tors. theta energy: -26.548 Dist. restrs. and SS energy: 0.179 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 109 Temperature: 1.350000 Total energy: -344.657693 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -344.657693 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -344.704844 (E_RNA) where: Base-Base interactions energy: -233.039 where: short stacking energy: -106.647 Base-Backbone interact. energy: -0.154 local terms energy: -111.511304 where: bonds (distance) C4'-P energy: -21.048 bonds (distance) P-C4' energy: -19.431 flat angles C4'-P-C4' energy: -21.698 flat angles P-C4'-P energy: -14.321 tors. eta vs tors. theta energy: -35.013 Dist. restrs. and SS energy: 0.047 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 110 Temperature: 0.900000 Total energy: -462.947838 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -462.947838 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -463.036823 (E_RNA) where: Base-Base interactions energy: -310.795 where: short stacking energy: -150.521 Base-Backbone interact. energy: -0.017 local terms energy: -152.225092 where: bonds (distance) C4'-P energy: -29.641 bonds (distance) P-C4' energy: -23.599 flat angles C4'-P-C4' energy: -31.917 flat angles P-C4'-P energy: -23.474 tors. eta vs tors. theta energy: -43.593 Dist. restrs. and SS energy: 0.089 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 110 Temperature: 0.950000 Total energy: -462.414398 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -462.414398 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -464.319212 (E_RNA) where: Base-Base interactions energy: -309.570 where: short stacking energy: -149.705 Base-Backbone interact. energy: -0.004 local terms energy: -154.745526 where: bonds (distance) C4'-P energy: -27.923 bonds (distance) P-C4' energy: -29.657 flat angles C4'-P-C4' energy: -29.074 flat angles P-C4'-P energy: -22.591 tors. eta vs tors. theta energy: -45.501 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: 3, replica: 10 ===================================== Write number: 110 Temperature: 1.000000 Total energy: -457.843296 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -457.843296 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -457.895675 (E_RNA) where: Base-Base interactions energy: -316.502 where: short stacking energy: -162.535 Base-Backbone interact. energy: -0.294 local terms energy: -141.099668 where: bonds (distance) C4'-P energy: -25.012 bonds (distance) P-C4' energy: -25.977 flat angles C4'-P-C4' energy: -26.668 flat angles P-C4'-P energy: -17.741 tors. eta vs tors. theta energy: -45.703 Dist. restrs. and SS energy: 0.052 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 110 Temperature: 1.050000 Total energy: -433.578234 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -433.578234 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -433.899997 (E_RNA) where: Base-Base interactions energy: -284.962 where: short stacking energy: -138.387 Base-Backbone interact. energy: -1.261 local terms energy: -147.676973 where: bonds (distance) C4'-P energy: -25.762 bonds (distance) P-C4' energy: -31.521 flat angles C4'-P-C4' energy: -28.176 flat angles P-C4'-P energy: -20.091 tors. eta vs tors. theta energy: -42.127 Dist. restrs. and SS energy: 0.322 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 110 Temperature: 1.100000 Total energy: -427.252664 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -427.252664 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -427.392856 (E_RNA) where: Base-Base interactions energy: -282.648 where: short stacking energy: -132.396 Base-Backbone interact. energy: -0.010 local terms energy: -144.735044 where: bonds (distance) C4'-P energy: -26.150 bonds (distance) P-C4' energy: -27.670 flat angles C4'-P-C4' energy: -30.938 flat angles P-C4'-P energy: -20.614 tors. eta vs tors. theta energy: -39.363 Dist. restrs. and SS energy: 0.140 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 110 Temperature: 1.150000 Total energy: -446.589213 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -446.589213 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -446.711536 (E_RNA) where: Base-Base interactions energy: -316.629 where: short stacking energy: -132.639 Base-Backbone interact. energy: -0.347 local terms energy: -129.735978 where: bonds (distance) C4'-P energy: -18.169 bonds (distance) P-C4' energy: -26.395 flat angles C4'-P-C4' energy: -27.636 flat angles P-C4'-P energy: -21.484 tors. eta vs tors. theta energy: -36.052 Dist. restrs. and SS energy: 0.122 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 110 Temperature: 1.200000 Total energy: -392.104049 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -392.104049 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -392.714570 (E_RNA) where: Base-Base interactions energy: -262.534 where: short stacking energy: -108.748 Base-Backbone interact. energy: -0.488 local terms energy: -129.692647 where: bonds (distance) C4'-P energy: -23.173 bonds (distance) P-C4' energy: -23.699 flat angles C4'-P-C4' energy: -25.605 flat angles P-C4'-P energy: -23.059 tors. eta vs tors. theta energy: -34.156 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: 8, replica: 4 ===================================== Write number: 110 Temperature: 1.250000 Total energy: -371.619324 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -371.619324 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -372.045261 (E_RNA) where: Base-Base interactions energy: -250.608 where: short stacking energy: -110.171 Base-Backbone interact. energy: -0.760 local terms energy: -120.677316 where: bonds (distance) C4'-P energy: -26.370 bonds (distance) P-C4' energy: -24.083 flat angles C4'-P-C4' energy: -25.778 flat angles P-C4'-P energy: -17.332 tors. eta vs tors. theta energy: -27.115 Dist. restrs. and SS energy: 0.426 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 110 Temperature: 1.300000 Total energy: -367.755155 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -367.755155 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -368.065501 (E_RNA) where: Base-Base interactions energy: -246.502 where: short stacking energy: -106.544 Base-Backbone interact. energy: -0.698 local terms energy: -120.865687 where: bonds (distance) C4'-P energy: -24.348 bonds (distance) P-C4' energy: -25.366 flat angles C4'-P-C4' energy: -27.921 flat angles P-C4'-P energy: -16.246 tors. eta vs tors. theta energy: -26.986 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: 9 ===================================== Write number: 110 Temperature: 1.350000 Total energy: -360.326658 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -360.326658 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -361.370444 (E_RNA) where: Base-Base interactions energy: -241.457 where: short stacking energy: -117.824 Base-Backbone interact. energy: -0.375 local terms energy: -119.538806 where: bonds (distance) C4'-P energy: -11.254 bonds (distance) P-C4' energy: -25.908 flat angles C4'-P-C4' energy: -26.908 flat angles P-C4'-P energy: -20.695 tors. eta vs tors. theta energy: -34.774 Dist. restrs. and SS energy: 1.044 (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: 7 ===================================== Write number: 111 Temperature: 0.900000 Total energy: -472.492208 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -472.492208 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -472.571395 (E_RNA) where: Base-Base interactions energy: -317.293 where: short stacking energy: -150.582 Base-Backbone interact. energy: -0.038 local terms energy: -155.240203 where: bonds (distance) C4'-P energy: -30.841 bonds (distance) P-C4' energy: -24.605 flat angles C4'-P-C4' energy: -32.397 flat angles P-C4'-P energy: -19.210 tors. eta vs tors. theta energy: -48.186 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: 10 ===================================== Write number: 111 Temperature: 0.950000 Total energy: -455.273407 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -455.273407 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -455.355174 (E_RNA) where: Base-Base interactions energy: -306.040 where: short stacking energy: -144.708 Base-Backbone interact. energy: -0.831 local terms energy: -148.483416 where: bonds (distance) C4'-P energy: -29.341 bonds (distance) P-C4' energy: -31.274 flat angles C4'-P-C4' energy: -24.941 flat angles P-C4'-P energy: -19.854 tors. eta vs tors. theta energy: -43.072 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: 111 Temperature: 1.000000 Total energy: -446.803767 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -446.803767 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -448.108325 (E_RNA) where: Base-Base interactions energy: -312.482 where: short stacking energy: -132.900 Base-Backbone interact. energy: 1.082 local terms energy: -136.707739 where: bonds (distance) C4'-P energy: -18.836 bonds (distance) P-C4' energy: -29.761 flat angles C4'-P-C4' energy: -26.393 flat angles P-C4'-P energy: -20.096 tors. eta vs tors. theta energy: -41.621 Dist. restrs. and SS energy: 1.305 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 111 Temperature: 1.050000 Total energy: -449.431199 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -449.431199 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -449.703356 (E_RNA) where: Base-Base interactions energy: -308.577 where: short stacking energy: -135.073 Base-Backbone interact. energy: -0.169 local terms energy: -140.957425 where: bonds (distance) C4'-P energy: -25.782 bonds (distance) P-C4' energy: -27.687 flat angles C4'-P-C4' energy: -28.033 flat angles P-C4'-P energy: -21.543 tors. eta vs tors. theta energy: -37.912 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: 8 ===================================== Write number: 111 Temperature: 1.100000 Total energy: -431.782326 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -431.782326 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -432.124794 (E_RNA) where: Base-Base interactions energy: -298.183 where: short stacking energy: -138.206 Base-Backbone interact. energy: -0.270 local terms energy: -133.671746 where: bonds (distance) C4'-P energy: -25.012 bonds (distance) P-C4' energy: -20.140 flat angles C4'-P-C4' energy: -27.520 flat angles P-C4'-P energy: -16.519 tors. eta vs tors. theta energy: -44.481 Dist. restrs. and SS energy: 0.342 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 111 Temperature: 1.150000 Total energy: -427.321437 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -427.321437 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -427.870987 (E_RNA) where: Base-Base interactions energy: -302.274 where: short stacking energy: -133.547 Base-Backbone interact. energy: 0.717 local terms energy: -126.313311 where: bonds (distance) C4'-P energy: -21.237 bonds (distance) P-C4' energy: -24.503 flat angles C4'-P-C4' energy: -24.703 flat angles P-C4'-P energy: -18.936 tors. eta vs tors. theta energy: -36.934 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: 7, replica: 6 ===================================== Write number: 111 Temperature: 1.200000 Total energy: -414.265983 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -414.265983 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -415.110061 (E_RNA) where: Base-Base interactions energy: -278.893 where: short stacking energy: -123.576 Base-Backbone interact. energy: -0.090 local terms energy: -136.127266 where: bonds (distance) C4'-P energy: -28.216 bonds (distance) P-C4' energy: -24.330 flat angles C4'-P-C4' energy: -27.919 flat angles P-C4'-P energy: -15.080 tors. eta vs tors. theta energy: -40.583 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: 8, replica: 4 ===================================== Write number: 111 Temperature: 1.250000 Total energy: -392.673577 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -392.673577 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -396.254441 (E_RNA) where: Base-Base interactions energy: -276.532 where: short stacking energy: -129.404 Base-Backbone interact. energy: -0.217 local terms energy: -119.505675 where: bonds (distance) C4'-P energy: -24.848 bonds (distance) P-C4' energy: -23.414 flat angles C4'-P-C4' energy: -18.079 flat angles P-C4'-P energy: -11.401 tors. eta vs tors. theta energy: -41.763 Dist. restrs. and SS energy: 3.581 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 111 Temperature: 1.300000 Total energy: -354.665408 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -354.665408 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -354.936748 (E_RNA) where: Base-Base interactions energy: -237.244 where: short stacking energy: -108.320 Base-Backbone interact. energy: -0.480 local terms energy: -117.213609 where: bonds (distance) C4'-P energy: -20.967 bonds (distance) P-C4' energy: -20.257 flat angles C4'-P-C4' energy: -27.394 flat angles P-C4'-P energy: -20.398 tors. eta vs tors. theta energy: -28.197 Dist. restrs. and SS energy: 0.271 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 111 Temperature: 1.350000 Total energy: -364.755578 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -364.755578 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -364.864603 (E_RNA) where: Base-Base interactions energy: -249.471 where: short stacking energy: -111.689 Base-Backbone interact. energy: 0.344 local terms energy: -115.737797 where: bonds (distance) C4'-P energy: -22.426 bonds (distance) P-C4' energy: -29.763 flat angles C4'-P-C4' energy: -21.513 flat angles P-C4'-P energy: -12.207 tors. eta vs tors. theta energy: -29.829 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: 7 ===================================== Write number: 112 Temperature: 0.900000 Total energy: -471.640943 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -471.640943 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -472.016959 (E_RNA) where: Base-Base interactions energy: -319.624 where: short stacking energy: -154.170 Base-Backbone interact. energy: -0.004 local terms energy: -152.389417 where: bonds (distance) C4'-P energy: -24.672 bonds (distance) P-C4' energy: -24.939 flat angles C4'-P-C4' energy: -32.077 flat angles P-C4'-P energy: -24.335 tors. eta vs tors. theta energy: -46.367 Dist. restrs. and SS energy: 0.376 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 112 Temperature: 0.950000 Total energy: -461.140345 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -461.140345 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -461.317770 (E_RNA) where: Base-Base interactions energy: -318.357 where: short stacking energy: -158.657 Base-Backbone interact. energy: 1.724 local terms energy: -144.685062 where: bonds (distance) C4'-P energy: -18.542 bonds (distance) P-C4' energy: -27.783 flat angles C4'-P-C4' energy: -30.332 flat angles P-C4'-P energy: -22.939 tors. eta vs tors. theta energy: -45.089 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: 2 ===================================== Write number: 112 Temperature: 1.000000 Total energy: -447.675022 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -447.675022 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -450.479574 (E_RNA) where: Base-Base interactions energy: -303.019 where: short stacking energy: -135.509 Base-Backbone interact. energy: -0.788 local terms energy: -146.672354 where: bonds (distance) C4'-P energy: -23.030 bonds (distance) P-C4' energy: -30.682 flat angles C4'-P-C4' energy: -31.887 flat angles P-C4'-P energy: -21.153 tors. eta vs tors. theta energy: -39.921 Dist. restrs. and SS energy: 2.805 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 112 Temperature: 1.050000 Total energy: -437.915792 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -437.915792 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -438.187509 (E_RNA) where: Base-Base interactions energy: -295.177 where: short stacking energy: -117.748 Base-Backbone interact. energy: -1.517 local terms energy: -141.494306 where: bonds (distance) C4'-P energy: -24.402 bonds (distance) P-C4' energy: -28.189 flat angles C4'-P-C4' energy: -30.488 flat angles P-C4'-P energy: -23.334 tors. eta vs tors. theta energy: -35.081 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: 1 ===================================== Write number: 112 Temperature: 1.100000 Total energy: -421.072591 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -421.072591 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -421.556580 (E_RNA) where: Base-Base interactions energy: -289.597 where: short stacking energy: -130.162 Base-Backbone interact. energy: -0.027 local terms energy: -131.932920 where: bonds (distance) C4'-P energy: -15.370 bonds (distance) P-C4' energy: -28.476 flat angles C4'-P-C4' energy: -27.494 flat angles P-C4'-P energy: -25.541 tors. eta vs tors. theta energy: -35.052 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: 6, replica: 8 ===================================== Write number: 112 Temperature: 1.150000 Total energy: -419.735344 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -419.735344 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -420.320403 (E_RNA) where: Base-Base interactions energy: -282.810 where: short stacking energy: -135.634 Base-Backbone interact. energy: -0.089 local terms energy: -137.421593 where: bonds (distance) C4'-P energy: -22.241 bonds (distance) P-C4' energy: -27.519 flat angles C4'-P-C4' energy: -29.577 flat angles P-C4'-P energy: -15.103 tors. eta vs tors. theta energy: -42.981 Dist. restrs. and SS energy: 0.585 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 112 Temperature: 1.200000 Total energy: -423.994419 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -423.994419 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -426.237417 (E_RNA) where: Base-Base interactions energy: -296.804 where: short stacking energy: -135.712 Base-Backbone interact. energy: -0.092 local terms energy: -129.341601 where: bonds (distance) C4'-P energy: -24.331 bonds (distance) P-C4' energy: -25.865 flat angles C4'-P-C4' energy: -22.023 flat angles P-C4'-P energy: -15.019 tors. eta vs tors. theta energy: -42.104 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: 8, replica: 4 ===================================== Write number: 112 Temperature: 1.250000 Total energy: -398.671032 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -398.671032 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -398.977145 (E_RNA) where: Base-Base interactions energy: -267.179 where: short stacking energy: -129.976 Base-Backbone interact. energy: -0.238 local terms energy: -131.560369 where: bonds (distance) C4'-P energy: -22.823 bonds (distance) P-C4' energy: -24.411 flat angles C4'-P-C4' energy: -27.022 flat angles P-C4'-P energy: -19.515 tors. eta vs tors. theta energy: -37.789 Dist. restrs. and SS energy: 0.306 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 112 Temperature: 1.300000 Total energy: -385.818534 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -385.818534 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -386.779247 (E_RNA) where: Base-Base interactions energy: -261.916 where: short stacking energy: -112.931 Base-Backbone interact. energy: -1.453 local terms energy: -123.409668 where: bonds (distance) C4'-P energy: -20.045 bonds (distance) P-C4' energy: -24.892 flat angles C4'-P-C4' energy: -26.523 flat angles P-C4'-P energy: -18.851 tors. eta vs tors. theta energy: -33.098 Dist. restrs. and SS energy: 0.961 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 112 Temperature: 1.350000 Total energy: -350.644931 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -350.644931 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -351.269076 (E_RNA) where: Base-Base interactions energy: -241.179 where: short stacking energy: -122.889 Base-Backbone interact. energy: -0.907 local terms energy: -109.183448 where: bonds (distance) C4'-P energy: -23.474 bonds (distance) P-C4' energy: -20.554 flat angles C4'-P-C4' energy: -21.226 flat angles P-C4'-P energy: -7.895 tors. eta vs tors. theta energy: -36.035 Dist. restrs. and SS energy: 0.624 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 113 Temperature: 0.900000 Total energy: -465.530156 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -465.530156 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -465.688803 (E_RNA) where: Base-Base interactions energy: -316.816 where: short stacking energy: -149.034 Base-Backbone interact. energy: -0.005 local terms energy: -148.868042 where: bonds (distance) C4'-P energy: -25.186 bonds (distance) P-C4' energy: -20.912 flat angles C4'-P-C4' energy: -32.448 flat angles P-C4'-P energy: -24.494 tors. eta vs tors. theta energy: -45.829 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: 2 ===================================== Write number: 113 Temperature: 0.950000 Total energy: -454.295169 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -454.295169 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -456.420104 (E_RNA) where: Base-Base interactions energy: -316.328 where: short stacking energy: -140.208 Base-Backbone interact. energy: -0.111 local terms energy: -139.981599 where: bonds (distance) C4'-P energy: -17.601 bonds (distance) P-C4' energy: -29.409 flat angles C4'-P-C4' energy: -30.347 flat angles P-C4'-P energy: -19.117 tors. eta vs tors. theta energy: -43.508 Dist. restrs. and SS energy: 2.125 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 113 Temperature: 1.000000 Total energy: -451.704033 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -451.704033 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -452.016738 (E_RNA) where: Base-Base interactions energy: -298.335 where: short stacking energy: -153.953 Base-Backbone interact. energy: -0.043 local terms energy: -153.639431 where: bonds (distance) C4'-P energy: -21.899 bonds (distance) P-C4' energy: -31.174 flat angles C4'-P-C4' energy: -30.672 flat angles P-C4'-P energy: -23.713 tors. eta vs tors. theta energy: -46.182 Dist. restrs. and SS energy: 0.313 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 113 Temperature: 1.050000 Total energy: -420.611788 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -420.611788 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -420.894059 (E_RNA) where: Base-Base interactions energy: -276.271 where: short stacking energy: -133.611 Base-Backbone interact. energy: -0.287 local terms energy: -144.335909 where: bonds (distance) C4'-P energy: -23.825 bonds (distance) P-C4' energy: -25.260 flat angles C4'-P-C4' energy: -31.801 flat angles P-C4'-P energy: -22.196 tors. eta vs tors. theta energy: -41.253 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: 3 ===================================== Write number: 113 Temperature: 1.100000 Total energy: -402.063063 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -402.063063 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -403.747690 (E_RNA) where: Base-Base interactions energy: -275.780 where: short stacking energy: -115.323 Base-Backbone interact. energy: -0.916 local terms energy: -127.052013 where: bonds (distance) C4'-P energy: -27.182 bonds (distance) P-C4' energy: -24.989 flat angles C4'-P-C4' energy: -28.911 flat angles P-C4'-P energy: -17.155 tors. eta vs tors. theta energy: -28.815 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: 6, replica: 8 ===================================== Write number: 113 Temperature: 1.150000 Total energy: -424.094811 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -424.094811 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -425.036762 (E_RNA) where: Base-Base interactions energy: -290.857 where: short stacking energy: -135.769 Base-Backbone interact. energy: -0.043 local terms energy: -134.136077 where: bonds (distance) C4'-P energy: -22.607 bonds (distance) P-C4' energy: -20.650 flat angles C4'-P-C4' energy: -28.250 flat angles P-C4'-P energy: -19.537 tors. eta vs tors. theta energy: -43.092 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: 7, replica: 6 ===================================== Write number: 113 Temperature: 1.200000 Total energy: -418.281936 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -418.281936 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -419.875355 (E_RNA) where: Base-Base interactions energy: -272.650 where: short stacking energy: -117.073 Base-Backbone interact. energy: -0.145 local terms energy: -147.079758 where: bonds (distance) C4'-P energy: -30.613 bonds (distance) P-C4' energy: -28.151 flat angles C4'-P-C4' energy: -24.844 flat angles P-C4'-P energy: -19.645 tors. eta vs tors. theta energy: -43.827 Dist. restrs. and SS energy: 1.593 (S_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: 113 Temperature: 1.250000 Total energy: -385.762293 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -385.762293 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -387.280259 (E_RNA) where: Base-Base interactions energy: -266.129 where: short stacking energy: -122.024 Base-Backbone interact. energy: 0.812 local terms energy: -121.963772 where: bonds (distance) C4'-P energy: -13.763 bonds (distance) P-C4' energy: -26.141 flat angles C4'-P-C4' energy: -27.460 flat angles P-C4'-P energy: -20.485 tors. eta vs tors. theta energy: -34.115 Dist. restrs. and SS energy: 1.518 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 113 Temperature: 1.300000 Total energy: -376.300265 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -376.300265 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -376.517365 (E_RNA) where: Base-Base interactions energy: -250.496 where: short stacking energy: -119.194 Base-Backbone interact. energy: -0.790 local terms energy: -125.231600 where: bonds (distance) C4'-P energy: -21.198 bonds (distance) P-C4' energy: -17.587 flat angles C4'-P-C4' energy: -29.684 flat angles P-C4'-P energy: -19.988 tors. eta vs tors. theta energy: -36.774 Dist. restrs. and SS energy: 0.217 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 113 Temperature: 1.350000 Total energy: -356.624162 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -356.624162 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -357.504887 (E_RNA) where: Base-Base interactions energy: -234.775 where: short stacking energy: -112.383 Base-Backbone interact. energy: -0.077 local terms energy: -122.652804 where: bonds (distance) C4'-P energy: -26.665 bonds (distance) P-C4' energy: -20.243 flat angles C4'-P-C4' energy: -27.654 flat angles P-C4'-P energy: -14.483 tors. eta vs tors. theta energy: -33.608 Dist. restrs. and SS energy: 0.881 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 114 Temperature: 0.900000 Total energy: -459.871637 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -459.871637 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -460.068315 (E_RNA) where: Base-Base interactions energy: -313.427 where: short stacking energy: -133.476 Base-Backbone interact. energy: -0.399 local terms energy: -146.242795 where: bonds (distance) C4'-P energy: -31.302 bonds (distance) P-C4' energy: -31.059 flat angles C4'-P-C4' energy: -28.187 flat angles P-C4'-P energy: -17.585 tors. eta vs tors. theta energy: -38.110 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: 2 ===================================== Write number: 114 Temperature: 0.950000 Total energy: -452.080985 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -452.080985 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -453.886323 (E_RNA) where: Base-Base interactions energy: -305.041 where: short stacking energy: -145.861 Base-Backbone interact. energy: -0.602 local terms energy: -148.244238 where: bonds (distance) C4'-P energy: -26.146 bonds (distance) P-C4' energy: -24.029 flat angles C4'-P-C4' energy: -33.018 flat angles P-C4'-P energy: -23.800 tors. eta vs tors. theta energy: -41.252 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: 3, replica: 10 ===================================== Write number: 114 Temperature: 1.000000 Total energy: -463.778847 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -463.778847 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -464.515703 (E_RNA) where: Base-Base interactions energy: -325.171 where: short stacking energy: -151.465 Base-Backbone interact. energy: -0.046 local terms energy: -139.298956 where: bonds (distance) C4'-P energy: -22.786 bonds (distance) P-C4' energy: -24.401 flat angles C4'-P-C4' energy: -26.743 flat angles P-C4'-P energy: -19.033 tors. eta vs tors. theta energy: -46.336 Dist. restrs. and SS energy: 0.737 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 114 Temperature: 1.050000 Total energy: -419.931794 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -419.931794 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -419.997074 (E_RNA) where: Base-Base interactions energy: -273.288 where: short stacking energy: -136.371 Base-Backbone interact. energy: -0.266 local terms energy: -146.442332 where: bonds (distance) C4'-P energy: -28.709 bonds (distance) P-C4' energy: -31.453 flat angles C4'-P-C4' energy: -27.858 flat angles P-C4'-P energy: -21.207 tors. eta vs tors. theta energy: -37.215 Dist. restrs. and SS energy: 0.065 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 114 Temperature: 1.100000 Total energy: -436.907984 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -436.907984 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -437.182016 (E_RNA) where: Base-Base interactions energy: -294.001 where: short stacking energy: -135.798 Base-Backbone interact. energy: -0.438 local terms energy: -142.742771 where: bonds (distance) C4'-P energy: -19.969 bonds (distance) P-C4' energy: -31.278 flat angles C4'-P-C4' energy: -28.605 flat angles P-C4'-P energy: -18.276 tors. eta vs tors. theta energy: -44.615 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: 114 Temperature: 1.150000 Total energy: -404.299169 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -404.299169 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -405.491292 (E_RNA) where: Base-Base interactions energy: -279.165 where: short stacking energy: -119.821 Base-Backbone interact. energy: -0.830 local terms energy: -125.496326 where: bonds (distance) C4'-P energy: -24.265 bonds (distance) P-C4' energy: -20.109 flat angles C4'-P-C4' energy: -31.309 flat angles P-C4'-P energy: -17.976 tors. eta vs tors. theta energy: -31.838 Dist. restrs. and SS energy: 1.192 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 114 Temperature: 1.200000 Total energy: -419.857736 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -419.857736 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -421.244742 (E_RNA) where: Base-Base interactions energy: -283.130 where: short stacking energy: -132.278 Base-Backbone interact. energy: -0.485 local terms energy: -137.629722 where: bonds (distance) C4'-P energy: -25.705 bonds (distance) P-C4' energy: -25.641 flat angles C4'-P-C4' energy: -26.046 flat angles P-C4'-P energy: -18.236 tors. eta vs tors. theta energy: -42.002 Dist. restrs. and SS energy: 1.387 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 114 Temperature: 1.250000 Total energy: -365.122167 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -365.122167 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -365.885207 (E_RNA) where: Base-Base interactions energy: -249.591 where: short stacking energy: -110.645 Base-Backbone interact. energy: -0.330 local terms energy: -115.963831 where: bonds (distance) C4'-P energy: -21.381 bonds (distance) P-C4' energy: -26.337 flat angles C4'-P-C4' energy: -22.775 flat angles P-C4'-P energy: -10.911 tors. eta vs tors. theta energy: -34.560 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: 5 ===================================== Write number: 114 Temperature: 1.300000 Total energy: -365.710011 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -365.710011 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -365.851247 (E_RNA) where: Base-Base interactions energy: -242.719 where: short stacking energy: -109.464 Base-Backbone interact. energy: -0.098 local terms energy: -123.034897 where: bonds (distance) C4'-P energy: -23.137 bonds (distance) P-C4' energy: -25.263 flat angles C4'-P-C4' energy: -19.320 flat angles P-C4'-P energy: -21.043 tors. eta vs tors. theta energy: -34.272 Dist. restrs. and SS energy: 0.141 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 114 Temperature: 1.350000 Total energy: -363.231460 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -363.231460 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -363.481128 (E_RNA) where: Base-Base interactions energy: -242.264 where: short stacking energy: -116.285 Base-Backbone interact. energy: 1.150 local terms energy: -122.367872 where: bonds (distance) C4'-P energy: -23.298 bonds (distance) P-C4' energy: -20.434 flat angles C4'-P-C4' energy: -23.039 flat angles P-C4'-P energy: -22.168 tors. eta vs tors. theta energy: -33.429 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: 1, replica: 7 ===================================== Write number: 115 Temperature: 0.900000 Total energy: -468.540307 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -468.540307 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -469.061242 (E_RNA) where: Base-Base interactions energy: -323.460 where: short stacking energy: -136.620 Base-Backbone interact. energy: -0.224 local terms energy: -145.377246 where: bonds (distance) C4'-P energy: -32.803 bonds (distance) P-C4' energy: -23.674 flat angles C4'-P-C4' energy: -31.629 flat angles P-C4'-P energy: -20.446 tors. eta vs tors. theta energy: -36.824 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: 10 ===================================== Write number: 115 Temperature: 0.950000 Total energy: -460.225170 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -460.225170 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -461.080179 (E_RNA) where: Base-Base interactions energy: -314.292 where: short stacking energy: -136.607 Base-Backbone interact. energy: -0.305 local terms energy: -146.483886 where: bonds (distance) C4'-P energy: -27.092 bonds (distance) P-C4' energy: -30.324 flat angles C4'-P-C4' energy: -29.341 flat angles P-C4'-P energy: -19.875 tors. eta vs tors. theta energy: -39.852 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: 3, replica: 2 ===================================== Write number: 115 Temperature: 1.000000 Total energy: -441.498604 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -441.498604 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -441.729475 (E_RNA) where: Base-Base interactions energy: -307.121 where: short stacking energy: -130.454 Base-Backbone interact. energy: -0.624 local terms energy: -133.985016 where: bonds (distance) C4'-P energy: -22.512 bonds (distance) P-C4' energy: -25.179 flat angles C4'-P-C4' energy: -28.091 flat angles P-C4'-P energy: -21.093 tors. eta vs tors. theta energy: -37.111 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: 8 ===================================== Write number: 115 Temperature: 1.050000 Total energy: -455.856984 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -455.856984 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -457.813822 (E_RNA) where: Base-Base interactions energy: -310.007 where: short stacking energy: -141.452 Base-Backbone interact. energy: -0.265 local terms energy: -147.541095 where: bonds (distance) C4'-P energy: -24.697 bonds (distance) P-C4' energy: -31.769 flat angles C4'-P-C4' energy: -27.854 flat angles P-C4'-P energy: -18.469 tors. eta vs tors. theta energy: -44.752 Dist. restrs. and SS energy: 1.957 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 115 Temperature: 1.100000 Total energy: -407.540833 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -407.540833 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -407.607055 (E_RNA) where: Base-Base interactions energy: -277.975 where: short stacking energy: -136.359 Base-Backbone interact. energy: -0.962 local terms energy: -128.670594 where: bonds (distance) C4'-P energy: -14.230 bonds (distance) P-C4' energy: -27.681 flat angles C4'-P-C4' energy: -24.748 flat angles P-C4'-P energy: -20.947 tors. eta vs tors. theta energy: -41.065 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: 6 ===================================== Write number: 115 Temperature: 1.150000 Total energy: -414.219118 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -414.219118 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -414.600841 (E_RNA) where: Base-Base interactions energy: -270.150 where: short stacking energy: -132.515 Base-Backbone interact. energy: -0.097 local terms energy: -144.353601 where: bonds (distance) C4'-P energy: -25.703 bonds (distance) P-C4' energy: -31.817 flat angles C4'-P-C4' energy: -29.398 flat angles P-C4'-P energy: -16.653 tors. eta vs tors. theta energy: -40.783 Dist. restrs. and SS energy: 0.382 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 115 Temperature: 1.200000 Total energy: -377.371424 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -377.371424 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -379.378487 (E_RNA) where: Base-Base interactions energy: -268.122 where: short stacking energy: -120.169 Base-Backbone interact. energy: -0.001 local terms energy: -111.255254 where: bonds (distance) C4'-P energy: -14.994 bonds (distance) P-C4' energy: -20.360 flat angles C4'-P-C4' energy: -22.146 flat angles P-C4'-P energy: -17.806 tors. eta vs tors. theta energy: -35.949 Dist. restrs. and SS energy: 2.007 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 115 Temperature: 1.250000 Total energy: -376.726677 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -376.726677 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -377.287712 (E_RNA) where: Base-Base interactions energy: -254.259 where: short stacking energy: -126.030 Base-Backbone interact. energy: 0.200 local terms energy: -123.228621 where: bonds (distance) C4'-P energy: -14.650 bonds (distance) P-C4' energy: -25.297 flat angles C4'-P-C4' energy: -28.363 flat angles P-C4'-P energy: -17.216 tors. eta vs tors. theta energy: -37.703 Dist. restrs. and SS energy: 0.561 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 115 Temperature: 1.300000 Total energy: -376.646334 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -376.646334 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -378.569165 (E_RNA) where: Base-Base interactions energy: -267.056 where: short stacking energy: -118.876 Base-Backbone interact. energy: -0.074 local terms energy: -111.439263 where: bonds (distance) C4'-P energy: -20.215 bonds (distance) P-C4' energy: -24.479 flat angles C4'-P-C4' energy: -18.714 flat angles P-C4'-P energy: -10.414 tors. eta vs tors. theta energy: -37.617 Dist. restrs. and SS energy: 1.923 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 115 Temperature: 1.350000 Total energy: -346.599375 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -346.599375 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -346.718180 (E_RNA) where: Base-Base interactions energy: -228.940 where: short stacking energy: -106.705 Base-Backbone interact. energy: -0.338 local terms energy: -117.440037 where: bonds (distance) C4'-P energy: -23.724 bonds (distance) P-C4' energy: -18.757 flat angles C4'-P-C4' energy: -27.400 flat angles P-C4'-P energy: -18.286 tors. eta vs tors. theta energy: -29.273 Dist. restrs. and SS energy: 0.119 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 116 Temperature: 0.900000 Total energy: -461.312214 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -461.312214 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -461.312214 (E_RNA) where: Base-Base interactions energy: -318.772 where: short stacking energy: -136.596 Base-Backbone interact. energy: 0.563 local terms energy: -143.102610 where: bonds (distance) C4'-P energy: -27.076 bonds (distance) P-C4' energy: -31.685 flat angles C4'-P-C4' energy: -29.725 flat angles P-C4'-P energy: -19.902 tors. eta vs tors. theta energy: -34.714 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 116 Temperature: 0.950000 Total energy: -463.320416 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -463.320416 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -463.457865 (E_RNA) where: Base-Base interactions energy: -308.964 where: short stacking energy: -150.722 Base-Backbone interact. energy: -0.055 local terms energy: -154.438648 where: bonds (distance) C4'-P energy: -26.969 bonds (distance) P-C4' energy: -29.661 flat angles C4'-P-C4' energy: -29.674 flat angles P-C4'-P energy: -22.514 tors. eta vs tors. theta energy: -45.621 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: 116 Temperature: 1.000000 Total energy: -459.357315 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -459.357315 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -461.111117 (E_RNA) where: Base-Base interactions energy: -322.676 where: short stacking energy: -147.055 Base-Backbone interact. energy: -0.007 local terms energy: -138.427568 where: bonds (distance) C4'-P energy: -25.367 bonds (distance) P-C4' energy: -28.782 flat angles C4'-P-C4' energy: -23.084 flat angles P-C4'-P energy: -18.905 tors. eta vs tors. theta energy: -42.290 Dist. restrs. and SS energy: 1.754 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 116 Temperature: 1.050000 Total energy: -450.551232 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -450.551232 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -451.705236 (E_RNA) where: Base-Base interactions energy: -304.202 where: short stacking energy: -129.578 Base-Backbone interact. energy: -0.186 local terms energy: -147.317319 where: bonds (distance) C4'-P energy: -26.473 bonds (distance) P-C4' energy: -30.607 flat angles C4'-P-C4' energy: -30.504 flat angles P-C4'-P energy: -20.343 tors. eta vs tors. theta energy: -39.390 Dist. restrs. and SS energy: 1.154 (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: 1 ===================================== Write number: 116 Temperature: 1.100000 Total energy: -413.275663 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -413.275663 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -413.442523 (E_RNA) where: Base-Base interactions energy: -279.919 where: short stacking energy: -141.473 Base-Backbone interact. energy: 1.260 local terms energy: -134.783776 where: bonds (distance) C4'-P energy: -18.294 bonds (distance) P-C4' energy: -26.130 flat angles C4'-P-C4' energy: -30.200 flat angles P-C4'-P energy: -18.691 tors. eta vs tors. theta energy: -41.469 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: 6 ===================================== Write number: 116 Temperature: 1.150000 Total energy: -422.727270 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -422.727270 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -423.088823 (E_RNA) where: Base-Base interactions energy: -288.947 where: short stacking energy: -129.920 Base-Backbone interact. energy: -0.174 local terms energy: -133.968220 where: bonds (distance) C4'-P energy: -22.282 bonds (distance) P-C4' energy: -31.337 flat angles C4'-P-C4' energy: -25.827 flat angles P-C4'-P energy: -16.578 tors. eta vs tors. theta energy: -37.944 Dist. restrs. and SS energy: 0.362 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 116 Temperature: 1.200000 Total energy: -393.484324 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -393.484324 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -395.256776 (E_RNA) where: Base-Base interactions energy: -269.839 where: short stacking energy: -125.383 Base-Backbone interact. energy: -1.001 local terms energy: -124.417008 where: bonds (distance) C4'-P energy: -22.169 bonds (distance) P-C4' energy: -24.136 flat angles C4'-P-C4' energy: -23.489 flat angles P-C4'-P energy: -20.245 tors. eta vs tors. theta energy: -34.379 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: 8, replica: 3 ===================================== Write number: 116 Temperature: 1.250000 Total energy: -385.547551 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -385.547551 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -387.237181 (E_RNA) where: Base-Base interactions energy: -253.997 where: short stacking energy: -112.962 Base-Backbone interact. energy: -0.352 local terms energy: -132.888310 where: bonds (distance) C4'-P energy: -31.507 bonds (distance) P-C4' energy: -23.464 flat angles C4'-P-C4' energy: -23.661 flat angles P-C4'-P energy: -17.814 tors. eta vs tors. theta energy: -36.442 Dist. restrs. and SS energy: 1.690 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 116 Temperature: 1.300000 Total energy: -366.534853 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -366.534853 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -366.687495 (E_RNA) where: Base-Base interactions energy: -250.903 where: short stacking energy: -108.038 Base-Backbone interact. energy: 0.425 local terms energy: -116.209938 where: bonds (distance) C4'-P energy: -24.516 bonds (distance) P-C4' energy: -24.272 flat angles C4'-P-C4' energy: -26.154 flat angles P-C4'-P energy: -15.276 tors. eta vs tors. theta energy: -25.993 Dist. restrs. and SS energy: 0.153 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 116 Temperature: 1.350000 Total energy: -344.207575 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -344.207575 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -344.910545 (E_RNA) where: Base-Base interactions energy: -232.944 where: short stacking energy: -109.042 Base-Backbone interact. energy: 0.444 local terms energy: -112.410616 where: bonds (distance) C4'-P energy: -16.908 bonds (distance) P-C4' energy: -18.379 flat angles C4'-P-C4' energy: -28.969 flat angles P-C4'-P energy: -17.565 tors. eta vs tors. theta energy: -30.589 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: 7 ===================================== Write number: 117 Temperature: 0.900000 Total energy: -454.065586 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -454.065586 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -454.088382 (E_RNA) where: Base-Base interactions energy: -309.017 where: short stacking energy: -134.081 Base-Backbone interact. energy: -0.127 local terms energy: -144.943823 where: bonds (distance) C4'-P energy: -28.402 bonds (distance) P-C4' energy: -23.341 flat angles C4'-P-C4' energy: -34.171 flat angles P-C4'-P energy: -20.653 tors. eta vs tors. theta energy: -38.377 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: 8 ===================================== Write number: 117 Temperature: 0.950000 Total energy: -466.574771 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -466.574771 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -468.510811 (E_RNA) where: Base-Base interactions energy: -325.218 where: short stacking energy: -153.317 Base-Backbone interact. energy: -0.710 local terms energy: -142.582143 where: bonds (distance) C4'-P energy: -24.686 bonds (distance) P-C4' energy: -20.920 flat angles C4'-P-C4' energy: -30.010 flat angles P-C4'-P energy: -18.121 tors. eta vs tors. theta energy: -48.845 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: 3, replica: 10 ===================================== Write number: 117 Temperature: 1.000000 Total energy: -452.289434 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -452.289434 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -452.894233 (E_RNA) where: Base-Base interactions energy: -312.628 where: short stacking energy: -141.669 Base-Backbone interact. energy: -1.041 local terms energy: -139.225402 where: bonds (distance) C4'-P energy: -28.413 bonds (distance) P-C4' energy: -20.305 flat angles C4'-P-C4' energy: -27.371 flat angles P-C4'-P energy: -18.409 tors. eta vs tors. theta energy: -44.728 Dist. restrs. and SS energy: 0.605 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 117 Temperature: 1.050000 Total energy: -436.856111 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -436.856111 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -437.277882 (E_RNA) where: Base-Base interactions energy: -293.865 where: short stacking energy: -135.385 Base-Backbone interact. energy: -0.729 local terms energy: -142.684127 where: bonds (distance) C4'-P energy: -24.036 bonds (distance) P-C4' energy: -29.759 flat angles C4'-P-C4' energy: -27.088 flat angles P-C4'-P energy: -19.841 tors. eta vs tors. theta energy: -41.960 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: 5, replica: 1 ===================================== Write number: 117 Temperature: 1.100000 Total energy: -417.315185 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -417.315185 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -417.630537 (E_RNA) where: Base-Base interactions energy: -283.834 where: short stacking energy: -122.261 Base-Backbone interact. energy: -0.164 local terms energy: -133.632515 where: bonds (distance) C4'-P energy: -31.329 bonds (distance) P-C4' energy: -22.466 flat angles C4'-P-C4' energy: -26.465 flat angles P-C4'-P energy: -18.298 tors. eta vs tors. theta energy: -35.075 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: 5 ===================================== Write number: 117 Temperature: 1.150000 Total energy: -411.426834 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -411.426834 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -414.301211 (E_RNA) where: Base-Base interactions energy: -285.960 where: short stacking energy: -127.791 Base-Backbone interact. energy: -0.204 local terms energy: -128.137011 where: bonds (distance) C4'-P energy: -21.505 bonds (distance) P-C4' energy: -24.650 flat angles C4'-P-C4' energy: -27.054 flat angles P-C4'-P energy: -16.784 tors. eta vs tors. theta energy: -38.143 Dist. restrs. and SS energy: 2.874 (S_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: -416.997555 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -416.997555 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -417.072730 (E_RNA) where: Base-Base interactions energy: -285.201 where: short stacking energy: -131.431 Base-Backbone interact. energy: -0.003 local terms energy: -131.867810 where: bonds (distance) C4'-P energy: -23.187 bonds (distance) P-C4' energy: -20.050 flat angles C4'-P-C4' energy: -26.634 flat angles P-C4'-P energy: -18.232 tors. eta vs tors. theta energy: -43.765 Dist. restrs. and SS energy: 0.075 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 117 Temperature: 1.250000 Total energy: -360.014974 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -360.014974 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -360.710953 (E_RNA) where: Base-Base interactions energy: -234.029 where: short stacking energy: -104.405 Base-Backbone interact. energy: -0.103 local terms energy: -126.579419 where: bonds (distance) C4'-P energy: -23.282 bonds (distance) P-C4' energy: -24.989 flat angles C4'-P-C4' energy: -29.021 flat angles P-C4'-P energy: -21.966 tors. eta vs tors. theta energy: -27.321 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: 117 Temperature: 1.300000 Total energy: -378.267212 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -378.267212 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -378.378596 (E_RNA) where: Base-Base interactions energy: -259.940 where: short stacking energy: -111.216 Base-Backbone interact. energy: -0.566 local terms energy: -117.873159 where: bonds (distance) C4'-P energy: -25.502 bonds (distance) P-C4' energy: -23.551 flat angles C4'-P-C4' energy: -21.365 flat angles P-C4'-P energy: -16.845 tors. eta vs tors. theta energy: -30.610 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: 10, replica: 4 ===================================== Write number: 117 Temperature: 1.350000 Total energy: -339.876862 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -339.876862 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -340.038804 (E_RNA) where: Base-Base interactions energy: -235.669 where: short stacking energy: -105.092 Base-Backbone interact. energy: -0.111 local terms energy: -104.259178 where: bonds (distance) C4'-P energy: -21.739 bonds (distance) P-C4' energy: -21.758 flat angles C4'-P-C4' energy: -22.587 flat angles P-C4'-P energy: -7.263 tors. eta vs tors. theta energy: -30.912 Dist. restrs. and SS energy: 0.162 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 118 Temperature: 0.900000 Total energy: -472.655059 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -472.655059 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -474.482928 (E_RNA) where: Base-Base interactions energy: -322.570 where: short stacking energy: -150.974 Base-Backbone interact. energy: -0.002 local terms energy: -151.911070 where: bonds (distance) C4'-P energy: -29.884 bonds (distance) P-C4' energy: -20.048 flat angles C4'-P-C4' energy: -29.862 flat angles P-C4'-P energy: -24.898 tors. eta vs tors. theta energy: -47.220 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: 2, replica: 7 ===================================== Write number: 118 Temperature: 0.950000 Total energy: -452.283420 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -452.283420 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -452.397649 (E_RNA) where: Base-Base interactions energy: -302.562 where: short stacking energy: -128.538 Base-Backbone interact. energy: -0.948 local terms energy: -148.887414 where: bonds (distance) C4'-P energy: -26.103 bonds (distance) P-C4' energy: -29.703 flat angles C4'-P-C4' energy: -29.286 flat angles P-C4'-P energy: -23.028 tors. eta vs tors. theta energy: -40.768 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: 10 ===================================== Write number: 118 Temperature: 1.000000 Total energy: -455.832347 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -455.832347 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -456.087157 (E_RNA) where: Base-Base interactions energy: -322.169 where: short stacking energy: -144.649 Base-Backbone interact. energy: -0.559 local terms energy: -133.359377 where: bonds (distance) C4'-P energy: -22.443 bonds (distance) P-C4' energy: -19.114 flat angles C4'-P-C4' energy: -31.220 flat angles P-C4'-P energy: -22.103 tors. eta vs tors. theta energy: -38.480 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: 2 ===================================== Write number: 118 Temperature: 1.050000 Total energy: -435.007302 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -435.007302 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -435.131186 (E_RNA) where: Base-Base interactions energy: -290.729 where: short stacking energy: -132.060 Base-Backbone interact. energy: -0.050 local terms energy: -144.352852 where: bonds (distance) C4'-P energy: -24.452 bonds (distance) P-C4' energy: -23.313 flat angles C4'-P-C4' energy: -34.081 flat angles P-C4'-P energy: -19.823 tors. eta vs tors. theta energy: -42.683 Dist. restrs. and SS energy: 0.124 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 118 Temperature: 1.100000 Total energy: -452.206018 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -452.206018 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -452.444220 (E_RNA) where: Base-Base interactions energy: -310.882 where: short stacking energy: -123.825 Base-Backbone interact. energy: -0.339 local terms energy: -141.222534 where: bonds (distance) C4'-P energy: -27.306 bonds (distance) P-C4' energy: -23.513 flat angles C4'-P-C4' energy: -28.489 flat angles P-C4'-P energy: -25.089 tors. eta vs tors. theta energy: -36.825 Dist. restrs. and SS energy: 0.238 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 118 Temperature: 1.150000 Total energy: -420.875179 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -420.875179 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -422.175669 (E_RNA) where: Base-Base interactions energy: -293.946 where: short stacking energy: -132.585 Base-Backbone interact. energy: -0.159 local terms energy: -128.069778 where: bonds (distance) C4'-P energy: -17.624 bonds (distance) P-C4' energy: -28.454 flat angles C4'-P-C4' energy: -23.219 flat angles P-C4'-P energy: -18.031 tors. eta vs tors. theta energy: -40.741 Dist. restrs. and SS energy: 1.300 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 118 Temperature: 1.200000 Total energy: -411.126363 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -411.126363 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -411.186257 (E_RNA) where: Base-Base interactions energy: -275.568 where: short stacking energy: -124.027 Base-Backbone interact. energy: -0.149 local terms energy: -135.468846 where: bonds (distance) C4'-P energy: -21.752 bonds (distance) P-C4' energy: -21.242 flat angles C4'-P-C4' energy: -32.032 flat angles P-C4'-P energy: -22.775 tors. eta vs tors. theta energy: -37.668 Dist. restrs. and SS energy: 0.060 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 118 Temperature: 1.250000 Total energy: -362.837631 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -362.837631 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -363.266731 (E_RNA) where: Base-Base interactions energy: -241.270 where: short stacking energy: -113.353 Base-Backbone interact. energy: -0.720 local terms energy: -121.276469 where: bonds (distance) C4'-P energy: -23.902 bonds (distance) P-C4' energy: -23.718 flat angles C4'-P-C4' energy: -23.751 flat angles P-C4'-P energy: -19.132 tors. eta vs tors. theta energy: -30.773 Dist. restrs. and SS energy: 0.429 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 118 Temperature: 1.300000 Total energy: -393.245911 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -393.245911 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -393.661448 (E_RNA) where: Base-Base interactions energy: -264.792 where: short stacking energy: -118.765 Base-Backbone interact. energy: -0.059 local terms energy: -128.809810 where: bonds (distance) C4'-P energy: -25.583 bonds (distance) P-C4' energy: -25.027 flat angles C4'-P-C4' energy: -28.246 flat angles P-C4'-P energy: -15.532 tors. eta vs tors. theta energy: -34.422 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: 3 ===================================== Write number: 118 Temperature: 1.350000 Total energy: -352.592680 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -352.592680 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -352.974294 (E_RNA) where: Base-Base interactions energy: -243.518 where: short stacking energy: -114.865 Base-Backbone interact. energy: 0.297 local terms energy: -109.753276 where: bonds (distance) C4'-P energy: -16.637 bonds (distance) P-C4' energy: -16.669 flat angles C4'-P-C4' energy: -24.592 flat angles P-C4'-P energy: -20.022 tors. eta vs tors. theta energy: -31.833 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: 8 ===================================== Write number: 119 Temperature: 0.900000 Total energy: -467.090407 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -467.090407 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -468.176513 (E_RNA) where: Base-Base interactions energy: -316.411 where: short stacking energy: -145.259 Base-Backbone interact. energy: 0.671 local terms energy: -152.436749 where: bonds (distance) C4'-P energy: -26.096 bonds (distance) P-C4' energy: -30.662 flat angles C4'-P-C4' energy: -30.257 flat angles P-C4'-P energy: -19.380 tors. eta vs tors. theta energy: -46.042 Dist. restrs. and SS energy: 1.086 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 119 Temperature: 0.950000 Total energy: -456.671633 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -456.671633 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -457.029162 (E_RNA) where: Base-Base interactions energy: -311.762 where: short stacking energy: -144.001 Base-Backbone interact. energy: -0.005 local terms energy: -145.262776 where: bonds (distance) C4'-P energy: -23.249 bonds (distance) P-C4' energy: -28.204 flat angles C4'-P-C4' energy: -31.923 flat angles P-C4'-P energy: -19.257 tors. eta vs tors. theta energy: -42.630 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: 7 ===================================== Write number: 119 Temperature: 1.000000 Total energy: -457.377138 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -457.377138 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -457.399018 (E_RNA) where: Base-Base interactions energy: -316.378 where: short stacking energy: -148.619 Base-Backbone interact. energy: -0.577 local terms energy: -140.443725 where: bonds (distance) C4'-P energy: -21.363 bonds (distance) P-C4' energy: -23.918 flat angles C4'-P-C4' energy: -28.119 flat angles P-C4'-P energy: -22.344 tors. eta vs tors. theta energy: -44.700 Dist. restrs. and SS energy: 0.022 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 119 Temperature: 1.050000 Total energy: -445.803826 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -445.803826 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -446.058169 (E_RNA) where: Base-Base interactions energy: -301.680 where: short stacking energy: -134.522 Base-Backbone interact. energy: -0.144 local terms energy: -144.234213 where: bonds (distance) C4'-P energy: -26.408 bonds (distance) P-C4' energy: -24.291 flat angles C4'-P-C4' energy: -32.365 flat angles P-C4'-P energy: -20.276 tors. eta vs tors. theta energy: -40.894 Dist. restrs. and SS energy: 0.254 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 119 Temperature: 1.100000 Total energy: -426.955043 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -426.955043 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -427.484102 (E_RNA) where: Base-Base interactions energy: -289.183 where: short stacking energy: -141.922 Base-Backbone interact. energy: -0.013 local terms energy: -138.288135 where: bonds (distance) C4'-P energy: -24.330 bonds (distance) P-C4' energy: -23.469 flat angles C4'-P-C4' energy: -27.287 flat angles P-C4'-P energy: -20.739 tors. eta vs tors. theta energy: -42.464 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: 6, replica: 5 ===================================== Write number: 119 Temperature: 1.150000 Total energy: -429.180887 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -429.180887 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -431.275307 (E_RNA) where: Base-Base interactions energy: -293.742 where: short stacking energy: -130.295 Base-Backbone interact. energy: -0.027 local terms energy: -137.505783 where: bonds (distance) C4'-P energy: -21.933 bonds (distance) P-C4' energy: -23.195 flat angles C4'-P-C4' energy: -29.726 flat angles P-C4'-P energy: -20.770 tors. eta vs tors. theta energy: -41.881 Dist. restrs. and SS energy: 2.094 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 119 Temperature: 1.200000 Total energy: -419.507544 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -419.507544 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -420.976451 (E_RNA) where: Base-Base interactions energy: -288.629 where: short stacking energy: -141.891 Base-Backbone interact. energy: -0.370 local terms energy: -131.977617 where: bonds (distance) C4'-P energy: -23.651 bonds (distance) P-C4' energy: -24.465 flat angles C4'-P-C4' energy: -29.062 flat angles P-C4'-P energy: -14.844 tors. eta vs tors. theta energy: -39.956 Dist. restrs. and SS energy: 1.469 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 119 Temperature: 1.250000 Total energy: -401.161962 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -401.161962 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -401.395964 (E_RNA) where: Base-Base interactions energy: -270.787 where: short stacking energy: -115.918 Base-Backbone interact. energy: -0.443 local terms energy: -130.166326 where: bonds (distance) C4'-P energy: -22.840 bonds (distance) P-C4' energy: -30.795 flat angles C4'-P-C4' energy: -21.878 flat angles P-C4'-P energy: -19.751 tors. eta vs tors. theta energy: -34.903 Dist. restrs. and SS energy: 0.234 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 119 Temperature: 1.300000 Total energy: -360.195016 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -360.195016 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -360.404391 (E_RNA) where: Base-Base interactions energy: -239.502 where: short stacking energy: -117.290 Base-Backbone interact. energy: 0.869 local terms energy: -121.771589 where: bonds (distance) C4'-P energy: -12.086 bonds (distance) P-C4' energy: -25.272 flat angles C4'-P-C4' energy: -30.699 flat angles P-C4'-P energy: -22.463 tors. eta vs tors. theta energy: -31.251 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: 10, replica: 3 ===================================== Write number: 119 Temperature: 1.350000 Total energy: -345.337278 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -345.337278 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -345.532242 (E_RNA) where: Base-Base interactions energy: -234.173 where: short stacking energy: -103.183 Base-Backbone interact. energy: -0.180 local terms energy: -111.179171 where: bonds (distance) C4'-P energy: -9.968 bonds (distance) P-C4' energy: -25.427 flat angles C4'-P-C4' energy: -27.471 flat angles P-C4'-P energy: -23.085 tors. eta vs tors. theta energy: -25.227 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: 1, replica: 8 ===================================== Write number: 120 Temperature: 0.900000 Total energy: -479.759555 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -479.759555 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.359945 (E_RNA) where: Base-Base interactions energy: -329.119 where: short stacking energy: -156.746 Base-Backbone interact. energy: -0.653 local terms energy: -151.587656 where: bonds (distance) C4'-P energy: -24.464 bonds (distance) P-C4' energy: -26.621 flat angles C4'-P-C4' energy: -30.504 flat angles P-C4'-P energy: -24.671 tors. eta vs tors. theta energy: -45.327 Dist. restrs. and SS energy: 1.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 120 Temperature: 0.950000 Total energy: -458.454859 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -458.454859 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -458.689683 (E_RNA) where: Base-Base interactions energy: -306.168 where: short stacking energy: -146.472 Base-Backbone interact. energy: -0.258 local terms energy: -152.263567 where: bonds (distance) C4'-P energy: -29.186 bonds (distance) P-C4' energy: -23.024 flat angles C4'-P-C4' energy: -31.379 flat angles P-C4'-P energy: -24.826 tors. eta vs tors. theta energy: -43.849 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: 1 ===================================== Write number: 120 Temperature: 1.000000 Total energy: -451.064548 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -451.064548 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -451.198439 (E_RNA) where: Base-Base interactions energy: -315.198 where: short stacking energy: -146.507 Base-Backbone interact. energy: -0.003 local terms energy: -135.998180 where: bonds (distance) C4'-P energy: -21.563 bonds (distance) P-C4' energy: -25.793 flat angles C4'-P-C4' energy: -28.926 flat angles P-C4'-P energy: -19.121 tors. eta vs tors. theta energy: -40.596 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: 7 ===================================== Write number: 120 Temperature: 1.050000 Total energy: -441.735497 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -441.735497 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -442.014988 (E_RNA) where: Base-Base interactions energy: -295.513 where: short stacking energy: -141.734 Base-Backbone interact. energy: -0.219 local terms energy: -146.283529 where: bonds (distance) C4'-P energy: -21.071 bonds (distance) P-C4' energy: -29.128 flat angles C4'-P-C4' energy: -26.908 flat angles P-C4'-P energy: -23.786 tors. eta vs tors. theta energy: -45.391 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: 5 ===================================== Write number: 120 Temperature: 1.100000 Total energy: -430.990795 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -430.990795 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -431.824638 (E_RNA) where: Base-Base interactions energy: -294.910 where: short stacking energy: -131.736 Base-Backbone interact. energy: -0.061 local terms energy: -136.853264 where: bonds (distance) C4'-P energy: -24.963 bonds (distance) P-C4' energy: -26.042 flat angles C4'-P-C4' energy: -26.568 flat angles P-C4'-P energy: -18.537 tors. eta vs tors. theta energy: -40.744 Dist. restrs. and SS energy: 0.834 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 120 Temperature: 1.150000 Total energy: -420.894510 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -420.894510 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -420.972117 (E_RNA) where: Base-Base interactions energy: -281.875 where: short stacking energy: -132.937 Base-Backbone interact. energy: 0.213 local terms energy: -139.310589 where: bonds (distance) C4'-P energy: -29.512 bonds (distance) P-C4' energy: -28.513 flat angles C4'-P-C4' energy: -30.339 flat angles P-C4'-P energy: -14.703 tors. eta vs tors. theta energy: -36.244 Dist. restrs. and SS energy: 0.078 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 120 Temperature: 1.200000 Total energy: -373.521270 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -373.521270 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -373.950863 (E_RNA) where: Base-Base interactions energy: -250.389 where: short stacking energy: -113.842 Base-Backbone interact. energy: -0.171 local terms energy: -123.391577 where: bonds (distance) C4'-P energy: -20.450 bonds (distance) P-C4' energy: -25.134 flat angles C4'-P-C4' energy: -25.561 flat angles P-C4'-P energy: -21.881 tors. eta vs tors. theta energy: -30.366 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: 8, replica: 6 ===================================== Write number: 120 Temperature: 1.250000 Total energy: -379.792474 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -379.792474 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -380.027996 (E_RNA) where: Base-Base interactions energy: -256.151 where: short stacking energy: -111.598 Base-Backbone interact. energy: -0.339 local terms energy: -123.538135 where: bonds (distance) C4'-P energy: -21.749 bonds (distance) P-C4' energy: -27.650 flat angles C4'-P-C4' energy: -25.377 flat angles P-C4'-P energy: -16.560 tors. eta vs tors. theta energy: -32.202 Dist. restrs. and SS energy: 0.236 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 120 Temperature: 1.300000 Total energy: -384.882381 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -384.882381 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -385.273516 (E_RNA) where: Base-Base interactions energy: -263.253 where: short stacking energy: -132.882 Base-Backbone interact. energy: -0.007 local terms energy: -122.013203 where: bonds (distance) C4'-P energy: -14.165 bonds (distance) P-C4' energy: -24.514 flat angles C4'-P-C4' energy: -27.961 flat angles P-C4'-P energy: -13.202 tors. eta vs tors. theta energy: -42.171 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: 9 ===================================== Write number: 120 Temperature: 1.350000 Total energy: -347.555013 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -347.555013 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -347.755358 (E_RNA) where: Base-Base interactions energy: -229.506 where: short stacking energy: -120.203 Base-Backbone interact. energy: -0.012 local terms energy: -118.237112 where: bonds (distance) C4'-P energy: -22.980 bonds (distance) P-C4' energy: -17.280 flat angles C4'-P-C4' energy: -25.352 flat angles P-C4'-P energy: -20.750 tors. eta vs tors. theta energy: -31.875 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: 8 ===================================== Write number: 121 Temperature: 0.900000 Total energy: -470.499326 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -470.499326 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -472.261964 (E_RNA) where: Base-Base interactions energy: -331.594 where: short stacking energy: -150.578 Base-Backbone interact. energy: -0.010 local terms energy: -140.657934 where: bonds (distance) C4'-P energy: -25.019 bonds (distance) P-C4' energy: -17.241 flat angles C4'-P-C4' energy: -32.177 flat angles P-C4'-P energy: -22.175 tors. eta vs tors. theta energy: -44.045 Dist. restrs. and SS energy: 1.763 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 121 Temperature: 0.950000 Total energy: -458.623339 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -458.623339 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -458.820207 (E_RNA) where: Base-Base interactions energy: -316.102 where: short stacking energy: -144.646 Base-Backbone interact. energy: -0.004 local terms energy: -142.714475 where: bonds (distance) C4'-P energy: -24.615 bonds (distance) P-C4' energy: -27.010 flat angles C4'-P-C4' energy: -31.338 flat angles P-C4'-P energy: -15.207 tors. eta vs tors. theta energy: -44.544 Dist. restrs. and SS energy: 0.197 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 121 Temperature: 1.000000 Total energy: -446.672073 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -446.672073 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -447.128975 (E_RNA) where: Base-Base interactions energy: -309.482 where: short stacking energy: -125.474 Base-Backbone interact. energy: -0.825 local terms energy: -136.822086 where: bonds (distance) C4'-P energy: -27.198 bonds (distance) P-C4' energy: -28.097 flat angles C4'-P-C4' energy: -26.824 flat angles P-C4'-P energy: -18.809 tors. eta vs tors. theta energy: -35.894 Dist. restrs. and SS energy: 0.457 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 121 Temperature: 1.050000 Total energy: -437.852677 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -437.852677 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -438.978581 (E_RNA) where: Base-Base interactions energy: -295.261 where: short stacking energy: -132.272 Base-Backbone interact. energy: -0.007 local terms energy: -143.711435 where: bonds (distance) C4'-P energy: -27.298 bonds (distance) P-C4' energy: -28.675 flat angles C4'-P-C4' energy: -28.411 flat angles P-C4'-P energy: -16.719 tors. eta vs tors. theta energy: -42.608 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: 5, replica: 5 ===================================== Write number: 121 Temperature: 1.100000 Total energy: -427.229517 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -427.229517 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -428.458346 (E_RNA) where: Base-Base interactions energy: -295.263 where: short stacking energy: -125.569 Base-Backbone interact. energy: -0.048 local terms energy: -133.147189 where: bonds (distance) C4'-P energy: -24.453 bonds (distance) P-C4' energy: -22.983 flat angles C4'-P-C4' energy: -28.356 flat angles P-C4'-P energy: -17.544 tors. eta vs tors. theta energy: -39.811 Dist. restrs. and SS energy: 1.229 (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: 121 Temperature: 1.150000 Total energy: -380.717905 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -380.717905 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -380.981976 (E_RNA) where: Base-Base interactions energy: -259.231 where: short stacking energy: -116.832 Base-Backbone interact. energy: -0.426 local terms energy: -121.325188 where: bonds (distance) C4'-P energy: -18.872 bonds (distance) P-C4' energy: -21.277 flat angles C4'-P-C4' energy: -22.683 flat angles P-C4'-P energy: -22.319 tors. eta vs tors. theta energy: -36.174 Dist. restrs. and SS energy: 0.264 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 121 Temperature: 1.200000 Total energy: -375.644350 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -375.644350 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -375.882208 (E_RNA) where: Base-Base interactions energy: -254.246 where: short stacking energy: -119.138 Base-Backbone interact. energy: 2.172 local terms energy: -123.808548 where: bonds (distance) C4'-P energy: -22.532 bonds (distance) P-C4' energy: -25.067 flat angles C4'-P-C4' energy: -28.344 flat angles P-C4'-P energy: -15.293 tors. eta vs tors. theta energy: -32.572 Dist. restrs. and SS energy: 0.238 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 121 Temperature: 1.250000 Total energy: -397.368719 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -397.368719 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -398.115209 (E_RNA) where: Base-Base interactions energy: -269.244 where: short stacking energy: -129.044 Base-Backbone interact. energy: -0.784 local terms energy: -128.087175 where: bonds (distance) C4'-P energy: -21.026 bonds (distance) P-C4' energy: -25.161 flat angles C4'-P-C4' energy: -26.503 flat angles P-C4'-P energy: -17.275 tors. eta vs tors. theta energy: -38.123 Dist. restrs. and SS energy: 0.746 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 121 Temperature: 1.300000 Total energy: -362.566533 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -362.566533 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -363.029761 (E_RNA) where: Base-Base interactions energy: -233.654 where: short stacking energy: -113.688 Base-Backbone interact. energy: -0.245 local terms energy: -129.130033 where: bonds (distance) C4'-P energy: -18.397 bonds (distance) P-C4' energy: -29.633 flat angles C4'-P-C4' energy: -28.076 flat angles P-C4'-P energy: -19.548 tors. eta vs tors. theta energy: -33.475 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: 9 ===================================== Write number: 121 Temperature: 1.350000 Total energy: -338.651751 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -338.651751 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -338.927685 (E_RNA) where: Base-Base interactions energy: -231.763 where: short stacking energy: -110.129 Base-Backbone interact. energy: -0.739 local terms energy: -106.425137 where: bonds (distance) C4'-P energy: -19.343 bonds (distance) P-C4' energy: -24.774 flat angles C4'-P-C4' energy: -20.141 flat angles P-C4'-P energy: -15.726 tors. eta vs tors. theta energy: -26.442 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: 1, replica: 8 ===================================== Write number: 122 Temperature: 0.900000 Total energy: -476.276595 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.276595 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.181349 (E_RNA) where: Base-Base interactions energy: -325.133 where: short stacking energy: -148.593 Base-Backbone interact. energy: -0.014 local terms energy: -153.034260 where: bonds (distance) C4'-P energy: -24.441 bonds (distance) P-C4' energy: -26.637 flat angles C4'-P-C4' energy: -33.937 flat angles P-C4'-P energy: -20.462 tors. eta vs tors. theta energy: -47.556 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: 2, replica: 1 ===================================== Write number: 122 Temperature: 0.950000 Total energy: -464.616855 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -464.616855 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -464.952881 (E_RNA) where: Base-Base interactions energy: -321.987 where: short stacking energy: -146.456 Base-Backbone interact. energy: -0.004 local terms energy: -142.961741 where: bonds (distance) C4'-P energy: -21.601 bonds (distance) P-C4' energy: -24.628 flat angles C4'-P-C4' energy: -30.867 flat angles P-C4'-P energy: -17.671 tors. eta vs tors. theta energy: -48.195 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: 3, replica: 10 ===================================== Write number: 122 Temperature: 1.000000 Total energy: -447.755599 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -447.755599 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -447.973704 (E_RNA) where: Base-Base interactions energy: -309.988 where: short stacking energy: -128.890 Base-Backbone interact. energy: -0.157 local terms energy: -137.828602 where: bonds (distance) C4'-P energy: -25.646 bonds (distance) P-C4' energy: -27.626 flat angles C4'-P-C4' energy: -27.826 flat angles P-C4'-P energy: -16.936 tors. eta vs tors. theta energy: -39.795 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: 122 Temperature: 1.050000 Total energy: -436.888859 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -436.888859 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -437.230576 (E_RNA) where: Base-Base interactions energy: -301.912 where: short stacking energy: -148.682 Base-Backbone interact. energy: -0.075 local terms energy: -135.243012 where: bonds (distance) C4'-P energy: -21.597 bonds (distance) P-C4' energy: -28.527 flat angles C4'-P-C4' energy: -27.034 flat angles P-C4'-P energy: -13.410 tors. eta vs tors. theta energy: -44.675 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: 4 ===================================== Write number: 122 Temperature: 1.100000 Total energy: -432.478373 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -432.478373 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -432.529265 (E_RNA) where: Base-Base interactions energy: -305.628 where: short stacking energy: -126.487 Base-Backbone interact. energy: 0.655 local terms energy: -127.556133 where: bonds (distance) C4'-P energy: -18.995 bonds (distance) P-C4' energy: -22.497 flat angles C4'-P-C4' energy: -29.670 flat angles P-C4'-P energy: -21.031 tors. eta vs tors. theta energy: -35.362 Dist. restrs. and SS energy: 0.051 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 122 Temperature: 1.150000 Total energy: -427.777830 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -427.777830 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -428.128912 (E_RNA) where: Base-Base interactions energy: -301.031 where: short stacking energy: -129.219 Base-Backbone interact. energy: -0.288 local terms energy: -126.809991 where: bonds (distance) C4'-P energy: -25.099 bonds (distance) P-C4' energy: -18.687 flat angles C4'-P-C4' energy: -22.198 flat angles P-C4'-P energy: -22.557 tors. eta vs tors. theta energy: -38.269 Dist. restrs. and SS energy: 0.351 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 122 Temperature: 1.200000 Total energy: -415.766892 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -415.766892 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -415.880988 (E_RNA) where: Base-Base interactions energy: -286.045 where: short stacking energy: -126.911 Base-Backbone interact. energy: 0.475 local terms energy: -130.311427 where: bonds (distance) C4'-P energy: -30.315 bonds (distance) P-C4' energy: -22.508 flat angles C4'-P-C4' energy: -24.483 flat angles P-C4'-P energy: -13.785 tors. eta vs tors. theta energy: -39.220 Dist. restrs. and SS energy: 0.114 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 122 Temperature: 1.250000 Total energy: -380.740095 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -380.740095 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -383.222338 (E_RNA) where: Base-Base interactions energy: -252.785 where: short stacking energy: -122.031 Base-Backbone interact. energy: -0.419 local terms energy: -130.018151 where: bonds (distance) C4'-P energy: -24.714 bonds (distance) P-C4' energy: -27.213 flat angles C4'-P-C4' energy: -26.408 flat angles P-C4'-P energy: -17.282 tors. eta vs tors. theta energy: -34.401 Dist. restrs. and SS energy: 2.482 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 122 Temperature: 1.300000 Total energy: -348.928043 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -348.928043 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -349.079667 (E_RNA) where: Base-Base interactions energy: -239.060 where: short stacking energy: -102.752 Base-Backbone interact. energy: -1.123 local terms energy: -108.896680 where: bonds (distance) C4'-P energy: -22.256 bonds (distance) P-C4' energy: -27.026 flat angles C4'-P-C4' energy: -18.086 flat angles P-C4'-P energy: -14.840 tors. eta vs tors. theta energy: -26.689 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: 3 ===================================== Write number: 122 Temperature: 1.350000 Total energy: -335.235257 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -335.235257 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -335.468004 (E_RNA) where: Base-Base interactions energy: -216.871 where: short stacking energy: -104.177 Base-Backbone interact. energy: -0.199 local terms energy: -118.397188 where: bonds (distance) C4'-P energy: -26.176 bonds (distance) P-C4' energy: -21.935 flat angles C4'-P-C4' energy: -25.456 flat angles P-C4'-P energy: -14.316 tors. eta vs tors. theta energy: -30.513 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: 8 ===================================== Write number: 123 Temperature: 0.900000 Total energy: -476.956032 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.956032 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.907267 (E_RNA) where: Base-Base interactions energy: -327.706 where: short stacking energy: -154.757 Base-Backbone interact. energy: -0.289 local terms energy: -150.912520 where: bonds (distance) C4'-P energy: -25.505 bonds (distance) P-C4' energy: -27.756 flat angles C4'-P-C4' energy: -31.792 flat angles P-C4'-P energy: -22.964 tors. eta vs tors. theta energy: -42.896 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: 2, replica: 10 ===================================== Write number: 123 Temperature: 0.950000 Total energy: -462.332518 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -462.332518 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -462.622812 (E_RNA) where: Base-Base interactions energy: -315.291 where: short stacking energy: -146.876 Base-Backbone interact. energy: -0.706 local terms energy: -146.626597 where: bonds (distance) C4'-P energy: -27.914 bonds (distance) P-C4' energy: -25.046 flat angles C4'-P-C4' energy: -30.825 flat angles P-C4'-P energy: -21.558 tors. eta vs tors. theta energy: -41.283 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: 123 Temperature: 1.000000 Total energy: -440.924571 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -440.924571 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -441.202298 (E_RNA) where: Base-Base interactions energy: -303.359 where: short stacking energy: -148.372 Base-Backbone interact. energy: -0.742 local terms energy: -137.101780 where: bonds (distance) C4'-P energy: -28.004 bonds (distance) P-C4' energy: -20.392 flat angles C4'-P-C4' energy: -24.869 flat angles P-C4'-P energy: -19.319 tors. eta vs tors. theta energy: -44.518 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: 4 ===================================== Write number: 123 Temperature: 1.050000 Total energy: -450.935238 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -450.935238 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -451.151075 (E_RNA) where: Base-Base interactions energy: -308.568 where: short stacking energy: -144.041 Base-Backbone interact. energy: 0.221 local terms energy: -142.803999 where: bonds (distance) C4'-P energy: -25.200 bonds (distance) P-C4' energy: -25.076 flat angles C4'-P-C4' energy: -29.261 flat angles P-C4'-P energy: -25.127 tors. eta vs tors. theta energy: -38.141 Dist. restrs. and SS energy: 0.216 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 123 Temperature: 1.100000 Total energy: -439.713956 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -439.713956 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -440.014660 (E_RNA) where: Base-Base interactions energy: -299.964 where: short stacking energy: -134.668 Base-Backbone interact. energy: -1.499 local terms energy: -138.551976 where: bonds (distance) C4'-P energy: -20.200 bonds (distance) P-C4' energy: -27.136 flat angles C4'-P-C4' energy: -32.908 flat angles P-C4'-P energy: -17.448 tors. eta vs tors. theta energy: -40.860 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: 6, replica: 5 ===================================== Write number: 123 Temperature: 1.150000 Total energy: -439.369573 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -439.369573 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -439.640071 (E_RNA) where: Base-Base interactions energy: -299.916 where: short stacking energy: -125.610 Base-Backbone interact. energy: -0.330 local terms energy: -139.393707 where: bonds (distance) C4'-P energy: -24.766 bonds (distance) P-C4' energy: -27.796 flat angles C4'-P-C4' energy: -29.797 flat angles P-C4'-P energy: -20.152 tors. eta vs tors. theta energy: -36.883 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: 123 Temperature: 1.200000 Total energy: -404.541787 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -404.541787 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -404.636714 (E_RNA) where: Base-Base interactions energy: -283.694 where: short stacking energy: -132.272 Base-Backbone interact. energy: -0.476 local terms energy: -120.466031 where: bonds (distance) C4'-P energy: -16.879 bonds (distance) P-C4' energy: -23.698 flat angles C4'-P-C4' energy: -25.929 flat angles P-C4'-P energy: -13.709 tors. eta vs tors. theta energy: -40.251 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: 2 ===================================== Write number: 123 Temperature: 1.250000 Total energy: -374.730787 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -374.730787 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -375.048558 (E_RNA) where: Base-Base interactions energy: -248.518 where: short stacking energy: -108.561 Base-Backbone interact. energy: -0.699 local terms energy: -125.830985 where: bonds (distance) C4'-P energy: -20.771 bonds (distance) P-C4' energy: -25.460 flat angles C4'-P-C4' energy: -31.137 flat angles P-C4'-P energy: -16.301 tors. eta vs tors. theta energy: -32.162 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: 9, replica: 9 ===================================== Write number: 123 Temperature: 1.300000 Total energy: -367.961755 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -367.961755 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -368.524218 (E_RNA) where: Base-Base interactions energy: -247.012 where: short stacking energy: -113.941 Base-Backbone interact. energy: 2.099 local terms energy: -123.610783 where: bonds (distance) C4'-P energy: -26.858 bonds (distance) P-C4' energy: -25.207 flat angles C4'-P-C4' energy: -16.756 flat angles P-C4'-P energy: -22.437 tors. eta vs tors. theta energy: -32.353 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: 10, replica: 3 ===================================== Write number: 123 Temperature: 1.350000 Total energy: -347.916867 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -347.916867 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -348.194695 (E_RNA) where: Base-Base interactions energy: -241.900 where: short stacking energy: -110.866 Base-Backbone interact. energy: -0.769 local terms energy: -105.526329 where: bonds (distance) C4'-P energy: -21.149 bonds (distance) P-C4' energy: -19.373 flat angles C4'-P-C4' energy: -23.728 flat angles P-C4'-P energy: -10.449 tors. eta vs tors. theta energy: -30.828 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: 8 ===================================== Write number: 124 Temperature: 0.900000 Total energy: -463.250585 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -463.250585 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -463.333807 (E_RNA) where: Base-Base interactions energy: -311.117 where: short stacking energy: -147.777 Base-Backbone interact. energy: -0.514 local terms energy: -151.702910 where: bonds (distance) C4'-P energy: -26.763 bonds (distance) P-C4' energy: -25.053 flat angles C4'-P-C4' energy: -34.006 flat angles P-C4'-P energy: -20.805 tors. eta vs tors. theta energy: -45.076 Dist. restrs. and SS energy: 0.083 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 124 Temperature: 0.950000 Total energy: -460.325789 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -460.325789 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -460.561347 (E_RNA) where: Base-Base interactions energy: -320.753 where: short stacking energy: -141.248 Base-Backbone interact. energy: -0.386 local terms energy: -139.422381 where: bonds (distance) C4'-P energy: -21.439 bonds (distance) P-C4' energy: -25.686 flat angles C4'-P-C4' energy: -31.660 flat angles P-C4'-P energy: -18.642 tors. eta vs tors. theta energy: -41.996 Dist. restrs. and SS energy: 0.236 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 124 Temperature: 1.000000 Total energy: -459.504654 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -459.504654 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -459.583675 (E_RNA) where: Base-Base interactions energy: -326.469 where: short stacking energy: -135.533 Base-Backbone interact. energy: -0.080 local terms energy: -133.034630 where: bonds (distance) C4'-P energy: -21.263 bonds (distance) P-C4' energy: -24.996 flat angles C4'-P-C4' energy: -30.567 flat angles P-C4'-P energy: -16.962 tors. eta vs tors. theta energy: -39.247 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: 1 ===================================== Write number: 124 Temperature: 1.050000 Total energy: -446.257668 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -446.257668 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -446.362377 (E_RNA) where: Base-Base interactions energy: -295.586 where: short stacking energy: -139.967 Base-Backbone interact. energy: -0.010 local terms energy: -150.766592 where: bonds (distance) C4'-P energy: -27.098 bonds (distance) P-C4' energy: -31.530 flat angles C4'-P-C4' energy: -29.576 flat angles P-C4'-P energy: -16.821 tors. eta vs tors. theta energy: -45.741 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: 7 ===================================== Write number: 124 Temperature: 1.100000 Total energy: -432.302974 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -432.302974 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -432.697896 (E_RNA) where: Base-Base interactions energy: -283.129 where: short stacking energy: -138.540 Base-Backbone interact. energy: -0.077 local terms energy: -149.492432 where: bonds (distance) C4'-P energy: -26.200 bonds (distance) P-C4' energy: -26.342 flat angles C4'-P-C4' energy: -32.067 flat angles P-C4'-P energy: -21.866 tors. eta vs tors. theta energy: -43.016 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: 124 Temperature: 1.150000 Total energy: -402.135438 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -402.135438 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -403.532347 (E_RNA) where: Base-Base interactions energy: -267.668 where: short stacking energy: -109.459 Base-Backbone interact. energy: -0.312 local terms energy: -135.552755 where: bonds (distance) C4'-P energy: -26.842 bonds (distance) P-C4' energy: -23.931 flat angles C4'-P-C4' energy: -26.465 flat angles P-C4'-P energy: -23.662 tors. eta vs tors. theta energy: -34.652 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: 7, replica: 2 ===================================== Write number: 124 Temperature: 1.200000 Total energy: -368.336455 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -368.336455 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -368.536776 (E_RNA) where: Base-Base interactions energy: -237.473 where: short stacking energy: -102.397 Base-Backbone interact. energy: -0.847 local terms energy: -130.217065 where: bonds (distance) C4'-P energy: -24.303 bonds (distance) P-C4' energy: -26.575 flat angles C4'-P-C4' energy: -31.376 flat angles P-C4'-P energy: -21.664 tors. eta vs tors. theta energy: -26.299 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: 6 ===================================== Write number: 124 Temperature: 1.250000 Total energy: -402.718082 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -402.718082 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -405.322223 (E_RNA) where: Base-Base interactions energy: -274.232 where: short stacking energy: -117.589 Base-Backbone interact. energy: -0.247 local terms energy: -130.843288 where: bonds (distance) C4'-P energy: -24.241 bonds (distance) P-C4' energy: -25.276 flat angles C4'-P-C4' energy: -24.946 flat angles P-C4'-P energy: -18.425 tors. eta vs tors. theta energy: -37.955 Dist. restrs. and SS energy: 2.604 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 124 Temperature: 1.300000 Total energy: -363.630906 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -363.630906 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -363.715385 (E_RNA) where: Base-Base interactions energy: -245.055 where: short stacking energy: -113.758 Base-Backbone interact. energy: -0.300 local terms energy: -118.360807 where: bonds (distance) C4'-P energy: -21.984 bonds (distance) P-C4' energy: -22.601 flat angles C4'-P-C4' energy: -23.812 flat angles P-C4'-P energy: -12.895 tors. eta vs tors. theta energy: -37.068 Dist. restrs. and SS energy: 0.084 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 124 Temperature: 1.350000 Total energy: -333.331128 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -333.331128 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -334.995672 (E_RNA) where: Base-Base interactions energy: -235.118 where: short stacking energy: -111.962 Base-Backbone interact. energy: -0.724 local terms energy: -99.152986 where: bonds (distance) C4'-P energy: -16.649 bonds (distance) P-C4' energy: -20.210 flat angles C4'-P-C4' energy: -23.471 flat angles P-C4'-P energy: -8.679 tors. eta vs tors. theta energy: -30.144 Dist. restrs. and SS energy: 1.665 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 125 Temperature: 0.900000 Total energy: -467.240021 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -467.240021 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -467.316681 (E_RNA) where: Base-Base interactions energy: -311.403 where: short stacking energy: -150.833 Base-Backbone interact. energy: -0.393 local terms energy: -155.521036 where: bonds (distance) C4'-P energy: -29.304 bonds (distance) P-C4' energy: -29.924 flat angles C4'-P-C4' energy: -29.953 flat angles P-C4'-P energy: -19.729 tors. eta vs tors. theta energy: -46.611 Dist. restrs. and SS energy: 0.077 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 125 Temperature: 0.950000 Total energy: -465.187738 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -465.187738 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -465.809136 (E_RNA) where: Base-Base interactions energy: -319.646 where: short stacking energy: -142.582 Base-Backbone interact. energy: -1.647 local terms energy: -144.516287 where: bonds (distance) C4'-P energy: -27.413 bonds (distance) P-C4' energy: -27.350 flat angles C4'-P-C4' energy: -30.944 flat angles P-C4'-P energy: -16.898 tors. eta vs tors. theta energy: -41.911 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: 3, replica: 10 ===================================== Write number: 125 Temperature: 1.000000 Total energy: -452.833894 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -452.833894 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -452.884819 (E_RNA) where: Base-Base interactions energy: -313.375 where: short stacking energy: -134.489 Base-Backbone interact. energy: -0.061 local terms energy: -139.448958 where: bonds (distance) C4'-P energy: -20.095 bonds (distance) P-C4' energy: -27.831 flat angles C4'-P-C4' energy: -26.592 flat angles P-C4'-P energy: -21.239 tors. eta vs tors. theta energy: -43.693 Dist. restrs. and SS energy: 0.051 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 125 Temperature: 1.050000 Total energy: -435.919744 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -435.919744 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -436.723778 (E_RNA) where: Base-Base interactions energy: -305.340 where: short stacking energy: -137.801 Base-Backbone interact. energy: -0.098 local terms energy: -131.285810 where: bonds (distance) C4'-P energy: -15.179 bonds (distance) P-C4' energy: -27.238 flat angles C4'-P-C4' energy: -29.537 flat angles P-C4'-P energy: -16.333 tors. eta vs tors. theta energy: -43.000 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: 5, replica: 1 ===================================== Write number: 125 Temperature: 1.100000 Total energy: -438.549308 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -438.549308 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -438.833862 (E_RNA) where: Base-Base interactions energy: -298.931 where: short stacking energy: -149.025 Base-Backbone interact. energy: -0.002 local terms energy: -139.900531 where: bonds (distance) C4'-P energy: -20.804 bonds (distance) P-C4' energy: -22.447 flat angles C4'-P-C4' energy: -30.133 flat angles P-C4'-P energy: -18.975 tors. eta vs tors. theta energy: -47.541 Dist. restrs. and SS energy: 0.285 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 125 Temperature: 1.150000 Total energy: -420.743564 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -420.743564 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -421.173724 (E_RNA) where: Base-Base interactions energy: -284.221 where: short stacking energy: -131.521 Base-Backbone interact. energy: -1.127 local terms energy: -135.825630 where: bonds (distance) C4'-P energy: -26.097 bonds (distance) P-C4' energy: -29.846 flat angles C4'-P-C4' energy: -22.945 flat angles P-C4'-P energy: -17.474 tors. eta vs tors. theta energy: -39.464 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: 2 ===================================== Write number: 125 Temperature: 1.200000 Total energy: -385.531669 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -385.531669 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -385.943025 (E_RNA) where: Base-Base interactions energy: -270.819 where: short stacking energy: -124.418 Base-Backbone interact. energy: 0.020 local terms energy: -115.143660 where: bonds (distance) C4'-P energy: -18.865 bonds (distance) P-C4' energy: -23.307 flat angles C4'-P-C4' energy: -23.476 flat angles P-C4'-P energy: -17.622 tors. eta vs tors. theta energy: -31.874 Dist. restrs. and SS energy: 0.411 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 125 Temperature: 1.250000 Total energy: -356.456822 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -356.456822 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -357.161063 (E_RNA) where: Base-Base interactions energy: -241.565 where: short stacking energy: -98.963 Base-Backbone interact. energy: 1.124 local terms energy: -116.720032 where: bonds (distance) C4'-P energy: -26.147 bonds (distance) P-C4' energy: -19.997 flat angles C4'-P-C4' energy: -23.647 flat angles P-C4'-P energy: -18.785 tors. eta vs tors. theta energy: -28.144 Dist. restrs. and SS energy: 0.704 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 125 Temperature: 1.300000 Total energy: -378.609530 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -378.609530 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -379.180383 (E_RNA) where: Base-Base interactions energy: -256.595 where: short stacking energy: -114.847 Base-Backbone interact. energy: -0.353 local terms energy: -122.232906 where: bonds (distance) C4'-P energy: -23.793 bonds (distance) P-C4' energy: -24.012 flat angles C4'-P-C4' energy: -31.178 flat angles P-C4'-P energy: -17.029 tors. eta vs tors. theta energy: -26.222 Dist. restrs. and SS energy: 0.571 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 125 Temperature: 1.350000 Total energy: -350.436500 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -350.436500 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -351.431925 (E_RNA) where: Base-Base interactions energy: -242.720 where: short stacking energy: -112.249 Base-Backbone interact. energy: 0.837 local terms energy: -109.549455 where: bonds (distance) C4'-P energy: -14.532 bonds (distance) P-C4' energy: -16.425 flat angles C4'-P-C4' energy: -27.715 flat angles P-C4'-P energy: -10.793 tors. eta vs tors. theta energy: -40.083 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: 1, replica: 4 ===================================== Write number: 126 Temperature: 0.900000 Total energy: -460.040211 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -460.040211 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -462.134912 (E_RNA) where: Base-Base interactions energy: -317.023 where: short stacking energy: -145.044 Base-Backbone interact. energy: -0.171 local terms energy: -144.941618 where: bonds (distance) C4'-P energy: -24.479 bonds (distance) P-C4' energy: -23.628 flat angles C4'-P-C4' energy: -32.044 flat angles P-C4'-P energy: -22.037 tors. eta vs tors. theta energy: -42.755 Dist. restrs. and SS energy: 2.095 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 126 Temperature: 0.950000 Total energy: -454.191863 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -454.191863 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -455.167870 (E_RNA) where: Base-Base interactions energy: -317.985 where: short stacking energy: -146.311 Base-Backbone interact. energy: 0.886 local terms energy: -138.069144 where: bonds (distance) C4'-P energy: -27.360 bonds (distance) P-C4' energy: -17.976 flat angles C4'-P-C4' energy: -27.281 flat angles P-C4'-P energy: -20.580 tors. eta vs tors. theta energy: -44.873 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: 3, replica: 7 ===================================== Write number: 126 Temperature: 1.000000 Total energy: -458.041620 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -458.041620 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -460.293406 (E_RNA) where: Base-Base interactions energy: -308.807 where: short stacking energy: -147.514 Base-Backbone interact. energy: -0.015 local terms energy: -151.471489 where: bonds (distance) C4'-P energy: -27.615 bonds (distance) P-C4' energy: -29.098 flat angles C4'-P-C4' energy: -32.995 flat angles P-C4'-P energy: -18.234 tors. eta vs tors. theta energy: -43.529 Dist. restrs. and SS energy: 2.252 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 126 Temperature: 1.050000 Total energy: -438.695462 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -438.695462 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -439.530317 (E_RNA) where: Base-Base interactions energy: -290.119 where: short stacking energy: -121.641 Base-Backbone interact. energy: -0.264 local terms energy: -149.146976 where: bonds (distance) C4'-P energy: -28.349 bonds (distance) P-C4' energy: -27.872 flat angles C4'-P-C4' energy: -30.291 flat angles P-C4'-P energy: -24.377 tors. eta vs tors. theta energy: -38.257 Dist. restrs. and SS energy: 0.835 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 126 Temperature: 1.100000 Total energy: -432.066075 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -432.066075 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -432.631352 (E_RNA) where: Base-Base interactions energy: -301.881 where: short stacking energy: -135.897 Base-Backbone interact. energy: -0.041 local terms energy: -130.710012 where: bonds (distance) C4'-P energy: -19.158 bonds (distance) P-C4' energy: -26.582 flat angles C4'-P-C4' energy: -30.567 flat angles P-C4'-P energy: -12.324 tors. eta vs tors. theta energy: -42.080 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: 6, replica: 5 ===================================== Write number: 126 Temperature: 1.150000 Total energy: -431.331957 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -431.331957 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -431.420785 (E_RNA) where: Base-Base interactions energy: -293.413 where: short stacking energy: -118.909 Base-Backbone interact. energy: -0.063 local terms energy: -137.944136 where: bonds (distance) C4'-P energy: -24.666 bonds (distance) P-C4' energy: -29.913 flat angles C4'-P-C4' energy: -29.640 flat angles P-C4'-P energy: -16.948 tors. eta vs tors. theta energy: -36.776 Dist. restrs. and SS energy: 0.089 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 126 Temperature: 1.200000 Total energy: -371.233358 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -371.233358 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -371.288887 (E_RNA) where: Base-Base interactions energy: -250.974 where: short stacking energy: -119.419 Base-Backbone interact. energy: -0.122 local terms energy: -120.192884 where: bonds (distance) C4'-P energy: -21.204 bonds (distance) P-C4' energy: -17.021 flat angles C4'-P-C4' energy: -29.789 flat angles P-C4'-P energy: -21.738 tors. eta vs tors. theta energy: -30.440 Dist. restrs. and SS energy: 0.056 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 126 Temperature: 1.250000 Total energy: -378.474603 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -378.474603 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -378.662613 (E_RNA) where: Base-Base interactions energy: -251.781 where: short stacking energy: -127.531 Base-Backbone interact. energy: -0.325 local terms energy: -126.556373 where: bonds (distance) C4'-P energy: -21.829 bonds (distance) P-C4' energy: -20.056 flat angles C4'-P-C4' energy: -24.477 flat angles P-C4'-P energy: -22.837 tors. eta vs tors. theta energy: -37.358 Dist. restrs. and SS energy: 0.188 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 126 Temperature: 1.300000 Total energy: -368.516340 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -368.516340 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -368.615695 (E_RNA) where: Base-Base interactions energy: -244.346 where: short stacking energy: -120.251 Base-Backbone interact. energy: -0.016 local terms energy: -124.253338 where: bonds (distance) C4'-P energy: -25.588 bonds (distance) P-C4' energy: -19.211 flat angles C4'-P-C4' energy: -29.785 flat angles P-C4'-P energy: -13.890 tors. eta vs tors. theta energy: -35.779 Dist. restrs. and SS energy: 0.099 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 126 Temperature: 1.350000 Total energy: -347.558714 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -347.558714 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -348.682585 (E_RNA) where: Base-Base interactions energy: -243.764 where: short stacking energy: -110.193 Base-Backbone interact. energy: -0.098 local terms energy: -104.820491 where: bonds (distance) C4'-P energy: -16.893 bonds (distance) P-C4' energy: -21.193 flat angles C4'-P-C4' energy: -22.825 flat angles P-C4'-P energy: -13.395 tors. eta vs tors. theta energy: -30.514 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: 127 Temperature: 0.900000 Total energy: -477.978968 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.978968 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.224080 (E_RNA) where: Base-Base interactions energy: -336.329 where: short stacking energy: -148.558 Base-Backbone interact. energy: -0.198 local terms energy: -141.696727 where: bonds (distance) C4'-P energy: -22.296 bonds (distance) P-C4' energy: -27.066 flat angles C4'-P-C4' energy: -30.517 flat angles P-C4'-P energy: -20.862 tors. eta vs tors. theta energy: -40.956 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: 7 ===================================== Write number: 127 Temperature: 0.950000 Total energy: -463.321869 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -463.321869 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -464.615810 (E_RNA) where: Base-Base interactions energy: -316.042 where: short stacking energy: -143.734 Base-Backbone interact. energy: -0.903 local terms energy: -147.670209 where: bonds (distance) C4'-P energy: -28.380 bonds (distance) P-C4' energy: -24.950 flat angles C4'-P-C4' energy: -27.415 flat angles P-C4'-P energy: -23.808 tors. eta vs tors. theta energy: -43.118 Dist. restrs. and SS energy: 1.294 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 127 Temperature: 1.000000 Total energy: -453.419344 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -453.419344 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -455.343856 (E_RNA) where: Base-Base interactions energy: -318.931 where: short stacking energy: -148.152 Base-Backbone interact. energy: -0.417 local terms energy: -135.996174 where: bonds (distance) C4'-P energy: -22.607 bonds (distance) P-C4' energy: -24.086 flat angles C4'-P-C4' energy: -26.206 flat angles P-C4'-P energy: -16.825 tors. eta vs tors. theta energy: -46.272 Dist. restrs. and SS energy: 1.925 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 127 Temperature: 1.050000 Total energy: -460.035421 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -460.035421 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -461.810715 (E_RNA) where: Base-Base interactions energy: -311.238 where: short stacking energy: -141.882 Base-Backbone interact. energy: 0.034 local terms energy: -150.607352 where: bonds (distance) C4'-P energy: -32.096 bonds (distance) P-C4' energy: -24.405 flat angles C4'-P-C4' energy: -30.709 flat angles P-C4'-P energy: -18.818 tors. eta vs tors. theta energy: -44.579 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: 5, replica: 10 ===================================== Write number: 127 Temperature: 1.100000 Total energy: -431.942600 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -431.942600 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -432.004409 (E_RNA) where: Base-Base interactions energy: -300.692 where: short stacking energy: -130.796 Base-Backbone interact. energy: -0.099 local terms energy: -131.213491 where: bonds (distance) C4'-P energy: -26.003 bonds (distance) P-C4' energy: -23.509 flat angles C4'-P-C4' energy: -26.836 flat angles P-C4'-P energy: -18.224 tors. eta vs tors. theta energy: -36.642 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: 5 ===================================== Write number: 127 Temperature: 1.150000 Total energy: -413.050633 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -413.050633 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -413.102530 (E_RNA) where: Base-Base interactions energy: -285.697 where: short stacking energy: -121.553 Base-Backbone interact. energy: -0.262 local terms energy: -127.143704 where: bonds (distance) C4'-P energy: -18.933 bonds (distance) P-C4' energy: -24.423 flat angles C4'-P-C4' energy: -27.112 flat angles P-C4'-P energy: -22.452 tors. eta vs tors. theta energy: -34.224 Dist. restrs. and SS energy: 0.052 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 127 Temperature: 1.200000 Total energy: -389.670331 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -389.670331 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -391.432746 (E_RNA) where: Base-Base interactions energy: -260.093 where: short stacking energy: -123.755 Base-Backbone interact. energy: -0.024 local terms energy: -131.315648 where: bonds (distance) C4'-P energy: -23.215 bonds (distance) P-C4' energy: -22.062 flat angles C4'-P-C4' energy: -28.269 flat angles P-C4'-P energy: -18.689 tors. eta vs tors. theta energy: -39.081 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: 8, replica: 3 ===================================== Write number: 127 Temperature: 1.250000 Total energy: -377.522976 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -377.522976 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -377.669961 (E_RNA) where: Base-Base interactions energy: -247.952 where: short stacking energy: -102.191 Base-Backbone interact. energy: -0.433 local terms energy: -129.284455 where: bonds (distance) C4'-P energy: -23.272 bonds (distance) P-C4' energy: -24.653 flat angles C4'-P-C4' energy: -31.282 flat angles P-C4'-P energy: -16.886 tors. eta vs tors. theta energy: -33.191 Dist. restrs. and SS energy: 0.147 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 127 Temperature: 1.300000 Total energy: -381.814968 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -381.814968 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -382.822929 (E_RNA) where: Base-Base interactions energy: -258.524 where: short stacking energy: -126.246 Base-Backbone interact. energy: -0.296 local terms energy: -124.002927 where: bonds (distance) C4'-P energy: -21.291 bonds (distance) P-C4' energy: -18.138 flat angles C4'-P-C4' energy: -29.085 flat angles P-C4'-P energy: -18.302 tors. eta vs tors. theta energy: -37.188 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: 9 ===================================== Write number: 127 Temperature: 1.350000 Total energy: -377.055496 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -377.055496 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -377.231452 (E_RNA) where: Base-Base interactions energy: -263.461 where: short stacking energy: -113.550 Base-Backbone interact. energy: -0.178 local terms energy: -113.591838 where: bonds (distance) C4'-P energy: -19.280 bonds (distance) P-C4' energy: -21.509 flat angles C4'-P-C4' energy: -24.321 flat angles P-C4'-P energy: -16.201 tors. eta vs tors. theta energy: -32.281 Dist. restrs. and SS energy: 0.176 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 128 Temperature: 0.900000 Total energy: -477.708408 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.708408 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.987302 (E_RNA) where: Base-Base interactions energy: -337.631 where: short stacking energy: -149.644 Base-Backbone interact. energy: -0.012 local terms energy: -140.344381 where: bonds (distance) C4'-P energy: -20.938 bonds (distance) P-C4' energy: -20.805 flat angles C4'-P-C4' energy: -31.398 flat angles P-C4'-P energy: -25.117 tors. eta vs tors. theta energy: -42.086 Dist. restrs. and SS energy: 0.279 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 128 Temperature: 0.950000 Total energy: -465.400548 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -465.400548 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -468.892337 (E_RNA) where: Base-Base interactions energy: -311.069 where: short stacking energy: -140.760 Base-Backbone interact. energy: -0.027 local terms energy: -157.796522 where: bonds (distance) C4'-P energy: -29.545 bonds (distance) P-C4' energy: -28.300 flat angles C4'-P-C4' energy: -30.827 flat angles P-C4'-P energy: -20.131 tors. eta vs tors. theta energy: -48.992 Dist. restrs. and SS energy: 3.492 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 128 Temperature: 1.000000 Total energy: -456.019846 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -456.019846 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -456.460930 (E_RNA) where: Base-Base interactions energy: -304.242 where: short stacking energy: -153.199 Base-Backbone interact. energy: -0.025 local terms energy: -152.194204 where: bonds (distance) C4'-P energy: -30.029 bonds (distance) P-C4' energy: -28.255 flat angles C4'-P-C4' energy: -32.311 flat angles P-C4'-P energy: -16.991 tors. eta vs tors. theta energy: -44.608 Dist. restrs. and SS energy: 0.441 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 128 Temperature: 1.050000 Total energy: -442.885147 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -442.885147 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -443.849210 (E_RNA) where: Base-Base interactions energy: -298.175 where: short stacking energy: -138.988 Base-Backbone interact. energy: -0.016 local terms energy: -145.657820 where: bonds (distance) C4'-P energy: -20.839 bonds (distance) P-C4' energy: -28.222 flat angles C4'-P-C4' energy: -31.908 flat angles P-C4'-P energy: -18.980 tors. eta vs tors. theta energy: -45.709 Dist. restrs. and SS energy: 0.964 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 128 Temperature: 1.100000 Total energy: -439.942017 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -439.942017 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -440.304103 (E_RNA) where: Base-Base interactions energy: -299.676 where: short stacking energy: -129.037 Base-Backbone interact. energy: 0.824 local terms energy: -141.452202 where: bonds (distance) C4'-P energy: -25.662 bonds (distance) P-C4' energy: -28.226 flat angles C4'-P-C4' energy: -27.344 flat angles P-C4'-P energy: -19.911 tors. eta vs tors. theta energy: -40.310 Dist. restrs. and SS energy: 0.362 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 128 Temperature: 1.150000 Total energy: -404.342435 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -404.342435 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -404.395662 (E_RNA) where: Base-Base interactions energy: -287.239 where: short stacking energy: -136.018 Base-Backbone interact. energy: -0.115 local terms energy: -117.042074 where: bonds (distance) C4'-P energy: -20.670 bonds (distance) P-C4' energy: -14.021 flat angles C4'-P-C4' energy: -22.690 flat angles P-C4'-P energy: -22.615 tors. eta vs tors. theta energy: -37.046 Dist. restrs. and SS energy: 0.053 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 128 Temperature: 1.200000 Total energy: -390.757995 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -390.757995 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -390.818149 (E_RNA) where: Base-Base interactions energy: -263.368 where: short stacking energy: -124.093 Base-Backbone interact. energy: -0.293 local terms energy: -127.156991 where: bonds (distance) C4'-P energy: -28.535 bonds (distance) P-C4' energy: -26.280 flat angles C4'-P-C4' energy: -23.067 flat angles P-C4'-P energy: -16.385 tors. eta vs tors. theta energy: -32.891 Dist. restrs. and SS energy: 0.060 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 128 Temperature: 1.250000 Total energy: -386.965017 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -386.965017 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -387.380511 (E_RNA) where: Base-Base interactions energy: -265.092 where: short stacking energy: -118.548 Base-Backbone interact. energy: -0.018 local terms energy: -122.270801 where: bonds (distance) C4'-P energy: -15.476 bonds (distance) P-C4' energy: -19.101 flat angles C4'-P-C4' energy: -30.376 flat angles P-C4'-P energy: -20.312 tors. eta vs tors. theta energy: -37.006 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: 9 ===================================== Write number: 128 Temperature: 1.300000 Total energy: -377.726914 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -377.726914 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -378.548201 (E_RNA) where: Base-Base interactions energy: -258.573 where: short stacking energy: -120.087 Base-Backbone interact. energy: -0.988 local terms energy: -118.987528 where: bonds (distance) C4'-P energy: -23.083 bonds (distance) P-C4' energy: -16.013 flat angles C4'-P-C4' energy: -27.425 flat angles P-C4'-P energy: -16.254 tors. eta vs tors. theta energy: -36.214 Dist. restrs. and SS energy: 0.821 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 128 Temperature: 1.350000 Total energy: -346.086810 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -346.086810 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -346.177762 (E_RNA) where: Base-Base interactions energy: -239.178 where: short stacking energy: -104.803 Base-Backbone interact. energy: 0.356 local terms energy: -107.356008 where: bonds (distance) C4'-P energy: -19.277 bonds (distance) P-C4' energy: -25.162 flat angles C4'-P-C4' energy: -23.272 flat angles P-C4'-P energy: -8.402 tors. eta vs tors. theta energy: -31.242 Dist. restrs. and SS energy: 0.091 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 129 Temperature: 0.900000 Total energy: -471.258770 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -471.258770 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -471.343585 (E_RNA) where: Base-Base interactions energy: -328.679 where: short stacking energy: -141.441 Base-Backbone interact. energy: -0.567 local terms energy: -142.097523 where: bonds (distance) C4'-P energy: -24.798 bonds (distance) P-C4' energy: -25.524 flat angles C4'-P-C4' energy: -32.300 flat angles P-C4'-P energy: -17.813 tors. eta vs tors. theta energy: -41.661 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: 7 ===================================== Write number: 129 Temperature: 0.950000 Total energy: -459.038257 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -459.038257 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -461.087046 (E_RNA) where: Base-Base interactions energy: -313.988 where: short stacking energy: -135.464 Base-Backbone interact. energy: -0.322 local terms energy: -146.777042 where: bonds (distance) C4'-P energy: -28.725 bonds (distance) P-C4' energy: -23.906 flat angles C4'-P-C4' energy: -24.330 flat angles P-C4'-P energy: -25.056 tors. eta vs tors. theta energy: -44.761 Dist. restrs. and SS energy: 2.049 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 129 Temperature: 1.000000 Total energy: -444.605454 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -444.605454 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -445.139598 (E_RNA) where: Base-Base interactions energy: -304.677 where: short stacking energy: -130.818 Base-Backbone interact. energy: -0.566 local terms energy: -139.896938 where: bonds (distance) C4'-P energy: -27.906 bonds (distance) P-C4' energy: -26.872 flat angles C4'-P-C4' energy: -29.262 flat angles P-C4'-P energy: -13.414 tors. eta vs tors. theta energy: -42.444 Dist. restrs. and SS energy: 0.534 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 129 Temperature: 1.050000 Total energy: -456.845518 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -456.845518 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -457.334735 (E_RNA) where: Base-Base interactions energy: -322.919 where: short stacking energy: -130.216 Base-Backbone interact. energy: -1.869 local terms energy: -132.546996 where: bonds (distance) C4'-P energy: -21.391 bonds (distance) P-C4' energy: -27.917 flat angles C4'-P-C4' energy: -27.521 flat angles P-C4'-P energy: -17.421 tors. eta vs tors. theta energy: -38.298 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: 5, replica: 8 ===================================== Write number: 129 Temperature: 1.100000 Total energy: -420.969219 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -420.969219 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -421.073450 (E_RNA) where: Base-Base interactions energy: -286.262 where: short stacking energy: -128.636 Base-Backbone interact. energy: -0.004 local terms energy: -134.807378 where: bonds (distance) C4'-P energy: -26.171 bonds (distance) P-C4' energy: -17.962 flat angles C4'-P-C4' energy: -31.270 flat angles P-C4'-P energy: -16.189 tors. eta vs tors. theta energy: -43.215 Dist. restrs. and SS energy: 0.104 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 129 Temperature: 1.150000 Total energy: -413.623286 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -413.623286 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -414.144530 (E_RNA) where: Base-Base interactions energy: -286.174 where: short stacking energy: -125.484 Base-Backbone interact. energy: -1.288 local terms energy: -126.682606 where: bonds (distance) C4'-P energy: -25.801 bonds (distance) P-C4' energy: -22.644 flat angles C4'-P-C4' energy: -28.464 flat angles P-C4'-P energy: -16.508 tors. eta vs tors. theta energy: -33.265 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: 3 ===================================== Write number: 129 Temperature: 1.200000 Total energy: -424.123456 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -424.123456 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -424.298982 (E_RNA) where: Base-Base interactions energy: -301.582 where: short stacking energy: -120.852 Base-Backbone interact. energy: -0.392 local terms energy: -122.324428 where: bonds (distance) C4'-P energy: -20.165 bonds (distance) P-C4' energy: -21.548 flat angles C4'-P-C4' energy: -30.064 flat angles P-C4'-P energy: -18.824 tors. eta vs tors. theta energy: -31.724 Dist. restrs. and SS energy: 0.176 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 129 Temperature: 1.250000 Total energy: -379.018605 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -379.018605 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -379.438481 (E_RNA) where: Base-Base interactions energy: -249.875 where: short stacking energy: -122.385 Base-Backbone interact. energy: -0.118 local terms energy: -129.445684 where: bonds (distance) C4'-P energy: -21.468 bonds (distance) P-C4' energy: -21.905 flat angles C4'-P-C4' energy: -27.673 flat angles P-C4'-P energy: -21.171 tors. eta vs tors. theta energy: -37.228 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: 6 ===================================== Write number: 129 Temperature: 1.300000 Total energy: -378.656491 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -378.656491 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -379.349161 (E_RNA) where: Base-Base interactions energy: -261.159 where: short stacking energy: -127.626 Base-Backbone interact. energy: -0.091 local terms energy: -118.099649 where: bonds (distance) C4'-P energy: -15.928 bonds (distance) P-C4' energy: -23.838 flat angles C4'-P-C4' energy: -26.194 flat angles P-C4'-P energy: -15.905 tors. eta vs tors. theta energy: -36.235 Dist. restrs. and SS energy: 0.693 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 129 Temperature: 1.350000 Total energy: -347.962911 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -347.962911 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -348.568561 (E_RNA) where: Base-Base interactions energy: -218.606 where: short stacking energy: -103.416 Base-Backbone interact. energy: -0.066 local terms energy: -129.897009 where: bonds (distance) C4'-P energy: -24.245 bonds (distance) P-C4' energy: -25.819 flat angles C4'-P-C4' energy: -27.496 flat angles P-C4'-P energy: -20.424 tors. eta vs tors. theta energy: -31.912 Dist. restrs. and SS energy: 0.606 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 130 Temperature: 0.900000 Total energy: -462.828813 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -462.828813 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -462.931541 (E_RNA) where: Base-Base interactions energy: -312.890 where: short stacking energy: -142.815 Base-Backbone interact. energy: -0.162 local terms energy: -149.879442 where: bonds (distance) C4'-P energy: -23.847 bonds (distance) P-C4' energy: -28.328 flat angles C4'-P-C4' energy: -31.438 flat angles P-C4'-P energy: -24.172 tors. eta vs tors. theta energy: -42.094 Dist. restrs. and SS energy: 0.103 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 130 Temperature: 0.950000 Total energy: -463.176496 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -463.176496 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -463.603588 (E_RNA) where: Base-Base interactions energy: -316.229 where: short stacking energy: -132.983 Base-Backbone interact. energy: -0.329 local terms energy: -147.045678 where: bonds (distance) C4'-P energy: -25.381 bonds (distance) P-C4' energy: -29.140 flat angles C4'-P-C4' energy: -28.820 flat angles P-C4'-P energy: -22.201 tors. eta vs tors. theta energy: -41.503 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: 3, replica: 5 ===================================== Write number: 130 Temperature: 1.000000 Total energy: -465.236181 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -465.236181 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -465.533941 (E_RNA) where: Base-Base interactions energy: -320.520 where: short stacking energy: -142.635 Base-Backbone interact. energy: -0.056 local terms energy: -144.958113 where: bonds (distance) C4'-P energy: -31.074 bonds (distance) P-C4' energy: -21.043 flat angles C4'-P-C4' energy: -29.531 flat angles P-C4'-P energy: -23.495 tors. eta vs tors. theta energy: -39.816 Dist. restrs. and SS energy: 0.298 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 130 Temperature: 1.050000 Total energy: -444.101723 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -444.101723 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -444.423742 (E_RNA) where: Base-Base interactions energy: -303.732 where: short stacking energy: -140.994 Base-Backbone interact. energy: 0.097 local terms energy: -140.789021 where: bonds (distance) C4'-P energy: -21.698 bonds (distance) P-C4' energy: -27.508 flat angles C4'-P-C4' energy: -30.142 flat angles P-C4'-P energy: -20.251 tors. eta vs tors. theta energy: -41.190 Dist. restrs. and SS energy: 0.322 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 130 Temperature: 1.100000 Total energy: -432.026115 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -432.026115 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -432.455111 (E_RNA) where: Base-Base interactions energy: -289.100 where: short stacking energy: -132.808 Base-Backbone interact. energy: -0.380 local terms energy: -142.975388 where: bonds (distance) C4'-P energy: -28.506 bonds (distance) P-C4' energy: -22.518 flat angles C4'-P-C4' energy: -31.722 flat angles P-C4'-P energy: -19.766 tors. eta vs tors. theta energy: -40.463 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: 6, replica: 10 ===================================== Write number: 130 Temperature: 1.150000 Total energy: -422.028236 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -422.028236 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -422.929598 (E_RNA) where: Base-Base interactions energy: -296.249 where: short stacking energy: -123.381 Base-Backbone interact. energy: -0.600 local terms energy: -126.080708 where: bonds (distance) C4'-P energy: -25.082 bonds (distance) P-C4' energy: -24.126 flat angles C4'-P-C4' energy: -23.369 flat angles P-C4'-P energy: -17.647 tors. eta vs tors. theta energy: -35.856 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: 7, replica: 3 ===================================== Write number: 130 Temperature: 1.200000 Total energy: -388.697600 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -388.697600 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -388.890876 (E_RNA) where: Base-Base interactions energy: -265.812 where: short stacking energy: -114.244 Base-Backbone interact. energy: -0.407 local terms energy: -122.672209 where: bonds (distance) C4'-P energy: -23.960 bonds (distance) P-C4' energy: -22.774 flat angles C4'-P-C4' energy: -22.939 flat angles P-C4'-P energy: -22.023 tors. eta vs tors. theta energy: -30.976 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: 9 ===================================== Write number: 130 Temperature: 1.250000 Total energy: -366.134977 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -366.134977 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -366.422591 (E_RNA) where: Base-Base interactions energy: -247.284 where: short stacking energy: -123.872 Base-Backbone interact. energy: -0.975 local terms energy: -118.164016 where: bonds (distance) C4'-P energy: -21.927 bonds (distance) P-C4' energy: -17.418 flat angles C4'-P-C4' energy: -24.261 flat angles P-C4'-P energy: -19.001 tors. eta vs tors. theta energy: -35.555 Dist. restrs. and SS energy: 0.288 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 130 Temperature: 1.300000 Total energy: -371.274456 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -371.274456 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -371.462763 (E_RNA) where: Base-Base interactions energy: -264.502 where: short stacking energy: -114.028 Base-Backbone interact. energy: -0.448 local terms energy: -106.512333 where: bonds (distance) C4'-P energy: -5.770 bonds (distance) P-C4' energy: -25.757 flat angles C4'-P-C4' energy: -24.575 flat angles P-C4'-P energy: -16.535 tors. eta vs tors. theta energy: -33.875 Dist. restrs. and SS energy: 0.188 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 130 Temperature: 1.350000 Total energy: -345.239436 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -345.239436 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -345.566168 (E_RNA) where: Base-Base interactions energy: -227.658 where: short stacking energy: -103.470 Base-Backbone interact. energy: -0.109 local terms energy: -117.799734 where: bonds (distance) C4'-P energy: -21.754 bonds (distance) P-C4' energy: -17.254 flat angles C4'-P-C4' energy: -25.971 flat angles P-C4'-P energy: -23.291 tors. eta vs tors. theta energy: -29.529 Dist. restrs. and SS energy: 0.327 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 131 Temperature: 0.900000 Total energy: -461.917428 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -461.917428 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -462.049709 (E_RNA) where: Base-Base interactions energy: -316.138 where: short stacking energy: -151.572 Base-Backbone interact. energy: -0.001 local terms energy: -145.910416 where: bonds (distance) C4'-P energy: -21.266 bonds (distance) P-C4' energy: -29.746 flat angles C4'-P-C4' energy: -27.294 flat angles P-C4'-P energy: -21.693 tors. eta vs tors. theta energy: -45.911 Dist. restrs. and SS energy: 0.132 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 131 Temperature: 0.950000 Total energy: -471.884728 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -471.884728 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -471.988106 (E_RNA) where: Base-Base interactions energy: -336.699 where: short stacking energy: -145.823 Base-Backbone interact. energy: -0.794 local terms energy: -134.495592 where: bonds (distance) C4'-P energy: -20.455 bonds (distance) P-C4' energy: -21.478 flat angles C4'-P-C4' energy: -28.444 flat angles P-C4'-P energy: -21.540 tors. eta vs tors. theta energy: -42.579 Dist. restrs. and SS energy: 0.103 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 131 Temperature: 1.000000 Total energy: -469.228310 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -469.228310 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -469.376373 (E_RNA) where: Base-Base interactions energy: -321.036 where: short stacking energy: -142.866 Base-Backbone interact. energy: -1.010 local terms energy: -147.330574 where: bonds (distance) C4'-P energy: -29.892 bonds (distance) P-C4' energy: -26.003 flat angles C4'-P-C4' energy: -31.148 flat angles P-C4'-P energy: -20.625 tors. eta vs tors. theta energy: -39.664 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: 1 ===================================== Write number: 131 Temperature: 1.050000 Total energy: -451.752802 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -451.752802 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -454.007565 (E_RNA) where: Base-Base interactions energy: -307.424 where: short stacking energy: -134.575 Base-Backbone interact. energy: -0.640 local terms energy: -145.943590 where: bonds (distance) C4'-P energy: -22.652 bonds (distance) P-C4' energy: -30.153 flat angles C4'-P-C4' energy: -29.763 flat angles P-C4'-P energy: -18.103 tors. eta vs tors. theta energy: -45.272 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: 5, replica: 8 ===================================== Write number: 131 Temperature: 1.100000 Total energy: -436.792389 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -436.792389 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -437.370179 (E_RNA) where: Base-Base interactions energy: -301.665 where: short stacking energy: -145.740 Base-Backbone interact. energy: -0.183 local terms energy: -135.522224 where: bonds (distance) C4'-P energy: -24.795 bonds (distance) P-C4' energy: -23.560 flat angles C4'-P-C4' energy: -26.170 flat angles P-C4'-P energy: -17.418 tors. eta vs tors. theta energy: -43.579 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: 6, replica: 10 ===================================== Write number: 131 Temperature: 1.150000 Total energy: -400.596990 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -400.596990 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -400.860458 (E_RNA) where: Base-Base interactions energy: -276.779 where: short stacking energy: -106.902 Base-Backbone interact. energy: -0.260 local terms energy: -123.821427 where: bonds (distance) C4'-P energy: -23.412 bonds (distance) P-C4' energy: -23.693 flat angles C4'-P-C4' energy: -30.690 flat angles P-C4'-P energy: -13.816 tors. eta vs tors. theta energy: -32.210 Dist. restrs. and SS energy: 0.263 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 131 Temperature: 1.200000 Total energy: -397.617281 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -397.617281 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -397.868568 (E_RNA) where: Base-Base interactions energy: -270.571 where: short stacking energy: -115.699 Base-Backbone interact. energy: -0.421 local terms energy: -126.876827 where: bonds (distance) C4'-P energy: -17.354 bonds (distance) P-C4' energy: -26.498 flat angles C4'-P-C4' energy: -30.095 flat angles P-C4'-P energy: -24.332 tors. eta vs tors. theta energy: -28.598 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: 6 ===================================== Write number: 131 Temperature: 1.250000 Total energy: -372.542984 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -372.542984 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -373.263343 (E_RNA) where: Base-Base interactions energy: -254.775 where: short stacking energy: -98.874 Base-Backbone interact. energy: 0.217 local terms energy: -118.705583 where: bonds (distance) C4'-P energy: -22.573 bonds (distance) P-C4' energy: -21.698 flat angles C4'-P-C4' energy: -26.695 flat angles P-C4'-P energy: -19.320 tors. eta vs tors. theta energy: -28.420 Dist. restrs. and SS energy: 0.720 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 131 Temperature: 1.300000 Total energy: -367.723629 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -367.723629 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -370.697724 (E_RNA) where: Base-Base interactions energy: -251.593 where: short stacking energy: -115.800 Base-Backbone interact. energy: 0.354 local terms energy: -119.458683 where: bonds (distance) C4'-P energy: -12.381 bonds (distance) P-C4' energy: -23.557 flat angles C4'-P-C4' energy: -28.541 flat angles P-C4'-P energy: -17.552 tors. eta vs tors. theta energy: -37.428 Dist. restrs. and SS energy: 2.974 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 131 Temperature: 1.350000 Total energy: -343.041126 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -343.041126 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -343.217827 (E_RNA) where: Base-Base interactions energy: -232.350 where: short stacking energy: -101.268 Base-Backbone interact. energy: -0.173 local terms energy: -110.694499 where: bonds (distance) C4'-P energy: -20.905 bonds (distance) P-C4' energy: -21.877 flat angles C4'-P-C4' energy: -24.016 flat angles P-C4'-P energy: -13.696 tors. eta vs tors. theta energy: -30.199 Dist. restrs. and SS energy: 0.177 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 132 Temperature: 0.900000 Total energy: -481.345094 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.345094 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.551667 (E_RNA) where: Base-Base interactions energy: -329.982 where: short stacking energy: -142.433 Base-Backbone interact. energy: -0.661 local terms energy: -150.909097 where: bonds (distance) C4'-P energy: -24.461 bonds (distance) P-C4' energy: -30.842 flat angles C4'-P-C4' energy: -33.150 flat angles P-C4'-P energy: -19.925 tors. eta vs tors. theta energy: -42.532 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: 7 ===================================== Write number: 132 Temperature: 0.950000 Total energy: -454.844681 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -454.844681 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -455.068078 (E_RNA) where: Base-Base interactions energy: -310.555 where: short stacking energy: -147.960 Base-Backbone interact. energy: -0.001 local terms energy: -144.512098 where: bonds (distance) C4'-P energy: -21.659 bonds (distance) P-C4' energy: -29.531 flat angles C4'-P-C4' energy: -27.568 flat angles P-C4'-P energy: -22.149 tors. eta vs tors. theta energy: -43.605 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: 3, replica: 4 ===================================== Write number: 132 Temperature: 1.000000 Total energy: -464.516944 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -464.516944 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -465.192220 (E_RNA) where: Base-Base interactions energy: -318.933 where: short stacking energy: -133.334 Base-Backbone interact. energy: 0.828 local terms energy: -147.087670 where: bonds (distance) C4'-P energy: -28.386 bonds (distance) P-C4' energy: -27.634 flat angles C4'-P-C4' energy: -28.893 flat angles P-C4'-P energy: -21.674 tors. eta vs tors. theta energy: -40.499 Dist. restrs. and SS energy: 0.675 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 132 Temperature: 1.050000 Total energy: -440.719754 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -440.719754 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -442.858386 (E_RNA) where: Base-Base interactions energy: -297.606 where: short stacking energy: -137.382 Base-Backbone interact. energy: -1.083 local terms energy: -144.169072 where: bonds (distance) C4'-P energy: -26.005 bonds (distance) P-C4' energy: -28.803 flat angles C4'-P-C4' energy: -30.971 flat angles P-C4'-P energy: -15.970 tors. eta vs tors. theta energy: -42.420 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: 5, replica: 8 ===================================== Write number: 132 Temperature: 1.100000 Total energy: -432.069245 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -432.069245 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -432.069245 (E_RNA) where: Base-Base interactions energy: -298.517 where: short stacking energy: -128.719 Base-Backbone interact. energy: -0.116 local terms energy: -133.436336 where: bonds (distance) C4'-P energy: -27.078 bonds (distance) P-C4' energy: -21.351 flat angles C4'-P-C4' energy: -28.151 flat angles P-C4'-P energy: -19.615 tors. eta vs tors. theta energy: -37.241 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 132 Temperature: 1.150000 Total energy: -420.448360 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -420.448360 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -420.752916 (E_RNA) where: Base-Base interactions energy: -286.313 where: short stacking energy: -136.235 Base-Backbone interact. energy: -0.002 local terms energy: -134.437562 where: bonds (distance) C4'-P energy: -21.555 bonds (distance) P-C4' energy: -28.279 flat angles C4'-P-C4' energy: -26.272 flat angles P-C4'-P energy: -17.875 tors. eta vs tors. theta energy: -40.457 Dist. restrs. and SS energy: 0.305 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 132 Temperature: 1.200000 Total energy: -388.106290 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -388.106290 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -391.266935 (E_RNA) where: Base-Base interactions energy: -271.074 where: short stacking energy: -110.751 Base-Backbone interact. energy: 1.242 local terms energy: -121.435398 where: bonds (distance) C4'-P energy: -23.761 bonds (distance) P-C4' energy: -23.757 flat angles C4'-P-C4' energy: -25.792 flat angles P-C4'-P energy: -17.475 tors. eta vs tors. theta energy: -30.650 Dist. restrs. and SS energy: 3.161 (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: 6 ===================================== Write number: 132 Temperature: 1.250000 Total energy: -363.724951 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -363.724951 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -364.189655 (E_RNA) where: Base-Base interactions energy: -245.769 where: short stacking energy: -110.028 Base-Backbone interact. energy: -0.735 local terms energy: -117.684981 where: bonds (distance) C4'-P energy: -22.396 bonds (distance) P-C4' energy: -23.537 flat angles C4'-P-C4' energy: -22.444 flat angles P-C4'-P energy: -18.755 tors. eta vs tors. theta energy: -30.553 Dist. restrs. and SS energy: 0.465 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 132 Temperature: 1.300000 Total energy: -361.977266 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -361.977266 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -362.907454 (E_RNA) where: Base-Base interactions energy: -241.538 where: short stacking energy: -122.283 Base-Backbone interact. energy: -0.420 local terms energy: -120.949169 where: bonds (distance) C4'-P energy: -22.226 bonds (distance) P-C4' energy: -19.244 flat angles C4'-P-C4' energy: -26.462 flat angles P-C4'-P energy: -17.988 tors. eta vs tors. theta energy: -35.029 Dist. restrs. and SS energy: 0.930 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 132 Temperature: 1.350000 Total energy: -364.822444 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -364.822444 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -365.419953 (E_RNA) where: Base-Base interactions energy: -245.790 where: short stacking energy: -89.190 Base-Backbone interact. energy: -0.283 local terms energy: -119.346774 where: bonds (distance) C4'-P energy: -24.661 bonds (distance) P-C4' energy: -23.267 flat angles C4'-P-C4' energy: -22.231 flat angles P-C4'-P energy: -18.787 tors. eta vs tors. theta energy: -30.402 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: 5 ===================================== Write number: 133 Temperature: 0.900000 Total energy: -480.734233 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.734233 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.993356 (E_RNA) where: Base-Base interactions energy: -329.004 where: short stacking energy: -146.459 Base-Backbone interact. energy: -0.776 local terms energy: -151.212945 where: bonds (distance) C4'-P energy: -29.031 bonds (distance) P-C4' energy: -26.871 flat angles C4'-P-C4' energy: -31.930 flat angles P-C4'-P energy: -20.747 tors. eta vs tors. theta energy: -42.634 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: 2, replica: 4 ===================================== Write number: 133 Temperature: 0.950000 Total energy: -474.866467 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -474.866467 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -475.012448 (E_RNA) where: Base-Base interactions energy: -332.161 where: short stacking energy: -143.092 Base-Backbone interact. energy: -0.141 local terms energy: -142.711206 where: bonds (distance) C4'-P energy: -30.990 bonds (distance) P-C4' energy: -28.756 flat angles C4'-P-C4' energy: -29.182 flat angles P-C4'-P energy: -16.655 tors. eta vs tors. theta energy: -37.129 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: 7 ===================================== Write number: 133 Temperature: 1.000000 Total energy: -461.731735 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -461.731735 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -461.996360 (E_RNA) where: Base-Base interactions energy: -303.404 where: short stacking energy: -146.127 Base-Backbone interact. energy: -0.017 local terms energy: -158.575775 where: bonds (distance) C4'-P energy: -24.692 bonds (distance) P-C4' energy: -32.402 flat angles C4'-P-C4' energy: -32.043 flat angles P-C4'-P energy: -23.963 tors. eta vs tors. theta energy: -45.476 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: 4, replica: 8 ===================================== Write number: 133 Temperature: 1.050000 Total energy: -447.167137 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -447.167137 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -447.382532 (E_RNA) where: Base-Base interactions energy: -292.706 where: short stacking energy: -139.390 Base-Backbone interact. energy: -0.009 local terms energy: -154.668164 where: bonds (distance) C4'-P energy: -26.419 bonds (distance) P-C4' energy: -29.980 flat angles C4'-P-C4' energy: -32.810 flat angles P-C4'-P energy: -21.841 tors. eta vs tors. theta energy: -43.619 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: 133 Temperature: 1.100000 Total energy: -441.447814 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -441.447814 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -442.734726 (E_RNA) where: Base-Base interactions energy: -291.648 where: short stacking energy: -131.862 Base-Backbone interact. energy: -0.819 local terms energy: -150.267682 where: bonds (distance) C4'-P energy: -26.775 bonds (distance) P-C4' energy: -27.380 flat angles C4'-P-C4' energy: -31.784 flat angles P-C4'-P energy: -20.821 tors. eta vs tors. theta energy: -43.509 Dist. restrs. and SS energy: 1.287 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 133 Temperature: 1.150000 Total energy: -381.767294 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -381.767294 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -381.779762 (E_RNA) where: Base-Base interactions energy: -247.557 where: short stacking energy: -119.537 Base-Backbone interact. energy: -0.219 local terms energy: -134.003342 where: bonds (distance) C4'-P energy: -26.601 bonds (distance) P-C4' energy: -29.548 flat angles C4'-P-C4' energy: -25.989 flat angles P-C4'-P energy: -20.508 tors. eta vs tors. theta energy: -31.357 Dist. restrs. and SS energy: 0.012 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 133 Temperature: 1.200000 Total energy: -383.410830 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -383.410830 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -383.498449 (E_RNA) where: Base-Base interactions energy: -277.246 where: short stacking energy: -109.243 Base-Backbone interact. energy: -0.514 local terms energy: -105.738571 where: bonds (distance) C4'-P energy: -14.525 bonds (distance) P-C4' energy: -22.019 flat angles C4'-P-C4' energy: -24.825 flat angles P-C4'-P energy: -15.494 tors. eta vs tors. theta energy: -28.876 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: 6 ===================================== Write number: 133 Temperature: 1.250000 Total energy: -362.407258 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -362.407258 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -363.175689 (E_RNA) where: Base-Base interactions energy: -245.530 where: short stacking energy: -113.780 Base-Backbone interact. energy: -0.203 local terms energy: -117.443242 where: bonds (distance) C4'-P energy: -20.348 bonds (distance) P-C4' energy: -16.772 flat angles C4'-P-C4' energy: -29.649 flat angles P-C4'-P energy: -20.120 tors. eta vs tors. theta energy: -30.554 Dist. restrs. and SS energy: 0.768 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 133 Temperature: 1.300000 Total energy: -364.536352 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -364.536352 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -364.764829 (E_RNA) where: Base-Base interactions energy: -239.603 where: short stacking energy: -117.353 Base-Backbone interact. energy: -0.005 local terms energy: -125.157298 where: bonds (distance) C4'-P energy: -25.164 bonds (distance) P-C4' energy: -23.951 flat angles C4'-P-C4' energy: -27.100 flat angles P-C4'-P energy: -19.129 tors. eta vs tors. theta energy: -29.814 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: 2 ===================================== Write number: 133 Temperature: 1.350000 Total energy: -362.551078 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -362.551078 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -364.933992 (E_RNA) where: Base-Base interactions energy: -249.676 where: short stacking energy: -101.488 Base-Backbone interact. energy: -0.167 local terms energy: -115.090534 where: bonds (distance) C4'-P energy: -24.444 bonds (distance) P-C4' energy: -21.404 flat angles C4'-P-C4' energy: -24.195 flat angles P-C4'-P energy: -13.817 tors. eta vs tors. theta energy: -31.230 Dist. restrs. and SS energy: 2.383 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 134 Temperature: 0.900000 Total energy: -474.736737 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -474.736737 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -475.289967 (E_RNA) where: Base-Base interactions energy: -326.798 where: short stacking energy: -136.605 Base-Backbone interact. energy: -0.769 local terms energy: -147.722650 where: bonds (distance) C4'-P energy: -28.523 bonds (distance) P-C4' energy: -29.909 flat angles C4'-P-C4' energy: -28.534 flat angles P-C4'-P energy: -21.200 tors. eta vs tors. theta energy: -39.558 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: 2, replica: 5 ===================================== Write number: 134 Temperature: 0.950000 Total energy: -472.087939 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -472.087939 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -472.421172 (E_RNA) where: Base-Base interactions energy: -325.143 where: short stacking energy: -143.425 Base-Backbone interact. energy: -0.447 local terms energy: -146.832032 where: bonds (distance) C4'-P energy: -26.368 bonds (distance) P-C4' energy: -24.206 flat angles C4'-P-C4' energy: -31.598 flat angles P-C4'-P energy: -22.340 tors. eta vs tors. theta energy: -42.321 Dist. restrs. and SS energy: 0.333 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 134 Temperature: 1.000000 Total energy: -448.024105 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -448.024105 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -448.111978 (E_RNA) where: Base-Base interactions energy: -302.810 where: short stacking energy: -131.525 Base-Backbone interact. energy: 0.258 local terms energy: -145.560652 where: bonds (distance) C4'-P energy: -24.151 bonds (distance) P-C4' energy: -24.428 flat angles C4'-P-C4' energy: -33.188 flat angles P-C4'-P energy: -23.267 tors. eta vs tors. theta energy: -40.527 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: 7 ===================================== Write number: 134 Temperature: 1.050000 Total energy: -436.849699 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -436.849699 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -437.169585 (E_RNA) where: Base-Base interactions energy: -293.399 where: short stacking energy: -131.822 Base-Backbone interact. energy: -1.027 local terms energy: -142.743442 where: bonds (distance) C4'-P energy: -22.931 bonds (distance) P-C4' energy: -29.690 flat angles C4'-P-C4' energy: -32.571 flat angles P-C4'-P energy: -16.529 tors. eta vs tors. theta energy: -41.022 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: 1 ===================================== Write number: 134 Temperature: 1.100000 Total energy: -426.436639 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -426.436639 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -426.753366 (E_RNA) where: Base-Base interactions energy: -279.920 where: short stacking energy: -129.887 Base-Backbone interact. energy: -0.091 local terms energy: -146.741725 where: bonds (distance) C4'-P energy: -30.489 bonds (distance) P-C4' energy: -22.929 flat angles C4'-P-C4' energy: -29.774 flat angles P-C4'-P energy: -23.823 tors. eta vs tors. theta energy: -39.728 Dist. restrs. and SS energy: 0.317 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 134 Temperature: 1.150000 Total energy: -383.680842 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -383.680842 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -385.657622 (E_RNA) where: Base-Base interactions energy: -248.936 where: short stacking energy: -120.785 Base-Backbone interact. energy: -0.451 local terms energy: -136.270786 where: bonds (distance) C4'-P energy: -24.312 bonds (distance) P-C4' energy: -29.689 flat angles C4'-P-C4' energy: -26.843 flat angles P-C4'-P energy: -20.158 tors. eta vs tors. theta energy: -35.268 Dist. restrs. and SS energy: 1.977 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 134 Temperature: 1.200000 Total energy: -371.003563 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -371.003563 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -374.701639 (E_RNA) where: Base-Base interactions energy: -250.171 where: short stacking energy: -119.577 Base-Backbone interact. energy: -0.181 local terms energy: -124.349992 where: bonds (distance) C4'-P energy: -22.353 bonds (distance) P-C4' energy: -21.212 flat angles C4'-P-C4' energy: -27.270 flat angles P-C4'-P energy: -15.766 tors. eta vs tors. theta energy: -37.749 Dist. restrs. and SS energy: 3.698 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 134 Temperature: 1.250000 Total energy: -388.293165 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -388.293165 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -388.463747 (E_RNA) where: Base-Base interactions energy: -263.604 where: short stacking energy: -123.379 Base-Backbone interact. energy: 0.384 local terms energy: -125.243845 where: bonds (distance) C4'-P energy: -12.723 bonds (distance) P-C4' energy: -25.995 flat angles C4'-P-C4' energy: -26.195 flat angles P-C4'-P energy: -21.277 tors. eta vs tors. theta energy: -39.053 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: 134 Temperature: 1.300000 Total energy: -351.551106 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -351.551106 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -353.507088 (E_RNA) where: Base-Base interactions energy: -230.421 where: short stacking energy: -100.086 Base-Backbone interact. energy: -0.201 local terms energy: -122.885211 where: bonds (distance) C4'-P energy: -17.518 bonds (distance) P-C4' energy: -27.269 flat angles C4'-P-C4' energy: -25.141 flat angles P-C4'-P energy: -19.860 tors. eta vs tors. theta energy: -33.097 Dist. restrs. and SS energy: 1.956 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 134 Temperature: 1.350000 Total energy: -361.063859 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -361.063859 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -361.710009 (E_RNA) where: Base-Base interactions energy: -242.042 where: short stacking energy: -111.180 Base-Backbone interact. energy: -0.149 local terms energy: -119.519097 where: bonds (distance) C4'-P energy: -25.541 bonds (distance) P-C4' energy: -22.348 flat angles C4'-P-C4' energy: -24.207 flat angles P-C4'-P energy: -14.642 tors. eta vs tors. theta energy: -32.781 Dist. restrs. and SS energy: 0.646 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 135 Temperature: 0.900000 Total energy: -468.051449 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -468.051449 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -468.458580 (E_RNA) where: Base-Base interactions energy: -318.116 where: short stacking energy: -147.444 Base-Backbone interact. energy: -0.074 local terms energy: -150.267830 where: bonds (distance) C4'-P energy: -25.455 bonds (distance) P-C4' energy: -29.910 flat angles C4'-P-C4' energy: -32.993 flat angles P-C4'-P energy: -21.510 tors. eta vs tors. theta energy: -40.400 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: 2, replica: 5 ===================================== Write number: 135 Temperature: 0.950000 Total energy: -471.130874 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -471.130874 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -471.443946 (E_RNA) where: Base-Base interactions energy: -338.836 where: short stacking energy: -142.434 Base-Backbone interact. energy: -0.304 local terms energy: -132.304359 where: bonds (distance) C4'-P energy: -25.421 bonds (distance) P-C4' energy: -21.862 flat angles C4'-P-C4' energy: -31.458 flat angles P-C4'-P energy: -13.211 tors. eta vs tors. theta energy: -40.352 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: 3, replica: 8 ===================================== Write number: 135 Temperature: 1.000000 Total energy: -456.223064 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -456.223064 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -456.304193 (E_RNA) where: Base-Base interactions energy: -313.432 where: short stacking energy: -153.092 Base-Backbone interact. energy: -0.024 local terms energy: -142.848362 where: bonds (distance) C4'-P energy: -25.219 bonds (distance) P-C4' energy: -21.014 flat angles C4'-P-C4' energy: -31.439 flat angles P-C4'-P energy: -18.998 tors. eta vs tors. theta energy: -46.179 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: 7 ===================================== Write number: 135 Temperature: 1.050000 Total energy: -445.827703 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -445.827703 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -446.451596 (E_RNA) where: Base-Base interactions energy: -301.871 where: short stacking energy: -130.296 Base-Backbone interact. energy: -0.375 local terms energy: -144.204790 where: bonds (distance) C4'-P energy: -25.306 bonds (distance) P-C4' energy: -29.071 flat angles C4'-P-C4' energy: -29.507 flat angles P-C4'-P energy: -20.610 tors. eta vs tors. theta energy: -39.711 Dist. restrs. and SS energy: 0.624 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 135 Temperature: 1.100000 Total energy: -431.348429 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -431.348429 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -431.534541 (E_RNA) where: Base-Base interactions energy: -288.939 where: short stacking energy: -138.863 Base-Backbone interact. energy: -0.063 local terms energy: -142.531808 where: bonds (distance) C4'-P energy: -28.246 bonds (distance) P-C4' energy: -22.951 flat angles C4'-P-C4' energy: -28.203 flat angles P-C4'-P energy: -20.843 tors. eta vs tors. theta energy: -42.288 Dist. restrs. and SS energy: 0.186 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 135 Temperature: 1.150000 Total energy: -424.776827 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -424.776827 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -425.475318 (E_RNA) where: Base-Base interactions energy: -283.524 where: short stacking energy: -132.383 Base-Backbone interact. energy: -0.087 local terms energy: -141.864313 where: bonds (distance) C4'-P energy: -26.395 bonds (distance) P-C4' energy: -29.156 flat angles C4'-P-C4' energy: -27.357 flat angles P-C4'-P energy: -19.701 tors. eta vs tors. theta energy: -39.254 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: 6 ===================================== Write number: 135 Temperature: 1.200000 Total energy: -389.166234 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -389.166234 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -389.852313 (E_RNA) where: Base-Base interactions energy: -277.408 where: short stacking energy: -128.290 Base-Backbone interact. energy: 0.010 local terms energy: -112.453991 where: bonds (distance) C4'-P energy: -25.782 bonds (distance) P-C4' energy: -14.631 flat angles C4'-P-C4' energy: -19.719 flat angles P-C4'-P energy: -20.404 tors. eta vs tors. theta energy: -31.918 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: 8, replica: 3 ===================================== Write number: 135 Temperature: 1.250000 Total energy: -424.022635 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -424.022635 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -425.816669 (E_RNA) where: Base-Base interactions energy: -294.041 where: short stacking energy: -116.069 Base-Backbone interact. energy: 0.451 local terms energy: -132.226586 where: bonds (distance) C4'-P energy: -28.946 bonds (distance) P-C4' energy: -20.386 flat angles C4'-P-C4' energy: -30.122 flat angles P-C4'-P energy: -20.453 tors. eta vs tors. theta energy: -32.319 Dist. restrs. and SS energy: 1.794 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 135 Temperature: 1.300000 Total energy: -356.031028 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -356.031028 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -356.620707 (E_RNA) where: Base-Base interactions energy: -251.530 where: short stacking energy: -112.445 Base-Backbone interact. energy: -0.054 local terms energy: -105.036507 where: bonds (distance) C4'-P energy: -16.413 bonds (distance) P-C4' energy: -19.011 flat angles C4'-P-C4' energy: -20.418 flat angles P-C4'-P energy: -15.541 tors. eta vs tors. theta energy: -33.653 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: 9 ===================================== Write number: 135 Temperature: 1.350000 Total energy: -335.484016 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -335.484016 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -335.669338 (E_RNA) where: Base-Base interactions energy: -212.901 where: short stacking energy: -93.210 Base-Backbone interact. energy: -0.423 local terms energy: -122.345243 where: bonds (distance) C4'-P energy: -24.490 bonds (distance) P-C4' energy: -23.361 flat angles C4'-P-C4' energy: -27.256 flat angles P-C4'-P energy: -15.558 tors. eta vs tors. theta energy: -31.681 Dist. restrs. and SS energy: 0.185 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 136 Temperature: 0.900000 Total energy: -464.788765 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -464.788765 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -465.201865 (E_RNA) where: Base-Base interactions energy: -307.997 where: short stacking energy: -157.447 Base-Backbone interact. energy: 0.193 local terms energy: -157.398243 where: bonds (distance) C4'-P energy: -24.438 bonds (distance) P-C4' energy: -28.102 flat angles C4'-P-C4' energy: -35.762 flat angles P-C4'-P energy: -23.771 tors. eta vs tors. theta energy: -45.325 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: 2, replica: 5 ===================================== Write number: 136 Temperature: 0.950000 Total energy: -458.335286 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -458.335286 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -458.420959 (E_RNA) where: Base-Base interactions energy: -321.047 where: short stacking energy: -137.804 Base-Backbone interact. energy: -0.031 local terms energy: -137.342829 where: bonds (distance) C4'-P energy: -25.170 bonds (distance) P-C4' energy: -22.715 flat angles C4'-P-C4' energy: -33.338 flat angles P-C4'-P energy: -18.007 tors. eta vs tors. theta energy: -38.114 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: 7 ===================================== Write number: 136 Temperature: 1.000000 Total energy: -462.926880 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -462.926880 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -463.195332 (E_RNA) where: Base-Base interactions energy: -321.757 where: short stacking energy: -145.558 Base-Backbone interact. energy: -1.045 local terms energy: -140.393552 where: bonds (distance) C4'-P energy: -23.351 bonds (distance) P-C4' energy: -30.118 flat angles C4'-P-C4' energy: -23.648 flat angles P-C4'-P energy: -20.658 tors. eta vs tors. theta energy: -42.617 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: 8 ===================================== Write number: 136 Temperature: 1.050000 Total energy: -442.273779 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -442.273779 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -442.487471 (E_RNA) where: Base-Base interactions energy: -293.686 where: short stacking energy: -135.312 Base-Backbone interact. energy: -0.286 local terms energy: -148.515922 where: bonds (distance) C4'-P energy: -27.190 bonds (distance) P-C4' energy: -25.410 flat angles C4'-P-C4' energy: -32.947 flat angles P-C4'-P energy: -20.511 tors. eta vs tors. theta energy: -42.457 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: 10 ===================================== Write number: 136 Temperature: 1.100000 Total energy: -429.354405 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -429.354405 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -429.538716 (E_RNA) where: Base-Base interactions energy: -297.436 where: short stacking energy: -131.214 Base-Backbone interact. energy: -1.061 local terms energy: -131.041584 where: bonds (distance) C4'-P energy: -22.525 bonds (distance) P-C4' energy: -21.931 flat angles C4'-P-C4' energy: -29.437 flat angles P-C4'-P energy: -21.754 tors. eta vs tors. theta energy: -35.395 Dist. restrs. and SS energy: 0.184 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 136 Temperature: 1.150000 Total energy: -402.409404 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -402.409404 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -402.621347 (E_RNA) where: Base-Base interactions energy: -264.481 where: short stacking energy: -128.893 Base-Backbone interact. energy: -0.186 local terms energy: -137.955059 where: bonds (distance) C4'-P energy: -19.972 bonds (distance) P-C4' energy: -29.228 flat angles C4'-P-C4' energy: -29.018 flat angles P-C4'-P energy: -15.772 tors. eta vs tors. theta energy: -43.964 Dist. restrs. and SS energy: 0.212 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 136 Temperature: 1.200000 Total energy: -394.878601 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -394.878601 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -395.105936 (E_RNA) where: Base-Base interactions energy: -256.856 where: short stacking energy: -114.032 Base-Backbone interact. energy: -1.030 local terms energy: -137.219561 where: bonds (distance) C4'-P energy: -25.596 bonds (distance) P-C4' energy: -25.885 flat angles C4'-P-C4' energy: -30.145 flat angles P-C4'-P energy: -19.554 tors. eta vs tors. theta energy: -36.040 Dist. restrs. and SS energy: 0.227 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 136 Temperature: 1.250000 Total energy: -379.517802 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -379.517802 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -379.666685 (E_RNA) where: Base-Base interactions energy: -257.467 where: short stacking energy: -114.663 Base-Backbone interact. energy: -0.537 local terms energy: -121.663357 where: bonds (distance) C4'-P energy: -25.331 bonds (distance) P-C4' energy: -25.423 flat angles C4'-P-C4' energy: -23.611 flat angles P-C4'-P energy: -15.928 tors. eta vs tors. theta energy: -31.370 Dist. restrs. and SS energy: 0.149 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 136 Temperature: 1.300000 Total energy: -350.949147 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -350.949147 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -353.642651 (E_RNA) where: Base-Base interactions energy: -233.534 where: short stacking energy: -110.709 Base-Backbone interact. energy: -0.362 local terms energy: -119.747373 where: bonds (distance) C4'-P energy: -15.044 bonds (distance) P-C4' energy: -29.691 flat angles C4'-P-C4' energy: -27.129 flat angles P-C4'-P energy: -18.229 tors. eta vs tors. theta energy: -29.654 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: 10, replica: 9 ===================================== Write number: 136 Temperature: 1.350000 Total energy: -345.380878 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -345.380878 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -345.947275 (E_RNA) where: Base-Base interactions energy: -230.931 where: short stacking energy: -115.264 Base-Backbone interact. energy: -0.151 local terms energy: -114.865128 where: bonds (distance) C4'-P energy: -18.924 bonds (distance) P-C4' energy: -28.321 flat angles C4'-P-C4' energy: -24.495 flat angles P-C4'-P energy: -12.372 tors. eta vs tors. theta energy: -30.754 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: 1, replica: 4 ===================================== Write number: 137 Temperature: 0.900000 Total energy: -466.086764 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -466.086764 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -466.266987 (E_RNA) where: Base-Base interactions energy: -308.858 where: short stacking energy: -143.793 Base-Backbone interact. energy: -0.003 local terms energy: -157.405962 where: bonds (distance) C4'-P energy: -29.318 bonds (distance) P-C4' energy: -28.106 flat angles C4'-P-C4' energy: -32.864 flat angles P-C4'-P energy: -24.424 tors. eta vs tors. theta energy: -42.695 Dist. restrs. and SS energy: 0.180 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 137 Temperature: 0.950000 Total energy: -447.459907 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -447.459907 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -447.754822 (E_RNA) where: Base-Base interactions energy: -301.379 where: short stacking energy: -136.406 Base-Backbone interact. energy: -0.124 local terms energy: -146.252410 where: bonds (distance) C4'-P energy: -23.265 bonds (distance) P-C4' energy: -27.153 flat angles C4'-P-C4' energy: -35.039 flat angles P-C4'-P energy: -19.514 tors. eta vs tors. theta energy: -41.281 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: 5 ===================================== Write number: 137 Temperature: 1.000000 Total energy: -462.364631 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -462.364631 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -462.468700 (E_RNA) where: Base-Base interactions energy: -317.686 where: short stacking energy: -153.984 Base-Backbone interact. energy: -0.435 local terms energy: -144.347579 where: bonds (distance) C4'-P energy: -28.321 bonds (distance) P-C4' energy: -24.515 flat angles C4'-P-C4' energy: -28.404 flat angles P-C4'-P energy: -17.856 tors. eta vs tors. theta energy: -45.252 Dist. restrs. and SS energy: 0.104 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 137 Temperature: 1.050000 Total energy: -444.207362 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -444.207362 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -444.317402 (E_RNA) where: Base-Base interactions energy: -313.591 where: short stacking energy: -136.228 Base-Backbone interact. energy: -1.432 local terms energy: -129.294459 where: bonds (distance) C4'-P energy: -20.665 bonds (distance) P-C4' energy: -17.957 flat angles C4'-P-C4' energy: -28.477 flat angles P-C4'-P energy: -22.416 tors. eta vs tors. theta energy: -39.779 Dist. restrs. and SS energy: 0.110 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 137 Temperature: 1.100000 Total energy: -426.730703 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -426.730703 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -426.998377 (E_RNA) where: Base-Base interactions energy: -296.247 where: short stacking energy: -139.874 Base-Backbone interact. energy: -0.578 local terms energy: -130.173802 where: bonds (distance) C4'-P energy: -21.373 bonds (distance) P-C4' energy: -22.893 flat angles C4'-P-C4' energy: -29.143 flat angles P-C4'-P energy: -15.741 tors. eta vs tors. theta energy: -41.024 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: 3 ===================================== Write number: 137 Temperature: 1.150000 Total energy: -416.606954 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -416.606954 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -418.419957 (E_RNA) where: Base-Base interactions energy: -291.958 where: short stacking energy: -131.648 Base-Backbone interact. energy: -0.564 local terms energy: -125.898170 where: bonds (distance) C4'-P energy: -20.352 bonds (distance) P-C4' energy: -18.728 flat angles C4'-P-C4' energy: -27.680 flat angles P-C4'-P energy: -18.716 tors. eta vs tors. theta energy: -40.422 Dist. restrs. and SS energy: 1.813 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 137 Temperature: 1.200000 Total energy: -390.830127 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -390.830127 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -391.258545 (E_RNA) where: Base-Base interactions energy: -264.983 where: short stacking energy: -126.839 Base-Backbone interact. energy: 0.208 local terms energy: -126.483593 where: bonds (distance) C4'-P energy: -20.759 bonds (distance) P-C4' energy: -26.541 flat angles C4'-P-C4' energy: -24.554 flat angles P-C4'-P energy: -17.554 tors. eta vs tors. theta energy: -37.075 Dist. restrs. and SS energy: 0.428 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 137 Temperature: 1.250000 Total energy: -402.175449 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -402.175449 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -402.509220 (E_RNA) where: Base-Base interactions energy: -275.705 where: short stacking energy: -130.004 Base-Backbone interact. energy: -0.174 local terms energy: -126.630202 where: bonds (distance) C4'-P energy: -17.477 bonds (distance) P-C4' energy: -30.337 flat angles C4'-P-C4' energy: -20.443 flat angles P-C4'-P energy: -21.470 tors. eta vs tors. theta energy: -36.904 Dist. restrs. and SS energy: 0.334 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 137 Temperature: 1.300000 Total energy: -365.318148 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -365.318148 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -367.065938 (E_RNA) where: Base-Base interactions energy: -240.019 where: short stacking energy: -105.089 Base-Backbone interact. energy: -0.099 local terms energy: -126.947817 where: bonds (distance) C4'-P energy: -27.745 bonds (distance) P-C4' energy: -24.192 flat angles C4'-P-C4' energy: -28.382 flat angles P-C4'-P energy: -16.087 tors. eta vs tors. theta energy: -30.541 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: 10, replica: 9 ===================================== Write number: 137 Temperature: 1.350000 Total energy: -342.849675 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -342.849675 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -344.819092 (E_RNA) where: Base-Base interactions energy: -225.713 where: short stacking energy: -104.932 Base-Backbone interact. energy: -0.794 local terms energy: -118.312092 where: bonds (distance) C4'-P energy: -26.155 bonds (distance) P-C4' energy: -25.811 flat angles C4'-P-C4' energy: -28.103 flat angles P-C4'-P energy: -10.741 tors. eta vs tors. theta energy: -27.502 Dist. restrs. and SS energy: 1.969 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 138 Temperature: 0.900000 Total energy: -471.823727 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -471.823727 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -472.377455 (E_RNA) where: Base-Base interactions energy: -317.874 where: short stacking energy: -160.817 Base-Backbone interact. energy: -0.006 local terms energy: -154.496645 where: bonds (distance) C4'-P energy: -27.902 bonds (distance) P-C4' energy: -27.156 flat angles C4'-P-C4' energy: -31.949 flat angles P-C4'-P energy: -21.300 tors. eta vs tors. theta energy: -46.189 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: 2, replica: 7 ===================================== Write number: 138 Temperature: 0.950000 Total energy: -458.118235 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -458.118235 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -458.156121 (E_RNA) where: Base-Base interactions energy: -307.021 where: short stacking energy: -134.935 Base-Backbone interact. energy: -0.164 local terms energy: -150.971201 where: bonds (distance) C4'-P energy: -30.212 bonds (distance) P-C4' energy: -28.609 flat angles C4'-P-C4' energy: -31.591 flat angles P-C4'-P energy: -19.910 tors. eta vs tors. theta energy: -40.649 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: 5 ===================================== Write number: 138 Temperature: 1.000000 Total energy: -444.736583 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -444.736583 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -444.848632 (E_RNA) where: Base-Base interactions energy: -304.327 where: short stacking energy: -148.285 Base-Backbone interact. energy: -0.252 local terms energy: -140.269512 where: bonds (distance) C4'-P energy: -25.251 bonds (distance) P-C4' energy: -27.879 flat angles C4'-P-C4' energy: -26.885 flat angles P-C4'-P energy: -21.000 tors. eta vs tors. theta energy: -39.255 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: 138 Temperature: 1.050000 Total energy: -450.144413 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -450.144413 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -450.246249 (E_RNA) where: Base-Base interactions energy: -315.893 where: short stacking energy: -128.928 Base-Backbone interact. energy: -0.028 local terms energy: -134.325642 where: bonds (distance) C4'-P energy: -26.755 bonds (distance) P-C4' energy: -28.886 flat angles C4'-P-C4' energy: -23.451 flat angles P-C4'-P energy: -20.390 tors. eta vs tors. theta energy: -34.844 Dist. restrs. and SS energy: 0.102 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 138 Temperature: 1.100000 Total energy: -439.962646 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -439.962646 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -440.431402 (E_RNA) where: Base-Base interactions energy: -300.794 where: short stacking energy: -139.147 Base-Backbone interact. energy: -0.293 local terms energy: -139.344527 where: bonds (distance) C4'-P energy: -25.890 bonds (distance) P-C4' energy: -26.417 flat angles C4'-P-C4' energy: -29.616 flat angles P-C4'-P energy: -14.081 tors. eta vs tors. theta energy: -43.341 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: 6, replica: 8 ===================================== Write number: 138 Temperature: 1.150000 Total energy: -424.812409 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -424.812409 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -426.712019 (E_RNA) where: Base-Base interactions energy: -292.075 where: short stacking energy: -133.434 Base-Backbone interact. energy: -0.720 local terms energy: -133.916932 where: bonds (distance) C4'-P energy: -25.841 bonds (distance) P-C4' energy: -23.776 flat angles C4'-P-C4' energy: -23.049 flat angles P-C4'-P energy: -20.938 tors. eta vs tors. theta energy: -40.312 Dist. restrs. and SS energy: 1.900 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 138 Temperature: 1.200000 Total energy: -378.096176 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -378.096176 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -378.414891 (E_RNA) where: Base-Base interactions energy: -247.065 where: short stacking energy: -115.091 Base-Backbone interact. energy: -0.280 local terms energy: -131.069150 where: bonds (distance) C4'-P energy: -25.077 bonds (distance) P-C4' energy: -23.107 flat angles C4'-P-C4' energy: -30.800 flat angles P-C4'-P energy: -20.192 tors. eta vs tors. theta energy: -31.892 Dist. restrs. and SS energy: 0.319 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 138 Temperature: 1.250000 Total energy: -379.345443 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -379.345443 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -379.621776 (E_RNA) where: Base-Base interactions energy: -263.498 where: short stacking energy: -112.315 Base-Backbone interact. energy: 0.355 local terms energy: -116.479394 where: bonds (distance) C4'-P energy: -23.595 bonds (distance) P-C4' energy: -27.018 flat angles C4'-P-C4' energy: -16.879 flat angles P-C4'-P energy: -16.826 tors. eta vs tors. theta energy: -32.162 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: 9 ===================================== Write number: 138 Temperature: 1.300000 Total energy: -372.154418 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -372.154418 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -372.836599 (E_RNA) where: Base-Base interactions energy: -245.665 where: short stacking energy: -119.526 Base-Backbone interact. energy: -0.306 local terms energy: -126.865174 where: bonds (distance) C4'-P energy: -21.845 bonds (distance) P-C4' energy: -22.342 flat angles C4'-P-C4' energy: -30.499 flat angles P-C4'-P energy: -15.661 tors. eta vs tors. theta energy: -36.519 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: 10, replica: 6 ===================================== Write number: 138 Temperature: 1.350000 Total energy: -351.325812 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -351.325812 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -352.326179 (E_RNA) where: Base-Base interactions energy: -239.405 where: short stacking energy: -113.127 Base-Backbone interact. energy: -1.826 local terms energy: -111.094661 where: bonds (distance) C4'-P energy: -15.220 bonds (distance) P-C4' energy: -23.175 flat angles C4'-P-C4' energy: -21.589 flat angles P-C4'-P energy: -18.164 tors. eta vs tors. theta energy: -32.946 Dist. restrs. and SS energy: 1.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 139 Temperature: 0.900000 Total energy: -463.381839 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -463.381839 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -463.494705 (E_RNA) where: Base-Base interactions energy: -312.653 where: short stacking energy: -148.961 Base-Backbone interact. energy: -0.076 local terms energy: -150.765205 where: bonds (distance) C4'-P energy: -27.996 bonds (distance) P-C4' energy: -28.341 flat angles C4'-P-C4' energy: -31.983 flat angles P-C4'-P energy: -20.237 tors. eta vs tors. theta energy: -42.209 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: 5 ===================================== Write number: 139 Temperature: 0.950000 Total energy: -455.124870 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -455.124870 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -455.443490 (E_RNA) where: Base-Base interactions energy: -307.633 where: short stacking energy: -143.644 Base-Backbone interact. energy: -0.059 local terms energy: -147.751512 where: bonds (distance) C4'-P energy: -20.711 bonds (distance) P-C4' energy: -28.127 flat angles C4'-P-C4' energy: -31.619 flat angles P-C4'-P energy: -26.894 tors. eta vs tors. theta energy: -40.401 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: 3, replica: 7 ===================================== Write number: 139 Temperature: 1.000000 Total energy: -443.992933 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -443.992933 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -444.081979 (E_RNA) where: Base-Base interactions energy: -303.186 where: short stacking energy: -149.341 Base-Backbone interact. energy: -0.116 local terms energy: -140.779925 where: bonds (distance) C4'-P energy: -24.136 bonds (distance) P-C4' energy: -29.619 flat angles C4'-P-C4' energy: -26.144 flat angles P-C4'-P energy: -19.367 tors. eta vs tors. theta energy: -41.515 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: 3 ===================================== Write number: 139 Temperature: 1.050000 Total energy: -447.059029 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -447.059029 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -447.458246 (E_RNA) where: Base-Base interactions energy: -310.700 where: short stacking energy: -134.895 Base-Backbone interact. energy: -0.749 local terms energy: -136.008835 where: bonds (distance) C4'-P energy: -19.156 bonds (distance) P-C4' energy: -26.576 flat angles C4'-P-C4' energy: -27.107 flat angles P-C4'-P energy: -20.157 tors. eta vs tors. theta energy: -43.012 Dist. restrs. and SS energy: 0.399 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 139 Temperature: 1.100000 Total energy: -432.912912 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -432.912912 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -433.014080 (E_RNA) where: Base-Base interactions energy: -292.959 where: short stacking energy: -132.161 Base-Backbone interact. energy: -0.036 local terms energy: -140.018743 where: bonds (distance) C4'-P energy: -28.149 bonds (distance) P-C4' energy: -21.831 flat angles C4'-P-C4' energy: -29.005 flat angles P-C4'-P energy: -18.935 tors. eta vs tors. theta energy: -42.099 Dist. restrs. and SS energy: 0.101 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 139 Temperature: 1.150000 Total energy: -400.031639 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -400.031639 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -400.385025 (E_RNA) where: Base-Base interactions energy: -268.656 where: short stacking energy: -129.246 Base-Backbone interact. energy: -0.012 local terms energy: -131.716955 where: bonds (distance) C4'-P energy: -20.629 bonds (distance) P-C4' energy: -27.209 flat angles C4'-P-C4' energy: -27.199 flat angles P-C4'-P energy: -17.420 tors. eta vs tors. theta energy: -39.260 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: 7, replica: 8 ===================================== Write number: 139 Temperature: 1.200000 Total energy: -421.579737 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -421.579737 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -423.875012 (E_RNA) where: Base-Base interactions energy: -290.635 where: short stacking energy: -129.454 Base-Backbone interact. energy: -0.707 local terms energy: -132.533669 where: bonds (distance) C4'-P energy: -24.375 bonds (distance) P-C4' energy: -20.045 flat angles C4'-P-C4' energy: -27.192 flat angles P-C4'-P energy: -20.386 tors. eta vs tors. theta energy: -40.536 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: 8, replica: 9 ===================================== Write number: 139 Temperature: 1.250000 Total energy: -363.949696 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -363.949696 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -365.973632 (E_RNA) where: Base-Base interactions energy: -243.872 where: short stacking energy: -121.761 Base-Backbone interact. energy: 0.011 local terms energy: -122.112295 where: bonds (distance) C4'-P energy: -23.812 bonds (distance) P-C4' energy: -25.560 flat angles C4'-P-C4' energy: -22.090 flat angles P-C4'-P energy: -17.320 tors. eta vs tors. theta energy: -33.330 Dist. restrs. and SS energy: 2.024 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 139 Temperature: 1.300000 Total energy: -340.518298 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -340.518298 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -340.877082 (E_RNA) where: Base-Base interactions energy: -229.200 where: short stacking energy: -112.911 Base-Backbone interact. energy: -1.491 local terms energy: -110.185426 where: bonds (distance) C4'-P energy: -18.021 bonds (distance) P-C4' energy: -21.188 flat angles C4'-P-C4' energy: -25.419 flat angles P-C4'-P energy: -15.346 tors. eta vs tors. theta energy: -30.211 Dist. restrs. and SS energy: 0.359 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 139 Temperature: 1.350000 Total energy: -340.376476 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -340.376476 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -340.579408 (E_RNA) where: Base-Base interactions energy: -226.972 where: short stacking energy: -106.943 Base-Backbone interact. energy: -0.312 local terms energy: -113.295343 where: bonds (distance) C4'-P energy: -12.878 bonds (distance) P-C4' energy: -29.239 flat angles C4'-P-C4' energy: -27.490 flat angles P-C4'-P energy: -20.997 tors. eta vs tors. theta energy: -22.691 Dist. restrs. and SS energy: 0.203 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 140 Temperature: 0.900000 Total energy: -460.756869 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -460.756869 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -461.270216 (E_RNA) where: Base-Base interactions energy: -312.743 where: short stacking energy: -147.129 Base-Backbone interact. energy: -1.152 local terms energy: -147.375283 where: bonds (distance) C4'-P energy: -28.538 bonds (distance) P-C4' energy: -31.911 flat angles C4'-P-C4' energy: -25.748 flat angles P-C4'-P energy: -18.574 tors. eta vs tors. theta energy: -42.604 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: 2, replica: 5 ===================================== Write number: 140 Temperature: 0.950000 Total energy: -468.874918 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -468.874918 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -468.880409 (E_RNA) where: Base-Base interactions energy: -321.125 where: short stacking energy: -143.825 Base-Backbone interact. energy: -0.005 local terms energy: -147.750622 where: bonds (distance) C4'-P energy: -22.947 bonds (distance) P-C4' energy: -26.602 flat angles C4'-P-C4' energy: -26.669 flat angles P-C4'-P energy: -23.618 tors. eta vs tors. theta energy: -47.914 Dist. restrs. and SS energy: 0.005 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 140 Temperature: 1.000000 Total energy: -456.153817 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -456.153817 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -456.153817 (E_RNA) where: Base-Base interactions energy: -319.146 where: short stacking energy: -138.623 Base-Backbone interact. energy: -0.766 local terms energy: -136.242022 where: bonds (distance) C4'-P energy: -25.282 bonds (distance) P-C4' energy: -24.047 flat angles C4'-P-C4' energy: -28.786 flat angles P-C4'-P energy: -18.238 tors. eta vs tors. theta energy: -39.889 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 140 Temperature: 1.050000 Total energy: -453.795983 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -453.795983 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -455.701919 (E_RNA) where: Base-Base interactions energy: -306.615 where: short stacking energy: -140.698 Base-Backbone interact. energy: -0.769 local terms energy: -148.318246 where: bonds (distance) C4'-P energy: -28.315 bonds (distance) P-C4' energy: -22.490 flat angles C4'-P-C4' energy: -31.081 flat angles P-C4'-P energy: -22.892 tors. eta vs tors. theta energy: -43.541 Dist. restrs. and SS energy: 1.906 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 140 Temperature: 1.100000 Total energy: -439.491690 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -439.491690 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -439.590647 (E_RNA) where: Base-Base interactions energy: -290.608 where: short stacking energy: -134.188 Base-Backbone interact. energy: -0.014 local terms energy: -148.969507 where: bonds (distance) C4'-P energy: -23.727 bonds (distance) P-C4' energy: -29.348 flat angles C4'-P-C4' energy: -29.483 flat angles P-C4'-P energy: -23.016 tors. eta vs tors. theta energy: -43.395 Dist. restrs. and SS energy: 0.099 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 140 Temperature: 1.150000 Total energy: -421.307581 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -421.307581 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -421.580420 (E_RNA) where: Base-Base interactions energy: -292.518 where: short stacking energy: -136.439 Base-Backbone interact. energy: -0.916 local terms energy: -128.146845 where: bonds (distance) C4'-P energy: -23.167 bonds (distance) P-C4' energy: -23.644 flat angles C4'-P-C4' energy: -28.352 flat angles P-C4'-P energy: -15.438 tors. eta vs tors. theta energy: -37.547 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: 8 ===================================== Write number: 140 Temperature: 1.200000 Total energy: -406.905389 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -406.905389 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -407.184430 (E_RNA) where: Base-Base interactions energy: -273.132 where: short stacking energy: -127.789 Base-Backbone interact. energy: -0.518 local terms energy: -133.534496 where: bonds (distance) C4'-P energy: -18.480 bonds (distance) P-C4' energy: -28.626 flat angles C4'-P-C4' energy: -26.262 flat angles P-C4'-P energy: -19.702 tors. eta vs tors. theta energy: -40.464 Dist. restrs. and SS energy: 0.279 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 140 Temperature: 1.250000 Total energy: -357.011722 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -357.011722 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -357.121902 (E_RNA) where: Base-Base interactions energy: -249.627 where: short stacking energy: -111.945 Base-Backbone interact. energy: -0.048 local terms energy: -107.446190 where: bonds (distance) C4'-P energy: -23.397 bonds (distance) P-C4' energy: -12.267 flat angles C4'-P-C4' energy: -26.630 flat angles P-C4'-P energy: -13.815 tors. eta vs tors. theta energy: -31.338 Dist. restrs. and SS energy: 0.110 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 140 Temperature: 1.300000 Total energy: -358.829788 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -358.829788 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -359.285572 (E_RNA) where: Base-Base interactions energy: -241.327 where: short stacking energy: -121.116 Base-Backbone interact. energy: -0.037 local terms energy: -117.921557 where: bonds (distance) C4'-P energy: -24.986 bonds (distance) P-C4' energy: -23.339 flat angles C4'-P-C4' energy: -23.697 flat angles P-C4'-P energy: -16.635 tors. eta vs tors. theta energy: -29.265 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: 1 ===================================== Write number: 140 Temperature: 1.350000 Total energy: -361.183509 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -361.183509 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -361.381944 (E_RNA) where: Base-Base interactions energy: -239.015 where: short stacking energy: -109.085 Base-Backbone interact. energy: -0.783 local terms energy: -121.584431 where: bonds (distance) C4'-P energy: -26.136 bonds (distance) P-C4' energy: -25.027 flat angles C4'-P-C4' energy: -25.443 flat angles P-C4'-P energy: -15.515 tors. eta vs tors. theta energy: -29.463 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: 4 ===================================== Write number: 141 Temperature: 0.900000 Total energy: -468.311074 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -468.311074 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -469.935683 (E_RNA) where: Base-Base interactions energy: -315.423 where: short stacking energy: -142.567 Base-Backbone interact. energy: -0.520 local terms energy: -153.992129 where: bonds (distance) C4'-P energy: -26.814 bonds (distance) P-C4' energy: -28.730 flat angles C4'-P-C4' energy: -32.245 flat angles P-C4'-P energy: -21.373 tors. eta vs tors. theta energy: -44.831 Dist. restrs. and SS energy: 1.625 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 141 Temperature: 0.950000 Total energy: -459.998248 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -459.998248 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -460.167245 (E_RNA) where: Base-Base interactions energy: -307.248 where: short stacking energy: -144.501 Base-Backbone interact. energy: -0.004 local terms energy: -152.916148 where: bonds (distance) C4'-P energy: -28.679 bonds (distance) P-C4' energy: -28.843 flat angles C4'-P-C4' energy: -30.656 flat angles P-C4'-P energy: -23.846 tors. eta vs tors. theta energy: -40.892 Dist. restrs. and SS energy: 0.169 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 141 Temperature: 1.000000 Total energy: -467.207619 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -467.207619 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -468.328602 (E_RNA) where: Base-Base interactions energy: -320.863 where: short stacking energy: -149.932 Base-Backbone interact. energy: -0.044 local terms energy: -147.422169 where: bonds (distance) C4'-P energy: -26.422 bonds (distance) P-C4' energy: -25.552 flat angles C4'-P-C4' energy: -31.061 flat angles P-C4'-P energy: -20.746 tors. eta vs tors. theta energy: -43.641 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: 4, replica: 2 ===================================== Write number: 141 Temperature: 1.050000 Total energy: -442.401974 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -442.401974 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -442.642962 (E_RNA) where: Base-Base interactions energy: -300.242 where: short stacking energy: -142.433 Base-Backbone interact. energy: -0.121 local terms energy: -142.279786 where: bonds (distance) C4'-P energy: -27.910 bonds (distance) P-C4' energy: -24.815 flat angles C4'-P-C4' energy: -29.525 flat angles P-C4'-P energy: -16.223 tors. eta vs tors. theta energy: -43.807 Dist. restrs. and SS energy: 0.241 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 141 Temperature: 1.100000 Total energy: -433.124750 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -433.124750 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -433.280500 (E_RNA) where: Base-Base interactions energy: -301.873 where: short stacking energy: -130.284 Base-Backbone interact. energy: -0.282 local terms energy: -131.126025 where: bonds (distance) C4'-P energy: -29.324 bonds (distance) P-C4' energy: -21.111 flat angles C4'-P-C4' energy: -28.858 flat angles P-C4'-P energy: -16.559 tors. eta vs tors. theta energy: -35.274 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: 6, replica: 10 ===================================== Write number: 141 Temperature: 1.150000 Total energy: -409.058983 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -409.058983 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -409.374817 (E_RNA) where: Base-Base interactions energy: -282.907 where: short stacking energy: -121.049 Base-Backbone interact. energy: -0.171 local terms energy: -126.296336 where: bonds (distance) C4'-P energy: -18.584 bonds (distance) P-C4' energy: -21.600 flat angles C4'-P-C4' energy: -31.174 flat angles P-C4'-P energy: -15.497 tors. eta vs tors. theta energy: -39.441 Dist. restrs. and SS energy: 0.316 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 141 Temperature: 1.200000 Total energy: -402.010549 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -402.010549 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -403.308933 (E_RNA) where: Base-Base interactions energy: -283.578 where: short stacking energy: -132.072 Base-Backbone interact. energy: -0.075 local terms energy: -119.655675 where: bonds (distance) C4'-P energy: -18.964 bonds (distance) P-C4' energy: -20.015 flat angles C4'-P-C4' energy: -20.601 flat angles P-C4'-P energy: -16.443 tors. eta vs tors. theta energy: -43.633 Dist. restrs. and SS energy: 1.298 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 141 Temperature: 1.250000 Total energy: -355.978165 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -355.978165 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -357.089518 (E_RNA) where: Base-Base interactions energy: -233.344 where: short stacking energy: -108.466 Base-Backbone interact. energy: -0.028 local terms energy: -123.717167 where: bonds (distance) C4'-P energy: -26.886 bonds (distance) P-C4' energy: -21.247 flat angles C4'-P-C4' energy: -27.741 flat angles P-C4'-P energy: -18.249 tors. eta vs tors. theta energy: -29.594 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: 9, replica: 9 ===================================== Write number: 141 Temperature: 1.300000 Total energy: -366.326873 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -366.326873 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -366.449295 (E_RNA) where: Base-Base interactions energy: -258.587 where: short stacking energy: -113.357 Base-Backbone interact. energy: 2.204 local terms energy: -110.066291 where: bonds (distance) C4'-P energy: -19.506 bonds (distance) P-C4' energy: -22.537 flat angles C4'-P-C4' energy: -21.203 flat angles P-C4'-P energy: -19.472 tors. eta vs tors. theta energy: -27.349 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: 1 ===================================== Write number: 141 Temperature: 1.350000 Total energy: -342.481295 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -342.481295 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -343.810223 (E_RNA) where: Base-Base interactions energy: -231.118 where: short stacking energy: -113.599 Base-Backbone interact. energy: -0.050 local terms energy: -112.641317 where: bonds (distance) C4'-P energy: -20.842 bonds (distance) P-C4' energy: -24.470 flat angles C4'-P-C4' energy: -27.266 flat angles P-C4'-P energy: -9.946 tors. eta vs tors. theta energy: -30.116 Dist. restrs. and SS energy: 1.329 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 142 Temperature: 0.900000 Total energy: -469.138124 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -469.138124 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -471.287719 (E_RNA) where: Base-Base interactions energy: -316.900 where: short stacking energy: -142.738 Base-Backbone interact. energy: -0.160 local terms energy: -154.227863 where: bonds (distance) C4'-P energy: -27.618 bonds (distance) P-C4' energy: -27.837 flat angles C4'-P-C4' energy: -32.029 flat angles P-C4'-P energy: -22.498 tors. eta vs tors. theta energy: -44.245 Dist. restrs. and SS energy: 2.150 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 142 Temperature: 0.950000 Total energy: -456.046512 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -456.046512 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -456.197447 (E_RNA) where: Base-Base interactions energy: -311.988 where: short stacking energy: -139.099 Base-Backbone interact. energy: -0.648 local terms energy: -143.561402 where: bonds (distance) C4'-P energy: -27.945 bonds (distance) P-C4' energy: -24.656 flat angles C4'-P-C4' energy: -30.149 flat angles P-C4'-P energy: -20.891 tors. eta vs tors. theta energy: -39.921 Dist. restrs. and SS energy: 0.151 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 142 Temperature: 1.000000 Total energy: -443.650792 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -443.650792 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -445.379140 (E_RNA) where: Base-Base interactions energy: -306.180 where: short stacking energy: -131.045 Base-Backbone interact. energy: -0.120 local terms energy: -139.079277 where: bonds (distance) C4'-P energy: -25.288 bonds (distance) P-C4' energy: -23.126 flat angles C4'-P-C4' energy: -29.295 flat angles P-C4'-P energy: -21.394 tors. eta vs tors. theta energy: -39.977 Dist. restrs. and SS energy: 1.728 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 142 Temperature: 1.050000 Total energy: -438.272322 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -438.272322 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -438.517214 (E_RNA) where: Base-Base interactions energy: -296.063 where: short stacking energy: -140.526 Base-Backbone interact. energy: -0.040 local terms energy: -142.414064 where: bonds (distance) C4'-P energy: -22.617 bonds (distance) P-C4' energy: -28.869 flat angles C4'-P-C4' energy: -23.270 flat angles P-C4'-P energy: -23.523 tors. eta vs tors. theta energy: -44.134 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: 7 ===================================== Write number: 142 Temperature: 1.100000 Total energy: -446.466398 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -446.466398 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -446.595324 (E_RNA) where: Base-Base interactions energy: -304.393 where: short stacking energy: -129.522 Base-Backbone interact. energy: -0.313 local terms energy: -141.889405 where: bonds (distance) C4'-P energy: -26.468 bonds (distance) P-C4' energy: -28.760 flat angles C4'-P-C4' energy: -26.968 flat angles P-C4'-P energy: -22.290 tors. eta vs tors. theta energy: -37.404 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: 142 Temperature: 1.150000 Total energy: -398.763643 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -398.763643 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -399.611643 (E_RNA) where: Base-Base interactions energy: -258.921 where: short stacking energy: -130.033 Base-Backbone interact. energy: -0.239 local terms energy: -140.451835 where: bonds (distance) C4'-P energy: -25.173 bonds (distance) P-C4' energy: -28.094 flat angles C4'-P-C4' energy: -29.827 flat angles P-C4'-P energy: -20.923 tors. eta vs tors. theta energy: -36.435 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: 7, replica: 6 ===================================== Write number: 142 Temperature: 1.200000 Total energy: -368.593687 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -368.593687 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -368.891295 (E_RNA) where: Base-Base interactions energy: -241.909 where: short stacking energy: -118.807 Base-Backbone interact. energy: -0.149 local terms energy: -126.833252 where: bonds (distance) C4'-P energy: -25.839 bonds (distance) P-C4' energy: -24.295 flat angles C4'-P-C4' energy: -29.504 flat angles P-C4'-P energy: -13.971 tors. eta vs tors. theta energy: -33.225 Dist. restrs. and SS energy: 0.298 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 142 Temperature: 1.250000 Total energy: -397.259190 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -397.259190 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -398.573514 (E_RNA) where: Base-Base interactions energy: -282.709 where: short stacking energy: -127.855 Base-Backbone interact. energy: -1.315 local terms energy: -114.549447 where: bonds (distance) C4'-P energy: -19.932 bonds (distance) P-C4' energy: -17.913 flat angles C4'-P-C4' energy: -22.977 flat angles P-C4'-P energy: -16.950 tors. eta vs tors. theta energy: -36.777 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: 9, replica: 1 ===================================== Write number: 142 Temperature: 1.300000 Total energy: -354.533941 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -354.533941 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -354.715601 (E_RNA) where: Base-Base interactions energy: -244.458 where: short stacking energy: -103.898 Base-Backbone interact. energy: -0.039 local terms energy: -110.218751 where: bonds (distance) C4'-P energy: -16.032 bonds (distance) P-C4' energy: -25.270 flat angles C4'-P-C4' energy: -20.670 flat angles P-C4'-P energy: -20.224 tors. eta vs tors. theta energy: -28.022 Dist. restrs. and SS energy: 0.182 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 142 Temperature: 1.350000 Total energy: -328.003564 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -328.003564 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -328.281678 (E_RNA) where: Base-Base interactions energy: -222.842 where: short stacking energy: -97.840 Base-Backbone interact. energy: -0.106 local terms energy: -105.333829 where: bonds (distance) C4'-P energy: -22.102 bonds (distance) P-C4' energy: -24.395 flat angles C4'-P-C4' energy: -22.974 flat angles P-C4'-P energy: -12.229 tors. eta vs tors. theta energy: -23.634 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: 4 ===================================== Write number: 143 Temperature: 0.900000 Total energy: -460.723857 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -460.723857 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -462.057550 (E_RNA) where: Base-Base interactions energy: -314.741 where: short stacking energy: -147.090 Base-Backbone interact. energy: 0.216 local terms energy: -147.532710 where: bonds (distance) C4'-P energy: -20.816 bonds (distance) P-C4' energy: -28.167 flat angles C4'-P-C4' energy: -28.452 flat angles P-C4'-P energy: -25.015 tors. eta vs tors. theta energy: -45.083 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: 2, replica: 3 ===================================== Write number: 143 Temperature: 0.950000 Total energy: -448.779219 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -448.779219 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -448.873467 (E_RNA) where: Base-Base interactions energy: -313.521 where: short stacking energy: -137.705 Base-Backbone interact. energy: -0.247 local terms energy: -135.105496 where: bonds (distance) C4'-P energy: -23.783 bonds (distance) P-C4' energy: -31.002 flat angles C4'-P-C4' energy: -23.115 flat angles P-C4'-P energy: -16.607 tors. eta vs tors. theta energy: -40.598 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: 2 ===================================== Write number: 143 Temperature: 1.000000 Total energy: -431.764976 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -431.764976 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -432.355000 (E_RNA) where: Base-Base interactions energy: -288.812 where: short stacking energy: -134.723 Base-Backbone interact. energy: 1.848 local terms energy: -145.391418 where: bonds (distance) C4'-P energy: -31.027 bonds (distance) P-C4' energy: -27.642 flat angles C4'-P-C4' energy: -29.440 flat angles P-C4'-P energy: -20.894 tors. eta vs tors. theta energy: -36.390 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: 4, replica: 7 ===================================== Write number: 143 Temperature: 1.050000 Total energy: -455.471768 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -455.471768 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -455.589826 (E_RNA) where: Base-Base interactions energy: -305.978 where: short stacking energy: -126.796 Base-Backbone interact. energy: -0.560 local terms energy: -149.051722 where: bonds (distance) C4'-P energy: -27.024 bonds (distance) P-C4' energy: -28.926 flat angles C4'-P-C4' energy: -31.834 flat angles P-C4'-P energy: -23.845 tors. eta vs tors. theta energy: -37.423 Dist. restrs. and SS energy: 0.118 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 143 Temperature: 1.100000 Total energy: -442.650052 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -442.650052 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -443.997930 (E_RNA) where: Base-Base interactions energy: -297.357 where: short stacking energy: -143.702 Base-Backbone interact. energy: -0.053 local terms energy: -146.588210 where: bonds (distance) C4'-P energy: -21.214 bonds (distance) P-C4' energy: -28.243 flat angles C4'-P-C4' energy: -30.501 flat angles P-C4'-P energy: -19.726 tors. eta vs tors. theta energy: -46.904 Dist. restrs. and SS energy: 1.348 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 143 Temperature: 1.150000 Total energy: -404.082115 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -404.082115 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -404.600815 (E_RNA) where: Base-Base interactions energy: -276.042 where: short stacking energy: -127.559 Base-Backbone interact. energy: -0.127 local terms energy: -128.431422 where: bonds (distance) C4'-P energy: -18.238 bonds (distance) P-C4' energy: -23.078 flat angles C4'-P-C4' energy: -25.975 flat angles P-C4'-P energy: -19.933 tors. eta vs tors. theta energy: -41.207 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: 7, replica: 6 ===================================== Write number: 143 Temperature: 1.200000 Total energy: -381.777306 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -381.777306 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -382.097920 (E_RNA) where: Base-Base interactions energy: -250.834 where: short stacking energy: -109.419 Base-Backbone interact. energy: -0.415 local terms energy: -130.849533 where: bonds (distance) C4'-P energy: -25.124 bonds (distance) P-C4' energy: -28.756 flat angles C4'-P-C4' energy: -29.268 flat angles P-C4'-P energy: -16.971 tors. eta vs tors. theta energy: -30.731 Dist. restrs. and SS energy: 0.321 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 143 Temperature: 1.250000 Total energy: -360.144675 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -360.144675 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -362.053943 (E_RNA) where: Base-Base interactions energy: -255.015 where: short stacking energy: -103.788 Base-Backbone interact. energy: 0.755 local terms energy: -107.793905 where: bonds (distance) C4'-P energy: -15.315 bonds (distance) P-C4' energy: -22.779 flat angles C4'-P-C4' energy: -23.687 flat angles P-C4'-P energy: -18.625 tors. eta vs tors. theta energy: -27.387 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: 9, replica: 1 ===================================== Write number: 143 Temperature: 1.300000 Total energy: -361.602900 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -361.602900 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -362.294131 (E_RNA) where: Base-Base interactions energy: -244.521 where: short stacking energy: -118.726 Base-Backbone interact. energy: -0.064 local terms energy: -117.709221 where: bonds (distance) C4'-P energy: -23.860 bonds (distance) P-C4' energy: -22.699 flat angles C4'-P-C4' energy: -19.858 flat angles P-C4'-P energy: -14.426 tors. eta vs tors. theta energy: -36.867 Dist. restrs. and SS energy: 0.691 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 143 Temperature: 1.350000 Total energy: -334.737033 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -334.737033 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -335.042698 (E_RNA) where: Base-Base interactions energy: -231.220 where: short stacking energy: -104.292 Base-Backbone interact. energy: -1.866 local terms energy: -101.956496 where: bonds (distance) C4'-P energy: -20.041 bonds (distance) P-C4' energy: -17.988 flat angles C4'-P-C4' energy: -22.102 flat angles P-C4'-P energy: -12.105 tors. eta vs tors. theta energy: -29.720 Dist. restrs. and SS energy: 0.306 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 144 Temperature: 0.900000 Total energy: -468.238688 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -468.238688 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -468.783482 (E_RNA) where: Base-Base interactions energy: -318.223 where: short stacking energy: -142.794 Base-Backbone interact. energy: -0.001 local terms energy: -150.559349 where: bonds (distance) C4'-P energy: -25.765 bonds (distance) P-C4' energy: -28.558 flat angles C4'-P-C4' energy: -30.127 flat angles P-C4'-P energy: -20.484 tors. eta vs tors. theta energy: -45.626 Dist. restrs. and SS energy: 0.545 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 144 Temperature: 0.950000 Total energy: -458.476069 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -458.476069 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -458.970374 (E_RNA) where: Base-Base interactions energy: -312.735 where: short stacking energy: -155.802 Base-Backbone interact. energy: 2.384 local terms energy: -148.618731 where: bonds (distance) C4'-P energy: -24.425 bonds (distance) P-C4' energy: -23.184 flat angles C4'-P-C4' energy: -30.040 flat angles P-C4'-P energy: -24.811 tors. eta vs tors. theta energy: -46.158 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: 3, replica: 7 ===================================== Write number: 144 Temperature: 1.000000 Total energy: -457.976898 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -457.976898 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -458.260652 (E_RNA) where: Base-Base interactions energy: -315.435 where: short stacking energy: -130.912 Base-Backbone interact. energy: -0.527 local terms energy: -142.297954 where: bonds (distance) C4'-P energy: -25.679 bonds (distance) P-C4' energy: -25.703 flat angles C4'-P-C4' energy: -27.078 flat angles P-C4'-P energy: -24.450 tors. eta vs tors. theta energy: -39.388 Dist. restrs. and SS energy: 0.284 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 144 Temperature: 1.050000 Total energy: -414.234128 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -414.234128 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -414.513448 (E_RNA) where: Base-Base interactions energy: -280.413 where: short stacking energy: -111.744 Base-Backbone interact. energy: 0.605 local terms energy: -134.705448 where: bonds (distance) C4'-P energy: -24.315 bonds (distance) P-C4' energy: -23.005 flat angles C4'-P-C4' energy: -31.370 flat angles P-C4'-P energy: -20.855 tors. eta vs tors. theta energy: -35.160 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: 5 ===================================== Write number: 144 Temperature: 1.100000 Total energy: -421.334366 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -421.334366 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -421.450996 (E_RNA) where: Base-Base interactions energy: -287.407 where: short stacking energy: -132.112 Base-Backbone interact. energy: -0.096 local terms energy: -133.948351 where: bonds (distance) C4'-P energy: -25.301 bonds (distance) P-C4' energy: -24.425 flat angles C4'-P-C4' energy: -24.885 flat angles P-C4'-P energy: -19.018 tors. eta vs tors. theta energy: -40.319 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: 10 ===================================== Write number: 144 Temperature: 1.150000 Total energy: -420.179295 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -420.179295 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -420.878743 (E_RNA) where: Base-Base interactions energy: -290.690 where: short stacking energy: -126.440 Base-Backbone interact. energy: -0.077 local terms energy: -130.111611 where: bonds (distance) C4'-P energy: -20.669 bonds (distance) P-C4' energy: -24.220 flat angles C4'-P-C4' energy: -30.854 flat angles P-C4'-P energy: -18.466 tors. eta vs tors. theta energy: -35.903 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: 7, replica: 6 ===================================== Write number: 144 Temperature: 1.200000 Total energy: -378.943246 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -378.943246 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -379.249595 (E_RNA) where: Base-Base interactions energy: -254.467 where: short stacking energy: -127.751 Base-Backbone interact. energy: -0.065 local terms energy: -124.717973 where: bonds (distance) C4'-P energy: -22.258 bonds (distance) P-C4' energy: -21.153 flat angles C4'-P-C4' energy: -28.347 flat angles P-C4'-P energy: -15.154 tors. eta vs tors. theta energy: -37.805 Dist. restrs. and SS energy: 0.306 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 144 Temperature: 1.250000 Total energy: -395.454035 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -395.454035 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -395.749440 (E_RNA) where: Base-Base interactions energy: -267.438 where: short stacking energy: -129.715 Base-Backbone interact. energy: -0.062 local terms energy: -128.249031 where: bonds (distance) C4'-P energy: -24.243 bonds (distance) P-C4' energy: -24.189 flat angles C4'-P-C4' energy: -29.495 flat angles P-C4'-P energy: -15.258 tors. eta vs tors. theta energy: -35.064 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: 9 ===================================== Write number: 144 Temperature: 1.300000 Total energy: -368.282318 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -368.282318 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -368.326555 (E_RNA) where: Base-Base interactions energy: -240.303 where: short stacking energy: -111.347 Base-Backbone interact. energy: -0.018 local terms energy: -128.005656 where: bonds (distance) C4'-P energy: -22.056 bonds (distance) P-C4' energy: -25.662 flat angles C4'-P-C4' energy: -24.430 flat angles P-C4'-P energy: -19.977 tors. eta vs tors. theta energy: -35.879 Dist. restrs. and SS energy: 0.044 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 144 Temperature: 1.350000 Total energy: -369.026878 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -369.026878 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -370.392403 (E_RNA) where: Base-Base interactions energy: -252.049 where: short stacking energy: -114.596 Base-Backbone interact. energy: -0.340 local terms energy: -118.003608 where: bonds (distance) C4'-P energy: -15.578 bonds (distance) P-C4' energy: -24.994 flat angles C4'-P-C4' energy: -25.222 flat angles P-C4'-P energy: -19.163 tors. eta vs tors. theta energy: -33.047 Dist. restrs. and SS energy: 1.366 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 145 Temperature: 0.900000 Total energy: -467.390853 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -467.390853 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -467.427576 (E_RNA) where: Base-Base interactions energy: -313.557 where: short stacking energy: -148.822 Base-Backbone interact. energy: -0.271 local terms energy: -153.599546 where: bonds (distance) C4'-P energy: -27.012 bonds (distance) P-C4' energy: -26.338 flat angles C4'-P-C4' energy: -33.600 flat angles P-C4'-P energy: -20.356 tors. eta vs tors. theta energy: -46.294 Dist. restrs. and SS energy: 0.037 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 145 Temperature: 0.950000 Total energy: -464.745335 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -464.745335 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -464.833204 (E_RNA) where: Base-Base interactions energy: -312.426 where: short stacking energy: -144.361 Base-Backbone interact. energy: -0.006 local terms energy: -152.401686 where: bonds (distance) C4'-P energy: -24.580 bonds (distance) P-C4' energy: -26.726 flat angles C4'-P-C4' energy: -31.937 flat angles P-C4'-P energy: -25.344 tors. eta vs tors. theta energy: -43.814 Dist. restrs. and SS energy: 0.088 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 145 Temperature: 1.000000 Total energy: -450.903436 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -450.903436 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -451.119320 (E_RNA) where: Base-Base interactions energy: -305.145 where: short stacking energy: -131.551 Base-Backbone interact. energy: -0.646 local terms energy: -145.328462 where: bonds (distance) C4'-P energy: -23.957 bonds (distance) P-C4' energy: -30.761 flat angles C4'-P-C4' energy: -32.675 flat angles P-C4'-P energy: -18.110 tors. eta vs tors. theta energy: -39.826 Dist. restrs. and SS energy: 0.216 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 145 Temperature: 1.050000 Total energy: -414.744969 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -414.744969 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -415.019459 (E_RNA) where: Base-Base interactions energy: -282.534 where: short stacking energy: -121.078 Base-Backbone interact. energy: -0.013 local terms energy: -132.472687 where: bonds (distance) C4'-P energy: -23.886 bonds (distance) P-C4' energy: -26.326 flat angles C4'-P-C4' energy: -29.154 flat angles P-C4'-P energy: -21.172 tors. eta vs tors. theta energy: -31.935 Dist. restrs. and SS energy: 0.274 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 145 Temperature: 1.100000 Total energy: -428.789815 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -428.789815 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -428.901972 (E_RNA) where: Base-Base interactions energy: -295.013 where: short stacking energy: -133.713 Base-Backbone interact. energy: -0.901 local terms energy: -132.987194 where: bonds (distance) C4'-P energy: -18.632 bonds (distance) P-C4' energy: -26.042 flat angles C4'-P-C4' energy: -29.693 flat angles P-C4'-P energy: -15.134 tors. eta vs tors. theta energy: -43.487 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: 6 ===================================== Write number: 145 Temperature: 1.150000 Total energy: -375.637187 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -375.637187 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -377.427198 (E_RNA) where: Base-Base interactions energy: -244.712 where: short stacking energy: -117.318 Base-Backbone interact. energy: -0.008 local terms energy: -132.706804 where: bonds (distance) C4'-P energy: -28.246 bonds (distance) P-C4' energy: -25.289 flat angles C4'-P-C4' energy: -29.845 flat angles P-C4'-P energy: -16.052 tors. eta vs tors. theta energy: -33.276 Dist. restrs. and SS energy: 1.790 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 145 Temperature: 1.200000 Total energy: -416.877215 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -416.877215 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -417.223914 (E_RNA) where: Base-Base interactions energy: -289.284 where: short stacking energy: -127.411 Base-Backbone interact. energy: 0.194 local terms energy: -128.134146 where: bonds (distance) C4'-P energy: -21.505 bonds (distance) P-C4' energy: -20.165 flat angles C4'-P-C4' energy: -28.105 flat angles P-C4'-P energy: -19.399 tors. eta vs tors. theta energy: -38.960 Dist. restrs. and SS energy: 0.347 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 145 Temperature: 1.250000 Total energy: -395.404779 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -395.404779 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -395.675469 (E_RNA) where: Base-Base interactions energy: -256.643 where: short stacking energy: -112.040 Base-Backbone interact. energy: -1.005 local terms energy: -138.026863 where: bonds (distance) C4'-P energy: -30.861 bonds (distance) P-C4' energy: -24.155 flat angles C4'-P-C4' energy: -25.080 flat angles P-C4'-P energy: -15.099 tors. eta vs tors. theta energy: -42.831 Dist. restrs. and SS energy: 0.271 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 145 Temperature: 1.300000 Total energy: -380.098461 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -380.098461 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -381.070546 (E_RNA) where: Base-Base interactions energy: -268.231 where: short stacking energy: -119.432 Base-Backbone interact. energy: -0.032 local terms energy: -112.806708 where: bonds (distance) C4'-P energy: -20.792 bonds (distance) P-C4' energy: -14.286 flat angles C4'-P-C4' energy: -25.773 flat angles P-C4'-P energy: -18.132 tors. eta vs tors. theta energy: -33.824 Dist. restrs. and SS energy: 0.972 (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: 1 ===================================== Write number: 145 Temperature: 1.350000 Total energy: -399.968081 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -399.968081 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -401.250682 (E_RNA) where: Base-Base interactions energy: -272.331 where: short stacking energy: -110.917 Base-Backbone interact. energy: -0.294 local terms energy: -128.625159 where: bonds (distance) C4'-P energy: -14.522 bonds (distance) P-C4' energy: -28.393 flat angles C4'-P-C4' energy: -30.981 flat angles P-C4'-P energy: -20.301 tors. eta vs tors. theta energy: -34.428 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: 1, replica: 3 ===================================== Write number: 146 Temperature: 0.900000 Total energy: -470.744851 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -470.744851 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -470.915834 (E_RNA) where: Base-Base interactions energy: -315.797 where: short stacking energy: -154.641 Base-Backbone interact. energy: -0.012 local terms energy: -155.106340 where: bonds (distance) C4'-P energy: -28.615 bonds (distance) P-C4' energy: -23.945 flat angles C4'-P-C4' energy: -33.450 flat angles P-C4'-P energy: -23.577 tors. eta vs tors. theta energy: -45.520 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: 4 ===================================== Write number: 146 Temperature: 0.950000 Total energy: -459.532010 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -459.532010 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -459.699602 (E_RNA) where: Base-Base interactions energy: -310.081 where: short stacking energy: -160.052 Base-Backbone interact. energy: -1.134 local terms energy: -148.484941 where: bonds (distance) C4'-P energy: -25.020 bonds (distance) P-C4' energy: -26.670 flat angles C4'-P-C4' energy: -25.568 flat angles P-C4'-P energy: -26.726 tors. eta vs tors. theta energy: -44.501 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: 146 Temperature: 1.000000 Total energy: -460.171132 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -460.171132 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -460.485793 (E_RNA) where: Base-Base interactions energy: -322.188 where: short stacking energy: -136.572 Base-Backbone interact. energy: 1.822 local terms energy: -140.119104 where: bonds (distance) C4'-P energy: -21.704 bonds (distance) P-C4' energy: -28.393 flat angles C4'-P-C4' energy: -31.984 flat angles P-C4'-P energy: -21.931 tors. eta vs tors. theta energy: -36.108 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: 4, replica: 5 ===================================== Write number: 146 Temperature: 1.050000 Total energy: -427.668025 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -427.668025 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -428.846547 (E_RNA) where: Base-Base interactions energy: -307.182 where: short stacking energy: -131.945 Base-Backbone interact. energy: -0.149 local terms energy: -121.515383 where: bonds (distance) C4'-P energy: -17.837 bonds (distance) P-C4' energy: -27.178 flat angles C4'-P-C4' energy: -26.570 flat angles P-C4'-P energy: -19.296 tors. eta vs tors. theta energy: -30.634 Dist. restrs. and SS energy: 1.179 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 146 Temperature: 1.100000 Total energy: -432.424327 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -432.424327 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -432.484616 (E_RNA) where: Base-Base interactions energy: -309.869 where: short stacking energy: -130.799 Base-Backbone interact. energy: -0.631 local terms energy: -121.983978 where: bonds (distance) C4'-P energy: -23.677 bonds (distance) P-C4' energy: -15.654 flat angles C4'-P-C4' energy: -26.350 flat angles P-C4'-P energy: -18.650 tors. eta vs tors. theta energy: -37.653 Dist. restrs. and SS energy: 0.060 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 146 Temperature: 1.150000 Total energy: -388.435331 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -388.435331 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -389.089336 (E_RNA) where: Base-Base interactions energy: -252.918 where: short stacking energy: -119.913 Base-Backbone interact. energy: -0.406 local terms energy: -135.764736 where: bonds (distance) C4'-P energy: -22.544 bonds (distance) P-C4' energy: -29.107 flat angles C4'-P-C4' energy: -27.241 flat angles P-C4'-P energy: -19.047 tors. eta vs tors. theta energy: -37.825 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: 7, replica: 9 ===================================== Write number: 146 Temperature: 1.200000 Total energy: -380.665291 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -380.665291 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -383.463752 (E_RNA) where: Base-Base interactions energy: -262.267 where: short stacking energy: -126.295 Base-Backbone interact. energy: 0.588 local terms energy: -121.785064 where: bonds (distance) C4'-P energy: -27.578 bonds (distance) P-C4' energy: -17.449 flat angles C4'-P-C4' energy: -24.745 flat angles P-C4'-P energy: -15.411 tors. eta vs tors. theta energy: -36.601 Dist. restrs. and SS energy: 2.798 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 146 Temperature: 1.250000 Total energy: -374.695170 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -374.695170 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -375.683004 (E_RNA) where: Base-Base interactions energy: -249.292 where: short stacking energy: -112.544 Base-Backbone interact. energy: -0.240 local terms energy: -126.151519 where: bonds (distance) C4'-P energy: -21.927 bonds (distance) P-C4' energy: -26.325 flat angles C4'-P-C4' energy: -21.517 flat angles P-C4'-P energy: -22.013 tors. eta vs tors. theta energy: -34.370 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: 9, replica: 1 ===================================== Write number: 146 Temperature: 1.300000 Total energy: -366.046045 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -366.046045 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -366.370852 (E_RNA) where: Base-Base interactions energy: -235.486 where: short stacking energy: -118.406 Base-Backbone interact. energy: -0.116 local terms energy: -130.769108 where: bonds (distance) C4'-P energy: -23.132 bonds (distance) P-C4' energy: -19.019 flat angles C4'-P-C4' energy: -25.739 flat angles P-C4'-P energy: -22.689 tors. eta vs tors. theta energy: -40.190 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: 10, replica: 8 ===================================== Write number: 146 Temperature: 1.350000 Total energy: -373.033077 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -373.033077 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -373.125372 (E_RNA) where: Base-Base interactions energy: -251.171 where: short stacking energy: -115.144 Base-Backbone interact. energy: -0.644 local terms energy: -121.311127 where: bonds (distance) C4'-P energy: -21.878 bonds (distance) P-C4' energy: -23.579 flat angles C4'-P-C4' energy: -27.295 flat angles P-C4'-P energy: -16.895 tors. eta vs tors. theta energy: -31.665 Dist. restrs. and SS energy: 0.092 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 147 Temperature: 0.900000 Total energy: -472.236783 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -472.236783 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -472.303696 (E_RNA) where: Base-Base interactions energy: -319.125 where: short stacking energy: -153.334 Base-Backbone interact. energy: -0.037 local terms energy: -153.142116 where: bonds (distance) C4'-P energy: -26.283 bonds (distance) P-C4' energy: -27.222 flat angles C4'-P-C4' energy: -32.770 flat angles P-C4'-P energy: -24.219 tors. eta vs tors. theta energy: -42.648 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: 4 ===================================== Write number: 147 Temperature: 0.950000 Total energy: -459.311318 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -459.311318 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -459.500129 (E_RNA) where: Base-Base interactions energy: -308.601 where: short stacking energy: -150.144 Base-Backbone interact. energy: -0.068 local terms energy: -150.830683 where: bonds (distance) C4'-P energy: -23.199 bonds (distance) P-C4' energy: -32.207 flat angles C4'-P-C4' energy: -30.663 flat angles P-C4'-P energy: -21.443 tors. eta vs tors. theta energy: -43.318 Dist. restrs. and SS energy: 0.189 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 147 Temperature: 1.000000 Total energy: -444.156986 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -444.156986 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -444.368100 (E_RNA) where: Base-Base interactions energy: -316.996 where: short stacking energy: -135.464 Base-Backbone interact. energy: -1.094 local terms energy: -126.277725 where: bonds (distance) C4'-P energy: -25.708 bonds (distance) P-C4' energy: -22.466 flat angles C4'-P-C4' energy: -25.275 flat angles P-C4'-P energy: -16.911 tors. eta vs tors. theta energy: -35.919 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: 4, replica: 5 ===================================== Write number: 147 Temperature: 1.050000 Total energy: -448.739337 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -448.739337 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -452.541917 (E_RNA) where: Base-Base interactions energy: -297.512 where: short stacking energy: -140.639 Base-Backbone interact. energy: -0.166 local terms energy: -154.863760 where: bonds (distance) C4'-P energy: -29.133 bonds (distance) P-C4' energy: -28.522 flat angles C4'-P-C4' energy: -31.445 flat angles P-C4'-P energy: -20.622 tors. eta vs tors. theta energy: -45.142 Dist. restrs. and SS energy: 3.803 (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: 147 Temperature: 1.100000 Total energy: -436.414835 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -436.414835 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -437.122346 (E_RNA) where: Base-Base interactions energy: -287.830 where: short stacking energy: -137.601 Base-Backbone interact. energy: -0.195 local terms energy: -149.096781 where: bonds (distance) C4'-P energy: -25.283 bonds (distance) P-C4' energy: -33.645 flat angles C4'-P-C4' energy: -31.180 flat angles P-C4'-P energy: -19.656 tors. eta vs tors. theta energy: -39.332 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: 6, replica: 9 ===================================== Write number: 147 Temperature: 1.150000 Total energy: -382.608523 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -382.608523 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -383.819146 (E_RNA) where: Base-Base interactions energy: -251.071 where: short stacking energy: -117.306 Base-Backbone interact. energy: -1.228 local terms energy: -131.520286 where: bonds (distance) C4'-P energy: -16.231 bonds (distance) P-C4' energy: -30.950 flat angles C4'-P-C4' energy: -33.506 flat angles P-C4'-P energy: -18.394 tors. eta vs tors. theta energy: -32.439 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: 7, replica: 6 ===================================== Write number: 147 Temperature: 1.200000 Total energy: -379.168449 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -379.168449 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -379.357672 (E_RNA) where: Base-Base interactions energy: -258.792 where: short stacking energy: -109.427 Base-Backbone interact. energy: 0.166 local terms energy: -120.731624 where: bonds (distance) C4'-P energy: -26.868 bonds (distance) P-C4' energy: -29.259 flat angles C4'-P-C4' energy: -22.062 flat angles P-C4'-P energy: -13.852 tors. eta vs tors. theta energy: -28.690 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: 1 ===================================== Write number: 147 Temperature: 1.250000 Total energy: -408.972343 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -408.972343 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -409.846395 (E_RNA) where: Base-Base interactions energy: -277.006 where: short stacking energy: -123.197 Base-Backbone interact. energy: -0.240 local terms energy: -132.600474 where: bonds (distance) C4'-P energy: -27.586 bonds (distance) P-C4' energy: -22.557 flat angles C4'-P-C4' energy: -28.483 flat angles P-C4'-P energy: -19.725 tors. eta vs tors. theta energy: -34.250 Dist. restrs. and SS energy: 0.874 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 147 Temperature: 1.300000 Total energy: -351.750305 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -351.750305 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -351.895477 (E_RNA) where: Base-Base interactions energy: -248.344 where: short stacking energy: -123.734 Base-Backbone interact. energy: 0.429 local terms energy: -103.981076 where: bonds (distance) C4'-P energy: -9.887 bonds (distance) P-C4' energy: -19.826 flat angles C4'-P-C4' energy: -24.274 flat angles P-C4'-P energy: -18.463 tors. eta vs tors. theta energy: -31.530 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: 147 Temperature: 1.350000 Total energy: -343.810791 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -343.810791 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -343.920901 (E_RNA) where: Base-Base interactions energy: -227.792 where: short stacking energy: -112.316 Base-Backbone interact. energy: -0.905 local terms energy: -115.223570 where: bonds (distance) C4'-P energy: -22.489 bonds (distance) P-C4' energy: -20.394 flat angles C4'-P-C4' energy: -24.843 flat angles P-C4'-P energy: -15.155 tors. eta vs tors. theta energy: -32.342 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: 148 Temperature: 0.900000 Total energy: -472.325049 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -472.325049 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -472.467333 (E_RNA) where: Base-Base interactions energy: -321.015 where: short stacking energy: -158.886 Base-Backbone interact. energy: 2.431 local terms energy: -153.883515 where: bonds (distance) C4'-P energy: -26.271 bonds (distance) P-C4' energy: -29.312 flat angles C4'-P-C4' energy: -33.410 flat angles P-C4'-P energy: -21.839 tors. eta vs tors. theta energy: -43.051 Dist. restrs. and SS energy: 0.142 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 148 Temperature: 0.950000 Total energy: -466.735990 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -466.735990 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -466.822686 (E_RNA) where: Base-Base interactions energy: -315.719 where: short stacking energy: -151.115 Base-Backbone interact. energy: -0.833 local terms energy: -150.271075 where: bonds (distance) C4'-P energy: -27.287 bonds (distance) P-C4' energy: -25.493 flat angles C4'-P-C4' energy: -30.460 flat angles P-C4'-P energy: -22.797 tors. eta vs tors. theta energy: -44.233 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: 7 ===================================== Write number: 148 Temperature: 1.000000 Total energy: -449.433465 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -449.433465 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -450.659920 (E_RNA) where: Base-Base interactions energy: -310.678 where: short stacking energy: -129.396 Base-Backbone interact. energy: -0.150 local terms energy: -139.831472 where: bonds (distance) C4'-P energy: -19.115 bonds (distance) P-C4' energy: -26.099 flat angles C4'-P-C4' energy: -31.850 flat angles P-C4'-P energy: -22.526 tors. eta vs tors. theta energy: -40.242 Dist. restrs. and SS energy: 1.226 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 148 Temperature: 1.050000 Total energy: -451.414940 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -451.414940 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -451.676470 (E_RNA) where: Base-Base interactions energy: -304.210 where: short stacking energy: -137.308 Base-Backbone interact. energy: -0.001 local terms energy: -147.464953 where: bonds (distance) C4'-P energy: -28.490 bonds (distance) P-C4' energy: -26.989 flat angles C4'-P-C4' energy: -25.923 flat angles P-C4'-P energy: -20.845 tors. eta vs tors. theta energy: -45.217 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: 2 ===================================== Write number: 148 Temperature: 1.100000 Total energy: -447.063281 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -447.063281 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -447.293307 (E_RNA) where: Base-Base interactions energy: -298.802 where: short stacking energy: -147.062 Base-Backbone interact. energy: -0.335 local terms energy: -148.156706 where: bonds (distance) C4'-P energy: -22.716 bonds (distance) P-C4' energy: -29.713 flat angles C4'-P-C4' energy: -28.996 flat angles P-C4'-P energy: -22.304 tors. eta vs tors. theta energy: -44.427 Dist. restrs. and SS energy: 0.230 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 148 Temperature: 1.150000 Total energy: -438.296423 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -438.296423 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -439.611835 (E_RNA) where: Base-Base interactions energy: -302.798 where: short stacking energy: -138.165 Base-Backbone interact. energy: -0.028 local terms energy: -136.786159 where: bonds (distance) C4'-P energy: -18.543 bonds (distance) P-C4' energy: -26.373 flat angles C4'-P-C4' energy: -27.804 flat angles P-C4'-P energy: -21.975 tors. eta vs tors. theta energy: -42.090 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: 7, replica: 1 ===================================== Write number: 148 Temperature: 1.200000 Total energy: -437.021114 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -437.021114 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -438.386006 (E_RNA) where: Base-Base interactions energy: -310.126 where: short stacking energy: -129.605 Base-Backbone interact. energy: -0.210 local terms energy: -128.050868 where: bonds (distance) C4'-P energy: -21.580 bonds (distance) P-C4' energy: -21.736 flat angles C4'-P-C4' energy: -26.754 flat angles P-C4'-P energy: -22.066 tors. eta vs tors. theta energy: -35.915 Dist. restrs. and SS energy: 1.365 (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: 6 ===================================== Write number: 148 Temperature: 1.250000 Total energy: -352.756817 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -352.756817 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -354.255863 (E_RNA) where: Base-Base interactions energy: -234.027 where: short stacking energy: -101.815 Base-Backbone interact. energy: -1.126 local terms energy: -119.102764 where: bonds (distance) C4'-P energy: -20.964 bonds (distance) P-C4' energy: -27.019 flat angles C4'-P-C4' energy: -22.459 flat angles P-C4'-P energy: -17.924 tors. eta vs tors. theta energy: -30.738 Dist. restrs. and SS energy: 1.499 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 148 Temperature: 1.300000 Total energy: -397.413155 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -397.413155 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -398.043416 (E_RNA) where: Base-Base interactions energy: -267.429 where: short stacking energy: -130.821 Base-Backbone interact. energy: -0.661 local terms energy: -129.952852 where: bonds (distance) C4'-P energy: -14.442 bonds (distance) P-C4' energy: -26.605 flat angles C4'-P-C4' energy: -27.917 flat angles P-C4'-P energy: -23.253 tors. eta vs tors. theta energy: -37.736 Dist. restrs. and SS energy: 0.630 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 148 Temperature: 1.350000 Total energy: -344.294595 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -344.294595 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -344.467454 (E_RNA) where: Base-Base interactions energy: -229.254 where: short stacking energy: -99.298 Base-Backbone interact. energy: -0.406 local terms energy: -114.806716 where: bonds (distance) C4'-P energy: -21.725 bonds (distance) P-C4' energy: -23.860 flat angles C4'-P-C4' energy: -21.429 flat angles P-C4'-P energy: -21.143 tors. eta vs tors. theta energy: -26.649 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: 3 ===================================== Write number: 149 Temperature: 0.900000 Total energy: -462.016118 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -462.016118 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -462.366042 (E_RNA) where: Base-Base interactions energy: -310.556 where: short stacking energy: -152.577 Base-Backbone interact. energy: 1.650 local terms energy: -153.460110 where: bonds (distance) C4'-P energy: -25.956 bonds (distance) P-C4' energy: -31.536 flat angles C4'-P-C4' energy: -29.194 flat angles P-C4'-P energy: -20.993 tors. eta vs tors. theta energy: -45.781 Dist. restrs. and SS energy: 0.350 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 149 Temperature: 0.950000 Total energy: -451.000112 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -451.000112 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -451.263685 (E_RNA) where: Base-Base interactions energy: -306.358 where: short stacking energy: -137.304 Base-Backbone interact. energy: -0.238 local terms energy: -144.667313 where: bonds (distance) C4'-P energy: -29.404 bonds (distance) P-C4' energy: -20.399 flat angles C4'-P-C4' energy: -29.720 flat angles P-C4'-P energy: -24.529 tors. eta vs tors. theta energy: -40.616 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: 3, replica: 4 ===================================== Write number: 149 Temperature: 1.000000 Total energy: -455.555414 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -455.555414 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -455.620638 (E_RNA) where: Base-Base interactions energy: -303.900 where: short stacking energy: -152.441 Base-Backbone interact. energy: -0.197 local terms energy: -151.524344 where: bonds (distance) C4'-P energy: -24.014 bonds (distance) P-C4' energy: -25.770 flat angles C4'-P-C4' energy: -33.942 flat angles P-C4'-P energy: -22.844 tors. eta vs tors. theta energy: -44.953 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: 2 ===================================== Write number: 149 Temperature: 1.050000 Total energy: -447.370251 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -447.370251 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -447.551471 (E_RNA) where: Base-Base interactions energy: -305.554 where: short stacking energy: -142.142 Base-Backbone interact. energy: -0.242 local terms energy: -141.756301 where: bonds (distance) C4'-P energy: -24.662 bonds (distance) P-C4' energy: -28.755 flat angles C4'-P-C4' energy: -28.644 flat angles P-C4'-P energy: -19.848 tors. eta vs tors. theta energy: -39.847 Dist. restrs. and SS energy: 0.181 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 149 Temperature: 1.100000 Total energy: -448.344464 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -448.344464 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -448.385663 (E_RNA) where: Base-Base interactions energy: -304.005 where: short stacking energy: -145.214 Base-Backbone interact. energy: -0.192 local terms energy: -144.189210 where: bonds (distance) C4'-P energy: -27.073 bonds (distance) P-C4' energy: -20.440 flat angles C4'-P-C4' energy: -28.625 flat angles P-C4'-P energy: -25.427 tors. eta vs tors. theta energy: -42.625 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: 9 ===================================== Write number: 149 Temperature: 1.150000 Total energy: -422.090393 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -422.090393 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -423.256290 (E_RNA) where: Base-Base interactions energy: -288.021 where: short stacking energy: -135.582 Base-Backbone interact. energy: -0.011 local terms energy: -135.223550 where: bonds (distance) C4'-P energy: -17.786 bonds (distance) P-C4' energy: -29.394 flat angles C4'-P-C4' energy: -24.841 flat angles P-C4'-P energy: -19.784 tors. eta vs tors. theta energy: -43.418 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: 7, replica: 1 ===================================== Write number: 149 Temperature: 1.200000 Total energy: -372.411928 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -372.411928 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -374.102873 (E_RNA) where: Base-Base interactions energy: -263.140 where: short stacking energy: -108.837 Base-Backbone interact. energy: -0.302 local terms energy: -110.660987 where: bonds (distance) C4'-P energy: -23.806 bonds (distance) P-C4' energy: -17.301 flat angles C4'-P-C4' energy: -27.534 flat angles P-C4'-P energy: -12.370 tors. eta vs tors. theta energy: -29.650 Dist. restrs. and SS energy: 1.691 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 149 Temperature: 1.250000 Total energy: -400.217002 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -400.217002 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -400.422809 (E_RNA) where: Base-Base interactions energy: -270.653 where: short stacking energy: -126.313 Base-Backbone interact. energy: -0.331 local terms energy: -129.438886 where: bonds (distance) C4'-P energy: -23.108 bonds (distance) P-C4' energy: -24.916 flat angles C4'-P-C4' energy: -25.879 flat angles P-C4'-P energy: -18.544 tors. eta vs tors. theta energy: -36.992 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: 6 ===================================== Write number: 149 Temperature: 1.300000 Total energy: -346.154808 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -346.154808 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -347.620144 (E_RNA) where: Base-Base interactions energy: -239.470 where: short stacking energy: -110.394 Base-Backbone interact. energy: -0.853 local terms energy: -107.296745 where: bonds (distance) C4'-P energy: -23.301 bonds (distance) P-C4' energy: -20.395 flat angles C4'-P-C4' energy: -19.447 flat angles P-C4'-P energy: -14.961 tors. eta vs tors. theta energy: -29.192 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: 8 ===================================== Write number: 149 Temperature: 1.350000 Total energy: -345.859729 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -345.859729 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -351.323903 (E_RNA) where: Base-Base interactions energy: -243.779 where: short stacking energy: -108.634 Base-Backbone interact. energy: 1.183 local terms energy: -108.728461 where: bonds (distance) C4'-P energy: -15.449 bonds (distance) P-C4' energy: -16.115 flat angles C4'-P-C4' energy: -28.309 flat angles P-C4'-P energy: -17.620 tors. eta vs tors. theta energy: -31.236 Dist. restrs. and SS energy: 5.464 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 150 Temperature: 0.900000 Total energy: -461.456869 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -461.456869 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -461.964647 (E_RNA) where: Base-Base interactions energy: -311.467 where: short stacking energy: -143.418 Base-Backbone interact. energy: -0.292 local terms energy: -150.205624 where: bonds (distance) C4'-P energy: -29.487 bonds (distance) P-C4' energy: -26.344 flat angles C4'-P-C4' energy: -30.614 flat angles P-C4'-P energy: -19.439 tors. eta vs tors. theta energy: -44.322 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: 2, replica: 3 ===================================== Write number: 150 Temperature: 0.950000 Total energy: -468.505112 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -468.505112 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -468.734697 (E_RNA) where: Base-Base interactions energy: -312.791 where: short stacking energy: -155.598 Base-Backbone interact. energy: -0.018 local terms energy: -155.925896 where: bonds (distance) C4'-P energy: -25.789 bonds (distance) P-C4' energy: -27.270 flat angles C4'-P-C4' energy: -30.757 flat angles P-C4'-P energy: -24.619 tors. eta vs tors. theta energy: -47.491 Dist. restrs. and SS energy: 0.230 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 150 Temperature: 1.000000 Total energy: -451.674714 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -451.674714 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -453.561044 (E_RNA) where: Base-Base interactions energy: -307.020 where: short stacking energy: -145.482 Base-Backbone interact. energy: -0.023 local terms energy: -146.517706 where: bonds (distance) C4'-P energy: -25.730 bonds (distance) P-C4' energy: -23.880 flat angles C4'-P-C4' energy: -28.290 flat angles P-C4'-P energy: -25.499 tors. eta vs tors. theta energy: -43.119 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: 4, replica: 2 ===================================== Write number: 150 Temperature: 1.050000 Total energy: -448.015090 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -448.015090 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -448.510774 (E_RNA) where: Base-Base interactions energy: -310.448 where: short stacking energy: -142.983 Base-Backbone interact. energy: -0.091 local terms energy: -137.971984 where: bonds (distance) C4'-P energy: -17.416 bonds (distance) P-C4' energy: -27.820 flat angles C4'-P-C4' energy: -30.067 flat angles P-C4'-P energy: -16.743 tors. eta vs tors. theta energy: -45.926 Dist. restrs. and SS energy: 0.496 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 150 Temperature: 1.100000 Total energy: -421.138694 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -421.138694 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -421.538559 (E_RNA) where: Base-Base interactions energy: -286.306 where: short stacking energy: -132.402 Base-Backbone interact. energy: -0.162 local terms energy: -135.070193 where: bonds (distance) C4'-P energy: -17.767 bonds (distance) P-C4' energy: -31.153 flat angles C4'-P-C4' energy: -29.664 flat angles P-C4'-P energy: -17.695 tors. eta vs tors. theta energy: -38.791 Dist. restrs. and SS energy: 0.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 150 Temperature: 1.150000 Total energy: -430.412612 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -430.412612 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -430.818427 (E_RNA) where: Base-Base interactions energy: -292.478 where: short stacking energy: -141.660 Base-Backbone interact. energy: -0.071 local terms energy: -138.268765 where: bonds (distance) C4'-P energy: -25.631 bonds (distance) P-C4' energy: -25.848 flat angles C4'-P-C4' energy: -29.000 flat angles P-C4'-P energy: -22.887 tors. eta vs tors. theta energy: -34.903 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: 7, replica: 1 ===================================== Write number: 150 Temperature: 1.200000 Total energy: -368.869590 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -368.869590 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -369.159928 (E_RNA) where: Base-Base interactions energy: -249.251 where: short stacking energy: -112.248 Base-Backbone interact. energy: -1.195 local terms energy: -118.714267 where: bonds (distance) C4'-P energy: -24.367 bonds (distance) P-C4' energy: -22.467 flat angles C4'-P-C4' energy: -25.894 flat angles P-C4'-P energy: -16.015 tors. eta vs tors. theta energy: -29.973 Dist. restrs. and SS energy: 0.290 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 150 Temperature: 1.250000 Total energy: -382.516588 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -382.516588 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -382.629910 (E_RNA) where: Base-Base interactions energy: -243.538 where: short stacking energy: -111.831 Base-Backbone interact. energy: -0.489 local terms energy: -138.602579 where: bonds (distance) C4'-P energy: -27.017 bonds (distance) P-C4' energy: -26.429 flat angles C4'-P-C4' energy: -24.677 flat angles P-C4'-P energy: -22.787 tors. eta vs tors. theta energy: -37.694 Dist. restrs. and SS energy: 0.113 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 150 Temperature: 1.300000 Total energy: -353.467861 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -353.467861 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -354.253119 (E_RNA) where: Base-Base interactions energy: -245.701 where: short stacking energy: -120.146 Base-Backbone interact. energy: -0.014 local terms energy: -108.537333 where: bonds (distance) C4'-P energy: -14.300 bonds (distance) P-C4' energy: -14.294 flat angles C4'-P-C4' energy: -25.486 flat angles P-C4'-P energy: -16.335 tors. eta vs tors. theta energy: -38.122 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: 6 ===================================== Write number: 150 Temperature: 1.350000 Total energy: -329.185725 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -329.185725 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -329.449811 (E_RNA) where: Base-Base interactions energy: -227.150 where: short stacking energy: -102.779 Base-Backbone interact. energy: -0.202 local terms energy: -102.097748 where: bonds (distance) C4'-P energy: -20.703 bonds (distance) P-C4' energy: -26.243 flat angles C4'-P-C4' energy: -19.702 flat angles P-C4'-P energy: -10.159 tors. eta vs tors. theta energy: -25.291 Dist. restrs. and SS energy: 0.264 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 151 Temperature: 0.900000 Total energy: -466.361233 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -466.361233 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -468.033643 (E_RNA) where: Base-Base interactions energy: -323.301 where: short stacking energy: -155.488 Base-Backbone interact. energy: -0.747 local terms energy: -143.985634 where: bonds (distance) C4'-P energy: -22.687 bonds (distance) P-C4' energy: -29.577 flat angles C4'-P-C4' energy: -28.366 flat angles P-C4'-P energy: -18.121 tors. eta vs tors. theta energy: -45.235 Dist. restrs. and SS energy: 1.672 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 151 Temperature: 0.950000 Total energy: -467.888685 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -467.888685 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -469.607587 (E_RNA) where: Base-Base interactions energy: -314.174 where: short stacking energy: -148.804 Base-Backbone interact. energy: -1.110 local terms energy: -154.322987 where: bonds (distance) C4'-P energy: -25.935 bonds (distance) P-C4' energy: -29.445 flat angles C4'-P-C4' energy: -30.136 flat angles P-C4'-P energy: -21.935 tors. eta vs tors. theta energy: -46.872 Dist. restrs. and SS energy: 1.719 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 151 Temperature: 1.000000 Total energy: -456.587328 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -456.587328 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -458.313983 (E_RNA) where: Base-Base interactions energy: -305.805 where: short stacking energy: -147.864 Base-Backbone interact. energy: -0.038 local terms energy: -152.471465 where: bonds (distance) C4'-P energy: -23.936 bonds (distance) P-C4' energy: -28.811 flat angles C4'-P-C4' energy: -29.558 flat angles P-C4'-P energy: -24.051 tors. eta vs tors. theta energy: -46.116 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: 4, replica: 9 ===================================== Write number: 151 Temperature: 1.050000 Total energy: -434.080838 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -434.080838 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -435.692302 (E_RNA) where: Base-Base interactions energy: -296.342 where: short stacking energy: -133.991 Base-Backbone interact. energy: -0.742 local terms energy: -138.608319 where: bonds (distance) C4'-P energy: -24.922 bonds (distance) P-C4' energy: -27.732 flat angles C4'-P-C4' energy: -26.751 flat angles P-C4'-P energy: -20.645 tors. eta vs tors. theta energy: -38.558 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: 5, replica: 2 ===================================== Write number: 151 Temperature: 1.100000 Total energy: -423.567893 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -423.567893 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -426.962449 (E_RNA) where: Base-Base interactions energy: -295.324 where: short stacking energy: -129.226 Base-Backbone interact. energy: -0.554 local terms energy: -131.084879 where: bonds (distance) C4'-P energy: -18.438 bonds (distance) P-C4' energy: -27.518 flat angles C4'-P-C4' energy: -27.266 flat angles P-C4'-P energy: -21.100 tors. eta vs tors. theta energy: -36.763 Dist. restrs. and SS energy: 3.395 (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: 1 ===================================== Write number: 151 Temperature: 1.150000 Total energy: -387.818988 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -387.818988 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -387.948726 (E_RNA) where: Base-Base interactions energy: -252.377 where: short stacking energy: -126.024 Base-Backbone interact. energy: -0.445 local terms energy: -135.126672 where: bonds (distance) C4'-P energy: -29.243 bonds (distance) P-C4' energy: -25.673 flat angles C4'-P-C4' energy: -31.681 flat angles P-C4'-P energy: -16.348 tors. eta vs tors. theta energy: -32.182 Dist. restrs. and SS energy: 0.130 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 151 Temperature: 1.200000 Total energy: -427.580263 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -427.580263 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -428.417892 (E_RNA) where: Base-Base interactions energy: -294.469 where: short stacking energy: -140.637 Base-Backbone interact. energy: 0.357 local terms energy: -134.305723 where: bonds (distance) C4'-P energy: -23.642 bonds (distance) P-C4' energy: -22.021 flat angles C4'-P-C4' energy: -26.919 flat angles P-C4'-P energy: -21.686 tors. eta vs tors. theta energy: -40.039 Dist. restrs. and SS energy: 0.838 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 151 Temperature: 1.250000 Total energy: -376.034660 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -376.034660 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -376.283213 (E_RNA) where: Base-Base interactions energy: -256.383 where: short stacking energy: -124.864 Base-Backbone interact. energy: 3.668 local terms energy: -123.568114 where: bonds (distance) C4'-P energy: -19.142 bonds (distance) P-C4' energy: -27.508 flat angles C4'-P-C4' energy: -25.003 flat angles P-C4'-P energy: -16.098 tors. eta vs tors. theta energy: -35.817 Dist. restrs. and SS energy: 0.249 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 151 Temperature: 1.300000 Total energy: -352.768221 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -352.768221 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -353.052391 (E_RNA) where: Base-Base interactions energy: -232.245 where: short stacking energy: -97.842 Base-Backbone interact. energy: -0.036 local terms energy: -120.771304 where: bonds (distance) C4'-P energy: -28.743 bonds (distance) P-C4' energy: -17.435 flat angles C4'-P-C4' energy: -21.271 flat angles P-C4'-P energy: -19.241 tors. eta vs tors. theta energy: -34.081 Dist. restrs. and SS energy: 0.284 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 151 Temperature: 1.350000 Total energy: -341.583432 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -341.583432 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -342.080626 (E_RNA) where: Base-Base interactions energy: -220.926 where: short stacking energy: -105.985 Base-Backbone interact. energy: 1.705 local terms energy: -122.859566 where: bonds (distance) C4'-P energy: -21.236 bonds (distance) P-C4' energy: -31.312 flat angles C4'-P-C4' energy: -28.235 flat angles P-C4'-P energy: -14.662 tors. eta vs tors. theta energy: -27.414 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: 1, replica: 7 ===================================== Write number: 152 Temperature: 0.900000 Total energy: -462.668018 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -462.668018 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -464.209325 (E_RNA) where: Base-Base interactions energy: -310.889 where: short stacking energy: -141.041 Base-Backbone interact. energy: -0.143 local terms energy: -153.177127 where: bonds (distance) C4'-P energy: -31.798 bonds (distance) P-C4' energy: -28.615 flat angles C4'-P-C4' energy: -27.627 flat angles P-C4'-P energy: -23.215 tors. eta vs tors. theta energy: -41.921 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: 2, replica: 3 ===================================== Write number: 152 Temperature: 0.950000 Total energy: -464.490742 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -464.490742 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -466.228134 (E_RNA) where: Base-Base interactions energy: -314.764 where: short stacking energy: -143.843 Base-Backbone interact. energy: -0.036 local terms energy: -151.428127 where: bonds (distance) C4'-P energy: -28.861 bonds (distance) P-C4' energy: -26.796 flat angles C4'-P-C4' energy: -28.554 flat angles P-C4'-P energy: -22.092 tors. eta vs tors. theta energy: -45.126 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: 152 Temperature: 1.000000 Total energy: -462.071410 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -462.071410 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -463.775756 (E_RNA) where: Base-Base interactions energy: -327.629 where: short stacking energy: -147.192 Base-Backbone interact. energy: -0.008 local terms energy: -136.138809 where: bonds (distance) C4'-P energy: -23.008 bonds (distance) P-C4' energy: -25.358 flat angles C4'-P-C4' energy: -26.667 flat angles P-C4'-P energy: -13.269 tors. eta vs tors. theta energy: -47.838 Dist. restrs. and SS energy: 1.704 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 152 Temperature: 1.050000 Total energy: -441.593550 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -441.593550 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -442.067771 (E_RNA) where: Base-Base interactions energy: -298.039 where: short stacking energy: -134.476 Base-Backbone interact. energy: 0.078 local terms energy: -144.107544 where: bonds (distance) C4'-P energy: -27.799 bonds (distance) P-C4' energy: -29.448 flat angles C4'-P-C4' energy: -29.707 flat angles P-C4'-P energy: -16.725 tors. eta vs tors. theta energy: -40.428 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: 5, replica: 2 ===================================== Write number: 152 Temperature: 1.100000 Total energy: -440.988310 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -440.988310 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -441.154992 (E_RNA) where: Base-Base interactions energy: -300.050 where: short stacking energy: -124.626 Base-Backbone interact. energy: -0.131 local terms energy: -140.973721 where: bonds (distance) C4'-P energy: -30.232 bonds (distance) P-C4' energy: -27.947 flat angles C4'-P-C4' energy: -23.096 flat angles P-C4'-P energy: -20.516 tors. eta vs tors. theta energy: -39.182 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: 1 ===================================== Write number: 152 Temperature: 1.150000 Total energy: -415.457283 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -415.457283 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -417.624369 (E_RNA) where: Base-Base interactions energy: -279.197 where: short stacking energy: -127.891 Base-Backbone interact. energy: -0.459 local terms energy: -137.967953 where: bonds (distance) C4'-P energy: -25.189 bonds (distance) P-C4' energy: -24.244 flat angles C4'-P-C4' energy: -31.513 flat angles P-C4'-P energy: -17.551 tors. eta vs tors. theta energy: -39.471 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: 5 ===================================== Write number: 152 Temperature: 1.200000 Total energy: -419.486476 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -419.486476 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -419.662045 (E_RNA) where: Base-Base interactions energy: -289.435 where: short stacking energy: -127.145 Base-Backbone interact. energy: -0.371 local terms energy: -129.856538 where: bonds (distance) C4'-P energy: -20.983 bonds (distance) P-C4' energy: -25.073 flat angles C4'-P-C4' energy: -28.609 flat angles P-C4'-P energy: -15.908 tors. eta vs tors. theta energy: -39.283 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: 10 ===================================== Write number: 152 Temperature: 1.250000 Total energy: -392.259860 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -392.259860 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -393.720259 (E_RNA) where: Base-Base interactions energy: -267.220 where: short stacking energy: -125.287 Base-Backbone interact. energy: -1.406 local terms energy: -125.094395 where: bonds (distance) C4'-P energy: -12.951 bonds (distance) P-C4' energy: -25.399 flat angles C4'-P-C4' energy: -27.388 flat angles P-C4'-P energy: -20.344 tors. eta vs tors. theta energy: -39.012 Dist. restrs. and SS energy: 1.460 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 152 Temperature: 1.300000 Total energy: -363.046059 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -363.046059 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -363.235932 (E_RNA) where: Base-Base interactions energy: -233.019 where: short stacking energy: -112.420 Base-Backbone interact. energy: -0.068 local terms energy: -130.148796 where: bonds (distance) C4'-P energy: -22.866 bonds (distance) P-C4' energy: -26.088 flat angles C4'-P-C4' energy: -31.826 flat angles P-C4'-P energy: -20.204 tors. eta vs tors. theta energy: -29.165 Dist. restrs. and SS energy: 0.190 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 152 Temperature: 1.350000 Total energy: -355.910485 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -355.910485 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -356.157807 (E_RNA) where: Base-Base interactions energy: -249.875 where: short stacking energy: -111.466 Base-Backbone interact. energy: -0.637 local terms energy: -105.645638 where: bonds (distance) C4'-P energy: -16.360 bonds (distance) P-C4' energy: -26.321 flat angles C4'-P-C4' energy: -22.445 flat angles P-C4'-P energy: -15.851 tors. eta vs tors. theta energy: -24.669 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: 1, replica: 7 ===================================== Write number: 153 Temperature: 0.900000 Total energy: -451.792976 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -451.792976 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -453.338952 (E_RNA) where: Base-Base interactions energy: -311.536 where: short stacking energy: -135.533 Base-Backbone interact. energy: -0.171 local terms energy: -141.632549 where: bonds (distance) C4'-P energy: -24.166 bonds (distance) P-C4' energy: -25.258 flat angles C4'-P-C4' energy: -29.626 flat angles P-C4'-P energy: -23.584 tors. eta vs tors. theta energy: -38.998 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: 2, replica: 4 ===================================== Write number: 153 Temperature: 0.950000 Total energy: -455.837780 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -455.837780 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -457.154073 (E_RNA) where: Base-Base interactions energy: -314.073 where: short stacking energy: -142.379 Base-Backbone interact. energy: -0.011 local terms energy: -143.069856 where: bonds (distance) C4'-P energy: -20.331 bonds (distance) P-C4' energy: -29.336 flat angles C4'-P-C4' energy: -26.892 flat angles P-C4'-P energy: -21.121 tors. eta vs tors. theta energy: -45.390 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: 3, replica: 3 ===================================== Write number: 153 Temperature: 1.000000 Total energy: -453.829128 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -453.829128 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -454.018877 (E_RNA) where: Base-Base interactions energy: -291.182 where: short stacking energy: -149.934 Base-Backbone interact. energy: 0.092 local terms energy: -162.928416 where: bonds (distance) C4'-P energy: -27.607 bonds (distance) P-C4' energy: -30.487 flat angles C4'-P-C4' energy: -32.838 flat angles P-C4'-P energy: -24.840 tors. eta vs tors. theta energy: -47.156 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: 2 ===================================== Write number: 153 Temperature: 1.050000 Total energy: -464.452173 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -464.452173 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -464.524306 (E_RNA) where: Base-Base interactions energy: -313.707 where: short stacking energy: -154.426 Base-Backbone interact. energy: -0.067 local terms energy: -150.750177 where: bonds (distance) C4'-P energy: -27.886 bonds (distance) P-C4' energy: -24.867 flat angles C4'-P-C4' energy: -29.274 flat angles P-C4'-P energy: -22.676 tors. eta vs tors. theta energy: -46.047 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: 9 ===================================== Write number: 153 Temperature: 1.100000 Total energy: -435.920969 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -435.920969 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -437.180146 (E_RNA) where: Base-Base interactions energy: -304.072 where: short stacking energy: -130.495 Base-Backbone interact. energy: -0.833 local terms energy: -132.275341 where: bonds (distance) C4'-P energy: -19.125 bonds (distance) P-C4' energy: -24.715 flat angles C4'-P-C4' energy: -27.150 flat angles P-C4'-P energy: -25.846 tors. eta vs tors. theta energy: -35.440 Dist. restrs. and SS energy: 1.259 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 153 Temperature: 1.150000 Total energy: -423.036711 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -423.036711 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -423.501200 (E_RNA) where: Base-Base interactions energy: -290.616 where: short stacking energy: -131.242 Base-Backbone interact. energy: -0.152 local terms energy: -132.733336 where: bonds (distance) C4'-P energy: -16.445 bonds (distance) P-C4' energy: -23.300 flat angles C4'-P-C4' energy: -29.632 flat angles P-C4'-P energy: -21.114 tors. eta vs tors. theta energy: -42.242 Dist. restrs. and SS energy: 0.464 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 153 Temperature: 1.200000 Total energy: -391.199320 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -391.199320 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -391.488009 (E_RNA) where: Base-Base interactions energy: -263.850 where: short stacking energy: -126.778 Base-Backbone interact. energy: -0.112 local terms energy: -127.525964 where: bonds (distance) C4'-P energy: -20.113 bonds (distance) P-C4' energy: -24.381 flat angles C4'-P-C4' energy: -26.980 flat angles P-C4'-P energy: -20.465 tors. eta vs tors. theta energy: -35.586 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: 10 ===================================== Write number: 153 Temperature: 1.250000 Total energy: -383.836615 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -383.836615 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -385.760057 (E_RNA) where: Base-Base interactions energy: -270.648 where: short stacking energy: -115.295 Base-Backbone interact. energy: -0.126 local terms energy: -114.986474 where: bonds (distance) C4'-P energy: -21.835 bonds (distance) P-C4' energy: -14.851 flat angles C4'-P-C4' energy: -29.414 flat angles P-C4'-P energy: -16.498 tors. eta vs tors. theta energy: -32.387 Dist. restrs. and SS energy: 1.923 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 153 Temperature: 1.300000 Total energy: -357.841168 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -357.841168 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -358.237651 (E_RNA) where: Base-Base interactions energy: -254.416 where: short stacking energy: -99.851 Base-Backbone interact. energy: -0.428 local terms energy: -103.393241 where: bonds (distance) C4'-P energy: -23.519 bonds (distance) P-C4' energy: -21.518 flat angles C4'-P-C4' energy: -25.574 flat angles P-C4'-P energy: -10.856 tors. eta vs tors. theta energy: -21.926 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: 8 ===================================== Write number: 153 Temperature: 1.350000 Total energy: -357.969253 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -357.969253 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -358.347838 (E_RNA) where: Base-Base interactions energy: -236.517 where: short stacking energy: -107.731 Base-Backbone interact. energy: -0.074 local terms energy: -121.756386 where: bonds (distance) C4'-P energy: -22.303 bonds (distance) P-C4' energy: -25.051 flat angles C4'-P-C4' energy: -15.721 flat angles P-C4'-P energy: -19.514 tors. eta vs tors. theta energy: -39.167 Dist. restrs. and SS energy: 0.379 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 154 Temperature: 0.900000 Total energy: -469.997910 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -469.997910 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -471.557248 (E_RNA) where: Base-Base interactions energy: -316.432 where: short stacking energy: -148.811 Base-Backbone interact. energy: -0.612 local terms energy: -154.513536 where: bonds (distance) C4'-P energy: -25.476 bonds (distance) P-C4' energy: -29.412 flat angles C4'-P-C4' energy: -31.242 flat angles P-C4'-P energy: -21.015 tors. eta vs tors. theta energy: -47.369 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: 2, replica: 7 ===================================== Write number: 154 Temperature: 0.950000 Total energy: -455.535723 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -455.535723 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -457.158981 (E_RNA) where: Base-Base interactions energy: -310.280 where: short stacking energy: -142.195 Base-Backbone interact. energy: -0.477 local terms energy: -146.401928 where: bonds (distance) C4'-P energy: -30.502 bonds (distance) P-C4' energy: -26.249 flat angles C4'-P-C4' energy: -27.924 flat angles P-C4'-P energy: -19.049 tors. eta vs tors. theta energy: -42.679 Dist. restrs. and SS energy: 1.623 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 154 Temperature: 1.000000 Total energy: -445.763409 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -445.763409 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -445.880537 (E_RNA) where: Base-Base interactions energy: -305.547 where: short stacking energy: -142.035 Base-Backbone interact. energy: -0.203 local terms energy: -140.130063 where: bonds (distance) C4'-P energy: -19.990 bonds (distance) P-C4' energy: -25.647 flat angles C4'-P-C4' energy: -29.826 flat angles P-C4'-P energy: -21.115 tors. eta vs tors. theta energy: -43.552 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: 3 ===================================== Write number: 154 Temperature: 1.050000 Total energy: -446.521717 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -446.521717 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -446.706330 (E_RNA) where: Base-Base interactions energy: -299.432 where: short stacking energy: -139.937 Base-Backbone interact. energy: -0.136 local terms energy: -147.138089 where: bonds (distance) C4'-P energy: -22.665 bonds (distance) P-C4' energy: -28.336 flat angles C4'-P-C4' energy: -28.440 flat angles P-C4'-P energy: -22.049 tors. eta vs tors. theta energy: -45.649 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: 9 ===================================== Write number: 154 Temperature: 1.100000 Total energy: -424.521380 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -424.521380 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -428.240903 (E_RNA) where: Base-Base interactions energy: -292.409 where: short stacking energy: -143.551 Base-Backbone interact. energy: -0.005 local terms energy: -135.826299 where: bonds (distance) C4'-P energy: -27.000 bonds (distance) P-C4' energy: -19.652 flat angles C4'-P-C4' energy: -29.662 flat angles P-C4'-P energy: -19.349 tors. eta vs tors. theta energy: -40.163 Dist. restrs. and SS energy: 3.720 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 154 Temperature: 1.150000 Total energy: -434.344514 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -434.344514 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -435.930066 (E_RNA) where: Base-Base interactions energy: -296.535 where: short stacking energy: -130.232 Base-Backbone interact. energy: 0.845 local terms energy: -140.240703 where: bonds (distance) C4'-P energy: -20.321 bonds (distance) P-C4' energy: -24.611 flat angles C4'-P-C4' energy: -29.342 flat angles P-C4'-P energy: -22.193 tors. eta vs tors. theta energy: -43.775 Dist. restrs. and SS energy: 1.586 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 154 Temperature: 1.200000 Total energy: -381.084431 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -381.084431 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -381.907790 (E_RNA) where: Base-Base interactions energy: -253.767 where: short stacking energy: -113.898 Base-Backbone interact. energy: -0.251 local terms energy: -127.889125 where: bonds (distance) C4'-P energy: -24.314 bonds (distance) P-C4' energy: -21.575 flat angles C4'-P-C4' energy: -29.532 flat angles P-C4'-P energy: -13.837 tors. eta vs tors. theta energy: -38.631 Dist. restrs. and SS energy: 0.823 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 154 Temperature: 1.250000 Total energy: -370.723828 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -370.723828 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -372.013354 (E_RNA) where: Base-Base interactions energy: -245.682 where: short stacking energy: -107.797 Base-Backbone interact. energy: -0.522 local terms energy: -125.809383 where: bonds (distance) C4'-P energy: -22.714 bonds (distance) P-C4' energy: -20.062 flat angles C4'-P-C4' energy: -29.419 flat angles P-C4'-P energy: -17.183 tors. eta vs tors. theta energy: -36.431 Dist. restrs. and SS energy: 1.290 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 154 Temperature: 1.300000 Total energy: -370.528159 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -370.528159 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -370.719496 (E_RNA) where: Base-Base interactions energy: -250.337 where: short stacking energy: -117.158 Base-Backbone interact. energy: -0.003 local terms energy: -120.379599 where: bonds (distance) C4'-P energy: -22.122 bonds (distance) P-C4' energy: -26.595 flat angles C4'-P-C4' energy: -23.410 flat angles P-C4'-P energy: -16.236 tors. eta vs tors. theta energy: -32.016 Dist. restrs. and SS energy: 0.191 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 154 Temperature: 1.350000 Total energy: -353.257435 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -353.257435 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -353.839328 (E_RNA) where: Base-Base interactions energy: -230.166 where: short stacking energy: -109.839 Base-Backbone interact. energy: -0.205 local terms energy: -123.469171 where: bonds (distance) C4'-P energy: -23.323 bonds (distance) P-C4' energy: -25.192 flat angles C4'-P-C4' energy: -27.025 flat angles P-C4'-P energy: -13.688 tors. eta vs tors. theta energy: -34.241 Dist. restrs. and SS energy: 0.582 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 155 Temperature: 0.900000 Total energy: -465.082449 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -465.082449 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -466.601648 (E_RNA) where: Base-Base interactions energy: -311.736 where: short stacking energy: -150.009 Base-Backbone interact. energy: -0.068 local terms energy: -154.797456 where: bonds (distance) C4'-P energy: -26.847 bonds (distance) P-C4' energy: -25.503 flat angles C4'-P-C4' energy: -35.279 flat angles P-C4'-P energy: -21.086 tors. eta vs tors. theta energy: -46.082 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: 2, replica: 7 ===================================== Write number: 155 Temperature: 0.950000 Total energy: -449.532727 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -449.532727 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -450.699479 (E_RNA) where: Base-Base interactions energy: -299.835 where: short stacking energy: -142.373 Base-Backbone interact. energy: -0.312 local terms energy: -150.551676 where: bonds (distance) C4'-P energy: -27.735 bonds (distance) P-C4' energy: -28.093 flat angles C4'-P-C4' energy: -30.427 flat angles P-C4'-P energy: -21.541 tors. eta vs tors. theta energy: -42.756 Dist. restrs. and SS energy: 1.167 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 155 Temperature: 1.000000 Total energy: -451.509557 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -451.509557 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -451.739506 (E_RNA) where: Base-Base interactions energy: -303.568 where: short stacking energy: -139.199 Base-Backbone interact. energy: -0.827 local terms energy: -147.344770 where: bonds (distance) C4'-P energy: -26.768 bonds (distance) P-C4' energy: -28.413 flat angles C4'-P-C4' energy: -30.061 flat angles P-C4'-P energy: -22.913 tors. eta vs tors. theta energy: -39.191 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: 3 ===================================== Write number: 155 Temperature: 1.050000 Total energy: -451.293927 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -451.293927 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -452.288062 (E_RNA) where: Base-Base interactions energy: -302.937 where: short stacking energy: -137.501 Base-Backbone interact. energy: -0.167 local terms energy: -149.183883 where: bonds (distance) C4'-P energy: -25.095 bonds (distance) P-C4' energy: -28.684 flat angles C4'-P-C4' energy: -27.757 flat angles P-C4'-P energy: -23.020 tors. eta vs tors. theta energy: -44.627 Dist. restrs. and SS energy: 0.994 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 155 Temperature: 1.100000 Total energy: -428.694145 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -428.694145 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -428.868313 (E_RNA) where: Base-Base interactions energy: -291.917 where: short stacking energy: -142.409 Base-Backbone interact. energy: -0.386 local terms energy: -136.564886 where: bonds (distance) C4'-P energy: -23.033 bonds (distance) P-C4' energy: -23.609 flat angles C4'-P-C4' energy: -31.596 flat angles P-C4'-P energy: -19.878 tors. eta vs tors. theta energy: -38.448 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: 5 ===================================== Write number: 155 Temperature: 1.150000 Total energy: -424.688526 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -424.688526 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -425.525656 (E_RNA) where: Base-Base interactions energy: -283.611 where: short stacking energy: -119.879 Base-Backbone interact. energy: -0.028 local terms energy: -141.885859 where: bonds (distance) C4'-P energy: -23.029 bonds (distance) P-C4' energy: -29.604 flat angles C4'-P-C4' energy: -27.015 flat angles P-C4'-P energy: -21.195 tors. eta vs tors. theta energy: -41.042 Dist. restrs. and SS energy: 0.837 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 155 Temperature: 1.200000 Total energy: -400.059812 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -400.059812 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -400.658099 (E_RNA) where: Base-Base interactions energy: -274.460 where: short stacking energy: -115.555 Base-Backbone interact. energy: -0.086 local terms energy: -126.111565 where: bonds (distance) C4'-P energy: -26.298 bonds (distance) P-C4' energy: -25.455 flat angles C4'-P-C4' energy: -24.316 flat angles P-C4'-P energy: -15.863 tors. eta vs tors. theta energy: -34.181 Dist. restrs. and SS energy: 0.598 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 155 Temperature: 1.250000 Total energy: -379.846214 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -379.846214 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -380.988173 (E_RNA) where: Base-Base interactions energy: -250.325 where: short stacking energy: -114.045 Base-Backbone interact. energy: -0.682 local terms energy: -129.981427 where: bonds (distance) C4'-P energy: -22.860 bonds (distance) P-C4' energy: -24.662 flat angles C4'-P-C4' energy: -29.506 flat angles P-C4'-P energy: -17.135 tors. eta vs tors. theta energy: -35.818 Dist. restrs. and SS energy: 1.142 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 155 Temperature: 1.300000 Total energy: -366.455346 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -366.455346 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -366.788791 (E_RNA) where: Base-Base interactions energy: -249.720 where: short stacking energy: -112.336 Base-Backbone interact. energy: 0.467 local terms energy: -117.535654 where: bonds (distance) C4'-P energy: -22.105 bonds (distance) P-C4' energy: -25.570 flat angles C4'-P-C4' energy: -25.481 flat angles P-C4'-P energy: -10.942 tors. eta vs tors. theta energy: -33.438 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: 10, replica: 6 ===================================== Write number: 155 Temperature: 1.350000 Total energy: -347.603929 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -347.603929 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -350.124367 (E_RNA) where: Base-Base interactions energy: -245.133 where: short stacking energy: -93.018 Base-Backbone interact. energy: -0.731 local terms energy: -104.260594 where: bonds (distance) C4'-P energy: -14.405 bonds (distance) P-C4' energy: -21.576 flat angles C4'-P-C4' energy: -23.329 flat angles P-C4'-P energy: -17.181 tors. eta vs tors. theta energy: -27.769 Dist. restrs. and SS energy: 2.520 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 156 Temperature: 0.900000 Total energy: -474.360995 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -474.360995 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -474.577025 (E_RNA) where: Base-Base interactions energy: -326.344 where: short stacking energy: -155.804 Base-Backbone interact. energy: -0.240 local terms energy: -147.992791 where: bonds (distance) C4'-P energy: -29.915 bonds (distance) P-C4' energy: -30.516 flat angles C4'-P-C4' energy: -28.669 flat angles P-C4'-P energy: -15.161 tors. eta vs tors. theta energy: -43.731 Dist. restrs. and SS energy: 0.216 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 156 Temperature: 0.950000 Total energy: -476.154592 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.154592 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.337490 (E_RNA) where: Base-Base interactions energy: -333.842 where: short stacking energy: -150.002 Base-Backbone interact. energy: -0.048 local terms energy: -144.447467 where: bonds (distance) C4'-P energy: -23.609 bonds (distance) P-C4' energy: -28.060 flat angles C4'-P-C4' energy: -30.905 flat angles P-C4'-P energy: -15.858 tors. eta vs tors. theta energy: -46.015 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: 3, replica: 2 ===================================== Write number: 156 Temperature: 1.000000 Total energy: -443.350345 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -443.350345 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -443.523256 (E_RNA) where: Base-Base interactions energy: -311.988 where: short stacking energy: -138.650 Base-Backbone interact. energy: -0.730 local terms energy: -130.805584 where: bonds (distance) C4'-P energy: -25.607 bonds (distance) P-C4' energy: -18.206 flat angles C4'-P-C4' energy: -30.215 flat angles P-C4'-P energy: -21.895 tors. eta vs tors. theta energy: -34.883 Dist. restrs. and SS energy: 0.173 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 156 Temperature: 1.050000 Total energy: -438.977664 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -438.977664 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -439.368779 (E_RNA) where: Base-Base interactions energy: -304.578 where: short stacking energy: -137.811 Base-Backbone interact. energy: -0.427 local terms energy: -134.363570 where: bonds (distance) C4'-P energy: -22.289 bonds (distance) P-C4' energy: -20.654 flat angles C4'-P-C4' energy: -27.198 flat angles P-C4'-P energy: -20.484 tors. eta vs tors. theta energy: -43.739 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: 5, replica: 5 ===================================== Write number: 156 Temperature: 1.100000 Total energy: -438.116874 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -438.116874 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -439.878111 (E_RNA) where: Base-Base interactions energy: -297.789 where: short stacking energy: -136.522 Base-Backbone interact. energy: -0.641 local terms energy: -141.448439 where: bonds (distance) C4'-P energy: -23.315 bonds (distance) P-C4' energy: -26.478 flat angles C4'-P-C4' energy: -28.450 flat angles P-C4'-P energy: -18.787 tors. eta vs tors. theta energy: -44.419 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: 9 ===================================== Write number: 156 Temperature: 1.150000 Total energy: -437.829636 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -437.829636 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -437.946148 (E_RNA) where: Base-Base interactions energy: -293.419 where: short stacking energy: -141.554 Base-Backbone interact. energy: -1.399 local terms energy: -143.127890 where: bonds (distance) C4'-P energy: -24.655 bonds (distance) P-C4' energy: -31.840 flat angles C4'-P-C4' energy: -29.275 flat angles P-C4'-P energy: -13.678 tors. eta vs tors. theta energy: -43.679 Dist. restrs. and SS energy: 0.117 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 156 Temperature: 1.200000 Total energy: -397.365353 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -397.365353 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -398.417871 (E_RNA) where: Base-Base interactions energy: -263.699 where: short stacking energy: -119.194 Base-Backbone interact. energy: 1.202 local terms energy: -135.920988 where: bonds (distance) C4'-P energy: -26.120 bonds (distance) P-C4' energy: -31.581 flat angles C4'-P-C4' energy: -24.519 flat angles P-C4'-P energy: -18.309 tors. eta vs tors. theta energy: -35.392 Dist. restrs. and SS energy: 1.053 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 156 Temperature: 1.250000 Total energy: -363.084189 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -363.084189 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -363.526048 (E_RNA) where: Base-Base interactions energy: -251.809 where: short stacking energy: -120.048 Base-Backbone interact. energy: -0.018 local terms energy: -111.699959 where: bonds (distance) C4'-P energy: -15.798 bonds (distance) P-C4' energy: -15.523 flat angles C4'-P-C4' energy: -27.907 flat angles P-C4'-P energy: -14.267 tors. eta vs tors. theta energy: -38.206 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: 9, replica: 6 ===================================== Write number: 156 Temperature: 1.300000 Total energy: -362.558699 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -362.558699 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -362.715373 (E_RNA) where: Base-Base interactions energy: -240.746 where: short stacking energy: -116.648 Base-Backbone interact. energy: -1.110 local terms energy: -120.859977 where: bonds (distance) C4'-P energy: -22.167 bonds (distance) P-C4' energy: -21.549 flat angles C4'-P-C4' energy: -24.431 flat angles P-C4'-P energy: -17.520 tors. eta vs tors. theta energy: -35.193 Dist. restrs. and SS energy: 0.157 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 156 Temperature: 1.350000 Total energy: -337.156850 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -337.156850 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -337.347631 (E_RNA) where: Base-Base interactions energy: -223.571 where: short stacking energy: -102.256 Base-Backbone interact. energy: -0.176 local terms energy: -113.600776 where: bonds (distance) C4'-P energy: -21.409 bonds (distance) P-C4' energy: -27.131 flat angles C4'-P-C4' energy: -24.428 flat angles P-C4'-P energy: -16.807 tors. eta vs tors. theta energy: -23.826 Dist. restrs. and SS energy: 0.191 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 157 Temperature: 0.900000 Total energy: -470.736332 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -470.736332 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -471.728321 (E_RNA) where: Base-Base interactions energy: -319.712 where: short stacking energy: -141.873 Base-Backbone interact. energy: -0.093 local terms energy: -151.923122 where: bonds (distance) C4'-P energy: -29.430 bonds (distance) P-C4' energy: -27.496 flat angles C4'-P-C4' energy: -32.420 flat angles P-C4'-P energy: -19.509 tors. eta vs tors. theta energy: -43.069 Dist. restrs. and SS energy: 0.992 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 157 Temperature: 0.950000 Total energy: -459.638690 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -459.638690 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -459.683450 (E_RNA) where: Base-Base interactions energy: -313.814 where: short stacking energy: -134.541 Base-Backbone interact. energy: -0.583 local terms energy: -145.286909 where: bonds (distance) C4'-P energy: -25.263 bonds (distance) P-C4' energy: -28.789 flat angles C4'-P-C4' energy: -31.478 flat angles P-C4'-P energy: -23.006 tors. eta vs tors. theta energy: -36.750 Dist. restrs. and SS energy: 0.045 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 157 Temperature: 1.000000 Total energy: -454.106289 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -454.106289 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -454.950895 (E_RNA) where: Base-Base interactions energy: -308.980 where: short stacking energy: -130.536 Base-Backbone interact. energy: -0.014 local terms energy: -145.957103 where: bonds (distance) C4'-P energy: -25.554 bonds (distance) P-C4' energy: -28.165 flat angles C4'-P-C4' energy: -27.845 flat angles P-C4'-P energy: -21.524 tors. eta vs tors. theta energy: -42.870 Dist. restrs. and SS energy: 0.845 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 157 Temperature: 1.050000 Total energy: -437.868666 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -437.868666 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -440.186467 (E_RNA) where: Base-Base interactions energy: -309.219 where: short stacking energy: -137.596 Base-Backbone interact. energy: -0.084 local terms energy: -130.883277 where: bonds (distance) C4'-P energy: -25.348 bonds (distance) P-C4' energy: -24.993 flat angles C4'-P-C4' energy: -25.461 flat angles P-C4'-P energy: -15.564 tors. eta vs tors. theta energy: -39.516 Dist. restrs. and SS energy: 2.318 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 157 Temperature: 1.100000 Total energy: -424.070590 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -424.070590 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -424.267804 (E_RNA) where: Base-Base interactions energy: -286.784 where: short stacking energy: -135.152 Base-Backbone interact. energy: -0.047 local terms energy: -137.437268 where: bonds (distance) C4'-P energy: -20.086 bonds (distance) P-C4' energy: -26.766 flat angles C4'-P-C4' energy: -31.079 flat angles P-C4'-P energy: -21.933 tors. eta vs tors. theta energy: -37.574 Dist. restrs. and SS energy: 0.197 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 157 Temperature: 1.150000 Total energy: -428.712072 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -428.712072 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -428.796173 (E_RNA) where: Base-Base interactions energy: -284.359 where: short stacking energy: -135.917 Base-Backbone interact. energy: -0.327 local terms energy: -144.109834 where: bonds (distance) C4'-P energy: -22.045 bonds (distance) P-C4' energy: -27.990 flat angles C4'-P-C4' energy: -29.390 flat angles P-C4'-P energy: -21.968 tors. eta vs tors. theta energy: -42.717 Dist. restrs. and SS energy: 0.084 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 157 Temperature: 1.200000 Total energy: -382.724351 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -382.724351 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -383.096853 (E_RNA) where: Base-Base interactions energy: -260.503 where: short stacking energy: -122.582 Base-Backbone interact. energy: 0.665 local terms energy: -123.259470 where: bonds (distance) C4'-P energy: -19.240 bonds (distance) P-C4' energy: -23.954 flat angles C4'-P-C4' energy: -28.620 flat angles P-C4'-P energy: -15.370 tors. eta vs tors. theta energy: -36.074 Dist. restrs. and SS energy: 0.373 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 157 Temperature: 1.250000 Total energy: -371.486034 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -371.486034 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -371.629095 (E_RNA) where: Base-Base interactions energy: -254.571 where: short stacking energy: -130.852 Base-Backbone interact. energy: -0.039 local terms energy: -117.018930 where: bonds (distance) C4'-P energy: -21.753 bonds (distance) P-C4' energy: -16.680 flat angles C4'-P-C4' energy: -24.313 flat angles P-C4'-P energy: -15.007 tors. eta vs tors. theta energy: -39.266 Dist. restrs. and SS energy: 0.143 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 157 Temperature: 1.300000 Total energy: -360.540690 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -360.540690 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -361.462282 (E_RNA) where: Base-Base interactions energy: -243.472 where: short stacking energy: -118.878 Base-Backbone interact. energy: -0.009 local terms energy: -117.980850 where: bonds (distance) C4'-P energy: -21.472 bonds (distance) P-C4' energy: -21.397 flat angles C4'-P-C4' energy: -22.900 flat angles P-C4'-P energy: -14.993 tors. eta vs tors. theta energy: -37.219 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: 10, replica: 8 ===================================== Write number: 157 Temperature: 1.350000 Total energy: -365.931870 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -365.931870 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -365.998624 (E_RNA) where: Base-Base interactions energy: -251.746 where: short stacking energy: -112.069 Base-Backbone interact. energy: -0.000 local terms energy: -114.252293 where: bonds (distance) C4'-P energy: -22.416 bonds (distance) P-C4' energy: -21.772 flat angles C4'-P-C4' energy: -27.356 flat angles P-C4'-P energy: -15.821 tors. eta vs tors. theta energy: -26.888 Dist. restrs. and SS energy: 0.067 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 158 Temperature: 0.900000 Total energy: -479.312044 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -479.312044 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.704766 (E_RNA) where: Base-Base interactions energy: -320.433 where: short stacking energy: -146.849 Base-Backbone interact. energy: -0.338 local terms energy: -159.933523 where: bonds (distance) C4'-P energy: -31.293 bonds (distance) P-C4' energy: -29.462 flat angles C4'-P-C4' energy: -30.401 flat angles P-C4'-P energy: -23.618 tors. eta vs tors. theta energy: -45.160 Dist. restrs. and SS energy: 1.393 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 158 Temperature: 0.950000 Total energy: -452.481142 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -452.481142 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -452.786427 (E_RNA) where: Base-Base interactions energy: -310.762 where: short stacking energy: -134.568 Base-Backbone interact. energy: -0.257 local terms energy: -141.768070 where: bonds (distance) C4'-P energy: -25.093 bonds (distance) P-C4' energy: -24.476 flat angles C4'-P-C4' energy: -28.338 flat angles P-C4'-P energy: -25.574 tors. eta vs tors. theta energy: -38.286 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: 3, replica: 7 ===================================== Write number: 158 Temperature: 1.000000 Total energy: -451.144954 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -451.144954 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -452.661340 (E_RNA) where: Base-Base interactions energy: -301.733 where: short stacking energy: -133.804 Base-Backbone interact. energy: 0.186 local terms energy: -151.114391 where: bonds (distance) C4'-P energy: -26.870 bonds (distance) P-C4' energy: -29.622 flat angles C4'-P-C4' energy: -31.875 flat angles P-C4'-P energy: -21.826 tors. eta vs tors. theta energy: -40.921 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: 4, replica: 5 ===================================== Write number: 158 Temperature: 1.050000 Total energy: -451.501375 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -451.501375 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -453.829354 (E_RNA) where: Base-Base interactions energy: -317.796 where: short stacking energy: -148.360 Base-Backbone interact. energy: -0.382 local terms energy: -135.650655 where: bonds (distance) C4'-P energy: -23.471 bonds (distance) P-C4' energy: -21.791 flat angles C4'-P-C4' energy: -31.757 flat angles P-C4'-P energy: -14.778 tors. eta vs tors. theta energy: -43.854 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: 5, replica: 9 ===================================== Write number: 158 Temperature: 1.100000 Total energy: -444.157808 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -444.157808 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -444.373623 (E_RNA) where: Base-Base interactions energy: -304.812 where: short stacking energy: -130.378 Base-Backbone interact. energy: -0.617 local terms energy: -138.944969 where: bonds (distance) C4'-P energy: -27.818 bonds (distance) P-C4' energy: -23.810 flat angles C4'-P-C4' energy: -25.163 flat angles P-C4'-P energy: -22.189 tors. eta vs tors. theta energy: -39.966 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: 3 ===================================== Write number: 158 Temperature: 1.150000 Total energy: -434.928315 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -434.928315 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -435.838907 (E_RNA) where: Base-Base interactions energy: -302.501 where: short stacking energy: -137.852 Base-Backbone interact. energy: -0.023 local terms energy: -133.315602 where: bonds (distance) C4'-P energy: -21.589 bonds (distance) P-C4' energy: -23.611 flat angles C4'-P-C4' energy: -27.720 flat angles P-C4'-P energy: -18.916 tors. eta vs tors. theta energy: -41.479 Dist. restrs. and SS energy: 0.911 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 158 Temperature: 1.200000 Total energy: -402.509616 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -402.509616 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -404.162954 (E_RNA) where: Base-Base interactions energy: -278.918 where: short stacking energy: -123.518 Base-Backbone interact. energy: -0.037 local terms energy: -125.208259 where: bonds (distance) C4'-P energy: -26.908 bonds (distance) P-C4' energy: -21.268 flat angles C4'-P-C4' energy: -24.070 flat angles P-C4'-P energy: -13.779 tors. eta vs tors. theta energy: -39.183 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: 8, replica: 1 ===================================== Write number: 158 Temperature: 1.250000 Total energy: -375.674949 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -375.674949 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -377.481745 (E_RNA) where: Base-Base interactions energy: -248.835 where: short stacking energy: -109.859 Base-Backbone interact. energy: -0.075 local terms energy: -128.571948 where: bonds (distance) C4'-P energy: -24.636 bonds (distance) P-C4' energy: -27.517 flat angles C4'-P-C4' energy: -25.515 flat angles P-C4'-P energy: -18.521 tors. eta vs tors. theta energy: -32.383 Dist. restrs. and SS energy: 1.807 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 158 Temperature: 1.300000 Total energy: -357.712194 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -357.712194 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -357.885772 (E_RNA) where: Base-Base interactions energy: -236.296 where: short stacking energy: -110.917 Base-Backbone interact. energy: 0.102 local terms energy: -121.691746 where: bonds (distance) C4'-P energy: -21.397 bonds (distance) P-C4' energy: -28.418 flat angles C4'-P-C4' energy: -22.788 flat angles P-C4'-P energy: -16.966 tors. eta vs tors. theta energy: -32.123 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: 158 Temperature: 1.350000 Total energy: -357.183906 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -357.183906 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -357.724596 (E_RNA) where: Base-Base interactions energy: -239.311 where: short stacking energy: -121.111 Base-Backbone interact. energy: -0.090 local terms energy: -118.324061 where: bonds (distance) C4'-P energy: -21.796 bonds (distance) P-C4' energy: -17.423 flat angles C4'-P-C4' energy: -24.091 flat angles P-C4'-P energy: -17.500 tors. eta vs tors. theta energy: -37.515 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: 1, replica: 4 ===================================== Write number: 159 Temperature: 0.900000 Total energy: -475.867351 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -475.867351 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.551385 (E_RNA) where: Base-Base interactions energy: -326.288 where: short stacking energy: -140.955 Base-Backbone interact. energy: -0.232 local terms energy: -151.031386 where: bonds (distance) C4'-P energy: -27.953 bonds (distance) P-C4' energy: -28.129 flat angles C4'-P-C4' energy: -28.274 flat angles P-C4'-P energy: -19.263 tors. eta vs tors. theta energy: -47.412 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: 2, replica: 2 ===================================== Write number: 159 Temperature: 0.950000 Total energy: -462.759396 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -462.759396 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -462.870059 (E_RNA) where: Base-Base interactions energy: -333.121 where: short stacking energy: -143.814 Base-Backbone interact. energy: -1.133 local terms energy: -128.616505 where: bonds (distance) C4'-P energy: -15.783 bonds (distance) P-C4' energy: -24.886 flat angles C4'-P-C4' energy: -30.175 flat angles P-C4'-P energy: -21.041 tors. eta vs tors. theta energy: -36.732 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: 159 Temperature: 1.000000 Total energy: -465.426855 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -465.426855 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -466.388228 (E_RNA) where: Base-Base interactions energy: -320.738 where: short stacking energy: -151.778 Base-Backbone interact. energy: -0.002 local terms energy: -145.647987 where: bonds (distance) C4'-P energy: -22.796 bonds (distance) P-C4' energy: -22.738 flat angles C4'-P-C4' energy: -32.577 flat angles P-C4'-P energy: -20.789 tors. eta vs tors. theta energy: -46.748 Dist. restrs. and SS energy: 0.961 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 159 Temperature: 1.050000 Total energy: -466.665740 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -466.665740 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -466.762865 (E_RNA) where: Base-Base interactions energy: -328.131 where: short stacking energy: -142.492 Base-Backbone interact. energy: -0.272 local terms energy: -138.360048 where: bonds (distance) C4'-P energy: -28.231 bonds (distance) P-C4' energy: -27.536 flat angles C4'-P-C4' energy: -24.490 flat angles P-C4'-P energy: -20.048 tors. eta vs tors. theta energy: -38.055 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: 5 ===================================== Write number: 159 Temperature: 1.100000 Total energy: -449.100486 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -449.100486 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -450.657571 (E_RNA) where: Base-Base interactions energy: -306.337 where: short stacking energy: -135.833 Base-Backbone interact. energy: -0.160 local terms energy: -144.160543 where: bonds (distance) C4'-P energy: -28.539 bonds (distance) P-C4' energy: -25.128 flat angles C4'-P-C4' energy: -29.859 flat angles P-C4'-P energy: -16.776 tors. eta vs tors. theta energy: -43.858 Dist. restrs. and SS energy: 1.557 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 159 Temperature: 1.150000 Total energy: -417.231965 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -417.231965 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -417.720266 (E_RNA) where: Base-Base interactions energy: -279.259 where: short stacking energy: -126.538 Base-Backbone interact. energy: -0.358 local terms energy: -138.102944 where: bonds (distance) C4'-P energy: -23.005 bonds (distance) P-C4' energy: -25.444 flat angles C4'-P-C4' energy: -29.194 flat angles P-C4'-P energy: -23.011 tors. eta vs tors. theta energy: -37.449 Dist. restrs. and SS energy: 0.488 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 159 Temperature: 1.200000 Total energy: -399.044297 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -399.044297 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -399.313601 (E_RNA) where: Base-Base interactions energy: -260.883 where: short stacking energy: -118.461 Base-Backbone interact. energy: 1.245 local terms energy: -139.675238 where: bonds (distance) C4'-P energy: -24.435 bonds (distance) P-C4' energy: -24.314 flat angles C4'-P-C4' energy: -27.012 flat angles P-C4'-P energy: -23.692 tors. eta vs tors. theta energy: -40.223 Dist. restrs. and SS energy: 0.269 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 159 Temperature: 1.250000 Total energy: -370.011411 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -370.011411 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -372.484491 (E_RNA) where: Base-Base interactions energy: -257.854 where: short stacking energy: -105.914 Base-Backbone interact. energy: 1.339 local terms energy: -115.969361 where: bonds (distance) C4'-P energy: -21.781 bonds (distance) P-C4' energy: -25.487 flat angles C4'-P-C4' energy: -16.753 flat angles P-C4'-P energy: -22.658 tors. eta vs tors. theta energy: -29.291 Dist. restrs. and SS energy: 2.473 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 159 Temperature: 1.300000 Total energy: -352.620470 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -352.620470 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -352.937571 (E_RNA) where: Base-Base interactions energy: -233.839 where: short stacking energy: -96.541 Base-Backbone interact. energy: -0.521 local terms energy: -118.577763 where: bonds (distance) C4'-P energy: -21.852 bonds (distance) P-C4' energy: -23.651 flat angles C4'-P-C4' energy: -26.673 flat angles P-C4'-P energy: -19.992 tors. eta vs tors. theta energy: -26.410 Dist. restrs. and SS energy: 0.317 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 159 Temperature: 1.350000 Total energy: -370.631961 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -370.631961 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -371.574711 (E_RNA) where: Base-Base interactions energy: -247.059 where: short stacking energy: -117.535 Base-Backbone interact. energy: -0.197 local terms energy: -124.319065 where: bonds (distance) C4'-P energy: -13.319 bonds (distance) P-C4' energy: -27.303 flat angles C4'-P-C4' energy: -30.138 flat angles P-C4'-P energy: -15.468 tors. eta vs tors. theta energy: -38.091 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: 1, replica: 4 ===================================== Write number: 160 Temperature: 0.900000 Total energy: -468.842806 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -468.842806 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -470.176445 (E_RNA) where: Base-Base interactions energy: -321.768 where: short stacking energy: -144.685 Base-Backbone interact. energy: -0.567 local terms energy: -147.841767 where: bonds (distance) C4'-P energy: -28.256 bonds (distance) P-C4' energy: -28.523 flat angles C4'-P-C4' energy: -30.031 flat angles P-C4'-P energy: -16.704 tors. eta vs tors. theta energy: -44.327 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: 2, replica: 2 ===================================== Write number: 160 Temperature: 0.950000 Total energy: -463.191693 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -463.191693 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -463.282524 (E_RNA) where: Base-Base interactions energy: -326.600 where: short stacking energy: -139.821 Base-Backbone interact. energy: 0.252 local terms energy: -136.934849 where: bonds (distance) C4'-P energy: -29.347 bonds (distance) P-C4' energy: -26.222 flat angles C4'-P-C4' energy: -29.566 flat angles P-C4'-P energy: -15.899 tors. eta vs tors. theta energy: -35.900 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: 9 ===================================== Write number: 160 Temperature: 1.000000 Total energy: -470.276233 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -470.276233 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -470.326642 (E_RNA) where: Base-Base interactions energy: -333.996 where: short stacking energy: -142.249 Base-Backbone interact. energy: 0.939 local terms energy: -137.269561 where: bonds (distance) C4'-P energy: -24.635 bonds (distance) P-C4' energy: -24.882 flat angles C4'-P-C4' energy: -27.942 flat angles P-C4'-P energy: -21.938 tors. eta vs tors. theta energy: -37.872 Dist. restrs. and SS energy: 0.050 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 160 Temperature: 1.050000 Total energy: -449.929056 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -449.929056 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -450.035425 (E_RNA) where: Base-Base interactions energy: -299.235 where: short stacking energy: -142.663 Base-Backbone interact. energy: -0.393 local terms energy: -150.408039 where: bonds (distance) C4'-P energy: -27.253 bonds (distance) P-C4' energy: -28.931 flat angles C4'-P-C4' energy: -32.262 flat angles P-C4'-P energy: -15.640 tors. eta vs tors. theta energy: -46.322 Dist. restrs. and SS energy: 0.106 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 160 Temperature: 1.100000 Total energy: -432.657485 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -432.657485 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -432.907609 (E_RNA) where: Base-Base interactions energy: -287.356 where: short stacking energy: -125.957 Base-Backbone interact. energy: -1.301 local terms energy: -144.251541 where: bonds (distance) C4'-P energy: -27.865 bonds (distance) P-C4' energy: -29.525 flat angles C4'-P-C4' energy: -32.529 flat angles P-C4'-P energy: -12.787 tors. eta vs tors. theta energy: -41.546 Dist. restrs. and SS energy: 0.250 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 160 Temperature: 1.150000 Total energy: -414.987878 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -414.987878 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -415.041136 (E_RNA) where: Base-Base interactions energy: -285.121 where: short stacking energy: -131.508 Base-Backbone interact. energy: 1.279 local terms energy: -131.198888 where: bonds (distance) C4'-P energy: -22.375 bonds (distance) P-C4' energy: -24.959 flat angles C4'-P-C4' energy: -26.377 flat angles P-C4'-P energy: -18.263 tors. eta vs tors. theta energy: -39.225 Dist. restrs. and SS energy: 0.053 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 160 Temperature: 1.200000 Total energy: -377.126850 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -377.126850 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -377.695762 (E_RNA) where: Base-Base interactions energy: -261.237 where: short stacking energy: -122.031 Base-Backbone interact. energy: -0.015 local terms energy: -116.443192 where: bonds (distance) C4'-P energy: -21.986 bonds (distance) P-C4' energy: -14.934 flat angles C4'-P-C4' energy: -29.484 flat angles P-C4'-P energy: -16.489 tors. eta vs tors. theta energy: -33.551 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: 8, replica: 8 ===================================== Write number: 160 Temperature: 1.250000 Total energy: -399.965646 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -399.965646 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -400.367470 (E_RNA) where: Base-Base interactions energy: -274.383 where: short stacking energy: -120.045 Base-Backbone interact. energy: -0.138 local terms energy: -125.846054 where: bonds (distance) C4'-P energy: -18.598 bonds (distance) P-C4' energy: -26.703 flat angles C4'-P-C4' energy: -28.216 flat angles P-C4'-P energy: -20.100 tors. eta vs tors. theta energy: -32.229 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: 9, replica: 1 ===================================== Write number: 160 Temperature: 1.300000 Total energy: -355.945682 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -355.945682 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -356.848961 (E_RNA) where: Base-Base interactions energy: -238.088 where: short stacking energy: -110.234 Base-Backbone interact. energy: -0.112 local terms energy: -118.648921 where: bonds (distance) C4'-P energy: -22.384 bonds (distance) P-C4' energy: -27.470 flat angles C4'-P-C4' energy: -21.005 flat angles P-C4'-P energy: -17.257 tors. eta vs tors. theta energy: -30.533 Dist. restrs. and SS energy: 0.903 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 160 Temperature: 1.350000 Total energy: -354.896832 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -354.896832 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -355.339864 (E_RNA) where: Base-Base interactions energy: -241.176 where: short stacking energy: -104.856 Base-Backbone interact. energy: 0.391 local terms energy: -114.555006 where: bonds (distance) C4'-P energy: -19.588 bonds (distance) P-C4' energy: -27.407 flat angles C4'-P-C4' energy: -20.348 flat angles P-C4'-P energy: -18.807 tors. eta vs tors. theta energy: -28.405 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: 1, replica: 4 ===================================== Write number: 161 Temperature: 0.900000 Total energy: -475.272517 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -475.272517 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -476.681736 (E_RNA) where: Base-Base interactions energy: -324.557 where: short stacking energy: -143.633 Base-Backbone interact. energy: -0.790 local terms energy: -151.334252 where: bonds (distance) C4'-P energy: -30.190 bonds (distance) P-C4' energy: -28.439 flat angles C4'-P-C4' energy: -30.579 flat angles P-C4'-P energy: -18.534 tors. eta vs tors. theta energy: -43.592 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: 2, replica: 9 ===================================== Write number: 161 Temperature: 0.950000 Total energy: -470.777111 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -470.777111 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -472.511470 (E_RNA) where: Base-Base interactions energy: -326.408 where: short stacking energy: -140.978 Base-Backbone interact. energy: -0.698 local terms energy: -145.406019 where: bonds (distance) C4'-P energy: -27.267 bonds (distance) P-C4' energy: -28.741 flat angles C4'-P-C4' energy: -30.847 flat angles P-C4'-P energy: -18.843 tors. eta vs tors. theta energy: -39.708 Dist. restrs. and SS energy: 1.734 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 161 Temperature: 1.000000 Total energy: -459.813963 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -459.813963 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -460.017942 (E_RNA) where: Base-Base interactions energy: -315.873 where: short stacking energy: -129.676 Base-Backbone interact. energy: -0.135 local terms energy: -144.010115 where: bonds (distance) C4'-P energy: -26.299 bonds (distance) P-C4' energy: -27.240 flat angles C4'-P-C4' energy: -32.735 flat angles P-C4'-P energy: -21.678 tors. eta vs tors. theta energy: -36.058 Dist. restrs. and SS energy: 0.204 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 161 Temperature: 1.050000 Total energy: -447.327661 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -447.327661 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -448.397204 (E_RNA) where: Base-Base interactions energy: -304.305 where: short stacking energy: -129.451 Base-Backbone interact. energy: -1.078 local terms energy: -143.013710 where: bonds (distance) C4'-P energy: -24.005 bonds (distance) P-C4' energy: -30.040 flat angles C4'-P-C4' energy: -27.987 flat angles P-C4'-P energy: -22.393 tors. eta vs tors. theta energy: -38.589 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: 5, replica: 7 ===================================== Write number: 161 Temperature: 1.100000 Total energy: -464.176881 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -464.176881 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -466.041548 (E_RNA) where: Base-Base interactions energy: -318.771 where: short stacking energy: -151.069 Base-Backbone interact. energy: -0.002 local terms energy: -147.268657 where: bonds (distance) C4'-P energy: -24.291 bonds (distance) P-C4' energy: -26.733 flat angles C4'-P-C4' energy: -31.433 flat angles P-C4'-P energy: -20.311 tors. eta vs tors. theta energy: -44.500 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: 6, replica: 5 ===================================== Write number: 161 Temperature: 1.150000 Total energy: -447.691060 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -447.691060 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -449.151259 (E_RNA) where: Base-Base interactions energy: -313.001 where: short stacking energy: -142.044 Base-Backbone interact. energy: -0.006 local terms energy: -136.144405 where: bonds (distance) C4'-P energy: -19.811 bonds (distance) P-C4' energy: -19.621 flat angles C4'-P-C4' energy: -27.472 flat angles P-C4'-P energy: -21.270 tors. eta vs tors. theta energy: -47.971 Dist. restrs. and SS energy: 1.460 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 161 Temperature: 1.200000 Total energy: -380.809098 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -380.809098 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -381.188148 (E_RNA) where: Base-Base interactions energy: -253.391 where: short stacking energy: -119.885 Base-Backbone interact. energy: 0.035 local terms energy: -127.831466 where: bonds (distance) C4'-P energy: -18.799 bonds (distance) P-C4' energy: -29.495 flat angles C4'-P-C4' energy: -24.837 flat angles P-C4'-P energy: -20.370 tors. eta vs tors. theta energy: -34.330 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: -396.226753 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -396.226753 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -396.588037 (E_RNA) where: Base-Base interactions energy: -272.343 where: short stacking energy: -126.205 Base-Backbone interact. energy: -0.023 local terms energy: -124.222372 where: bonds (distance) C4'-P energy: -21.450 bonds (distance) P-C4' energy: -21.057 flat angles C4'-P-C4' energy: -28.746 flat angles P-C4'-P energy: -15.719 tors. eta vs tors. theta energy: -37.251 Dist. restrs. and SS energy: 0.361 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 161 Temperature: 1.300000 Total energy: -358.863612 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -358.863612 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -360.201194 (E_RNA) where: Base-Base interactions energy: -231.010 where: short stacking energy: -102.243 Base-Backbone interact. energy: -0.110 local terms energy: -129.080794 where: bonds (distance) C4'-P energy: -22.021 bonds (distance) P-C4' energy: -25.019 flat angles C4'-P-C4' energy: -29.287 flat angles P-C4'-P energy: -18.723 tors. eta vs tors. theta energy: -34.030 Dist. restrs. and SS energy: 1.338 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 161 Temperature: 1.350000 Total energy: -329.711725 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -329.711725 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -329.964573 (E_RNA) where: Base-Base interactions energy: -214.949 where: short stacking energy: -96.297 Base-Backbone interact. energy: -0.445 local terms energy: -114.570520 where: bonds (distance) C4'-P energy: -21.676 bonds (distance) P-C4' energy: -24.014 flat angles C4'-P-C4' energy: -24.884 flat angles P-C4'-P energy: -17.734 tors. eta vs tors. theta energy: -26.263 Dist. restrs. and SS energy: 0.253 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 162 Temperature: 0.900000 Total energy: -485.229329 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.229329 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.705799 (E_RNA) where: Base-Base interactions energy: -336.777 where: short stacking energy: -141.801 Base-Backbone interact. energy: -0.413 local terms energy: -150.515995 where: bonds (distance) C4'-P energy: -27.524 bonds (distance) P-C4' energy: -27.792 flat angles C4'-P-C4' energy: -26.773 flat angles P-C4'-P energy: -27.626 tors. eta vs tors. theta energy: -40.801 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: 2, replica: 4 ===================================== Write number: 162 Temperature: 0.950000 Total energy: -458.865985 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -458.865985 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -460.759731 (E_RNA) where: Base-Base interactions energy: -318.521 where: short stacking energy: -143.960 Base-Backbone interact. energy: -0.397 local terms energy: -141.842106 where: bonds (distance) C4'-P energy: -21.530 bonds (distance) P-C4' energy: -24.458 flat angles C4'-P-C4' energy: -30.789 flat angles P-C4'-P energy: -17.647 tors. eta vs tors. theta energy: -47.418 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: 3, replica: 3 ===================================== Write number: 162 Temperature: 1.000000 Total energy: -458.889502 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -458.889502 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -460.641516 (E_RNA) where: Base-Base interactions energy: -318.875 where: short stacking energy: -133.757 Base-Backbone interact. energy: 0.835 local terms energy: -142.601453 where: bonds (distance) C4'-P energy: -21.082 bonds (distance) P-C4' energy: -28.958 flat angles C4'-P-C4' energy: -29.988 flat angles P-C4'-P energy: -23.869 tors. eta vs tors. theta energy: -38.705 Dist. restrs. and SS energy: 1.752 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 162 Temperature: 1.050000 Total energy: -456.255857 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -456.255857 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -456.349448 (E_RNA) where: Base-Base interactions energy: -319.776 where: short stacking energy: -136.128 Base-Backbone interact. energy: -0.052 local terms energy: -136.520519 where: bonds (distance) C4'-P energy: -26.458 bonds (distance) P-C4' energy: -27.047 flat angles C4'-P-C4' energy: -25.367 flat angles P-C4'-P energy: -22.042 tors. eta vs tors. theta energy: -35.606 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: 7 ===================================== Write number: 162 Temperature: 1.100000 Total energy: -442.564982 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -442.564982 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -442.697177 (E_RNA) where: Base-Base interactions energy: -309.898 where: short stacking energy: -121.663 Base-Backbone interact. energy: -0.712 local terms energy: -132.086711 where: bonds (distance) C4'-P energy: -30.345 bonds (distance) P-C4' energy: -16.951 flat angles C4'-P-C4' energy: -23.921 flat angles P-C4'-P energy: -23.763 tors. eta vs tors. theta energy: -37.108 Dist. restrs. and SS energy: 0.132 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 162 Temperature: 1.150000 Total energy: -415.276761 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -415.276761 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -415.449114 (E_RNA) where: Base-Base interactions energy: -279.912 where: short stacking energy: -123.652 Base-Backbone interact. energy: -0.479 local terms energy: -135.058254 where: bonds (distance) C4'-P energy: -21.916 bonds (distance) P-C4' energy: -24.488 flat angles C4'-P-C4' energy: -29.240 flat angles P-C4'-P energy: -18.738 tors. eta vs tors. theta energy: -40.675 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: 7, replica: 6 ===================================== Write number: 162 Temperature: 1.200000 Total energy: -359.933041 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -359.933041 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -360.563509 (E_RNA) where: Base-Base interactions energy: -240.787 where: short stacking energy: -110.813 Base-Backbone interact. energy: -0.140 local terms energy: -119.636175 where: bonds (distance) C4'-P energy: -25.843 bonds (distance) P-C4' energy: -24.556 flat angles C4'-P-C4' energy: -20.705 flat angles P-C4'-P energy: -17.755 tors. eta vs tors. theta energy: -30.776 Dist. restrs. and SS energy: 0.630 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 162 Temperature: 1.250000 Total energy: -365.598492 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -365.598492 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -366.007434 (E_RNA) where: Base-Base interactions energy: -234.631 where: short stacking energy: -109.369 Base-Backbone interact. energy: 0.060 local terms energy: -131.436484 where: bonds (distance) C4'-P energy: -23.167 bonds (distance) P-C4' energy: -28.069 flat angles C4'-P-C4' energy: -29.641 flat angles P-C4'-P energy: -17.146 tors. eta vs tors. theta energy: -33.413 Dist. restrs. and SS energy: 0.409 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 162 Temperature: 1.300000 Total energy: -348.194063 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -348.194063 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -348.310722 (E_RNA) where: Base-Base interactions energy: -240.856 where: short stacking energy: -101.603 Base-Backbone interact. energy: -0.693 local terms energy: -106.761974 where: bonds (distance) C4'-P energy: -17.796 bonds (distance) P-C4' energy: -30.658 flat angles C4'-P-C4' energy: -21.150 flat angles P-C4'-P energy: -9.935 tors. eta vs tors. theta energy: -27.224 Dist. restrs. and SS energy: 0.117 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 162 Temperature: 1.350000 Total energy: -352.469715 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -352.469715 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -353.592439 (E_RNA) where: Base-Base interactions energy: -241.469 where: short stacking energy: -111.305 Base-Backbone interact. energy: -0.499 local terms energy: -111.624562 where: bonds (distance) C4'-P energy: -25.020 bonds (distance) P-C4' energy: -28.933 flat angles C4'-P-C4' energy: -14.602 flat angles P-C4'-P energy: -11.750 tors. eta vs tors. theta energy: -31.320 Dist. restrs. and SS energy: 1.123 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 163 Temperature: 0.900000 Total energy: -473.094182 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -473.094182 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -473.963119 (E_RNA) where: Base-Base interactions energy: -329.131 where: short stacking energy: -140.006 Base-Backbone interact. energy: -0.268 local terms energy: -144.564091 where: bonds (distance) C4'-P energy: -29.943 bonds (distance) P-C4' energy: -24.074 flat angles C4'-P-C4' energy: -27.823 flat angles P-C4'-P energy: -20.056 tors. eta vs tors. theta energy: -42.668 Dist. restrs. and SS energy: 0.869 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 163 Temperature: 0.950000 Total energy: -456.815532 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -456.815532 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -456.858185 (E_RNA) where: Base-Base interactions energy: -317.297 where: short stacking energy: -140.054 Base-Backbone interact. energy: -0.276 local terms energy: -139.285050 where: bonds (distance) C4'-P energy: -23.683 bonds (distance) P-C4' energy: -26.257 flat angles C4'-P-C4' energy: -29.135 flat angles P-C4'-P energy: -20.404 tors. eta vs tors. theta energy: -39.806 Dist. restrs. and SS energy: 0.043 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 163 Temperature: 1.000000 Total energy: -461.856199 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -461.856199 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -463.761983 (E_RNA) where: Base-Base interactions energy: -319.461 where: short stacking energy: -156.435 Base-Backbone interact. energy: -0.224 local terms energy: -144.077042 where: bonds (distance) C4'-P energy: -25.289 bonds (distance) P-C4' energy: -26.778 flat angles C4'-P-C4' energy: -24.922 flat angles P-C4'-P energy: -20.514 tors. eta vs tors. theta energy: -46.574 Dist. restrs. and SS energy: 1.906 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 163 Temperature: 1.050000 Total energy: -446.450570 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -446.450570 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -446.513297 (E_RNA) where: Base-Base interactions energy: -318.423 where: short stacking energy: -137.484 Base-Backbone interact. energy: -0.406 local terms energy: -127.683692 where: bonds (distance) C4'-P energy: -20.213 bonds (distance) P-C4' energy: -24.020 flat angles C4'-P-C4' energy: -28.777 flat angles P-C4'-P energy: -19.772 tors. eta vs tors. theta energy: -34.902 Dist. restrs. and SS energy: 0.063 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 163 Temperature: 1.100000 Total energy: -439.323037 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -439.323037 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -439.519286 (E_RNA) where: Base-Base interactions energy: -305.526 where: short stacking energy: -130.050 Base-Backbone interact. energy: -1.398 local terms energy: -132.594853 where: bonds (distance) C4'-P energy: -21.362 bonds (distance) P-C4' energy: -26.471 flat angles C4'-P-C4' energy: -30.667 flat angles P-C4'-P energy: -19.169 tors. eta vs tors. theta energy: -34.925 Dist. restrs. and SS energy: 0.196 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 163 Temperature: 1.150000 Total energy: -433.696889 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -433.696889 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -433.883580 (E_RNA) where: Base-Base interactions energy: -295.192 where: short stacking energy: -139.257 Base-Backbone interact. energy: -0.203 local terms energy: -138.488537 where: bonds (distance) C4'-P energy: -23.795 bonds (distance) P-C4' energy: -19.920 flat angles C4'-P-C4' energy: -29.493 flat angles P-C4'-P energy: -22.903 tors. eta vs tors. theta energy: -42.378 Dist. restrs. and SS energy: 0.187 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 163 Temperature: 1.200000 Total energy: -357.930448 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -357.930448 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -358.323490 (E_RNA) where: Base-Base interactions energy: -232.423 where: short stacking energy: -107.469 Base-Backbone interact. energy: -0.030 local terms energy: -125.870334 where: bonds (distance) C4'-P energy: -20.007 bonds (distance) P-C4' energy: -31.377 flat angles C4'-P-C4' energy: -30.111 flat angles P-C4'-P energy: -14.278 tors. eta vs tors. theta energy: -30.097 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: 8 ===================================== Write number: 163 Temperature: 1.250000 Total energy: -403.705787 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -403.705787 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -405.917392 (E_RNA) where: Base-Base interactions energy: -274.322 where: short stacking energy: -129.250 Base-Backbone interact. energy: 0.298 local terms energy: -131.892743 where: bonds (distance) C4'-P energy: -25.892 bonds (distance) P-C4' energy: -20.693 flat angles C4'-P-C4' energy: -23.328 flat angles P-C4'-P energy: -19.005 tors. eta vs tors. theta energy: -42.975 Dist. restrs. and SS energy: 2.212 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 163 Temperature: 1.300000 Total energy: -362.281868 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -362.281868 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -363.220256 (E_RNA) where: Base-Base interactions energy: -235.930 where: short stacking energy: -96.842 Base-Backbone interact. energy: -0.249 local terms energy: -127.040990 where: bonds (distance) C4'-P energy: -23.553 bonds (distance) P-C4' energy: -33.330 flat angles C4'-P-C4' energy: -23.175 flat angles P-C4'-P energy: -18.208 tors. eta vs tors. theta energy: -28.775 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: 1 ===================================== Write number: 163 Temperature: 1.350000 Total energy: -380.772690 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -380.772690 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -381.059151 (E_RNA) where: Base-Base interactions energy: -250.500 where: short stacking energy: -115.305 Base-Backbone interact. energy: -0.023 local terms energy: -130.535957 where: bonds (distance) C4'-P energy: -24.693 bonds (distance) P-C4' energy: -29.247 flat angles C4'-P-C4' energy: -20.953 flat angles P-C4'-P energy: -16.719 tors. eta vs tors. theta energy: -38.925 Dist. restrs. and SS energy: 0.286 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 164 Temperature: 0.900000 Total energy: -466.974384 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -466.974384 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -467.026811 (E_RNA) where: Base-Base interactions energy: -318.698 where: short stacking energy: -133.609 Base-Backbone interact. energy: -0.296 local terms energy: -148.032482 where: bonds (distance) C4'-P energy: -26.167 bonds (distance) P-C4' energy: -29.319 flat angles C4'-P-C4' energy: -25.931 flat angles P-C4'-P energy: -23.614 tors. eta vs tors. theta energy: -43.001 Dist. restrs. and SS energy: 0.052 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 164 Temperature: 0.950000 Total energy: -466.778348 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -466.778348 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -468.194996 (E_RNA) where: Base-Base interactions energy: -322.015 where: short stacking energy: -133.077 Base-Backbone interact. energy: -0.521 local terms energy: -145.658929 where: bonds (distance) C4'-P energy: -27.293 bonds (distance) P-C4' energy: -25.992 flat angles C4'-P-C4' energy: -31.057 flat angles P-C4'-P energy: -23.394 tors. eta vs tors. theta energy: -37.923 Dist. restrs. and SS energy: 1.417 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 164 Temperature: 1.000000 Total energy: -451.094701 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -451.094701 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -451.292516 (E_RNA) where: Base-Base interactions energy: -302.158 where: short stacking energy: -140.801 Base-Backbone interact. energy: -0.001 local terms energy: -149.132827 where: bonds (distance) C4'-P energy: -25.375 bonds (distance) P-C4' energy: -28.072 flat angles C4'-P-C4' energy: -28.818 flat angles P-C4'-P energy: -22.891 tors. eta vs tors. theta energy: -43.976 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: 2 ===================================== Write number: 164 Temperature: 1.050000 Total energy: -459.791700 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -459.791700 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -460.079701 (E_RNA) where: Base-Base interactions energy: -314.177 where: short stacking energy: -137.046 Base-Backbone interact. energy: -0.298 local terms energy: -145.605463 where: bonds (distance) C4'-P energy: -27.653 bonds (distance) P-C4' energy: -27.359 flat angles C4'-P-C4' energy: -26.684 flat angles P-C4'-P energy: -25.532 tors. eta vs tors. theta energy: -38.378 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: 5 ===================================== Write number: 164 Temperature: 1.100000 Total energy: -421.347505 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -421.347505 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -421.714137 (E_RNA) where: Base-Base interactions energy: -286.092 where: short stacking energy: -132.447 Base-Backbone interact. energy: -1.246 local terms energy: -134.376013 where: bonds (distance) C4'-P energy: -20.876 bonds (distance) P-C4' energy: -25.352 flat angles C4'-P-C4' energy: -33.091 flat angles P-C4'-P energy: -14.062 tors. eta vs tors. theta energy: -40.995 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: 7 ===================================== Write number: 164 Temperature: 1.150000 Total energy: -423.910803 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -423.910803 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -424.209232 (E_RNA) where: Base-Base interactions energy: -286.135 where: short stacking energy: -124.880 Base-Backbone interact. energy: 0.089 local terms energy: -138.164101 where: bonds (distance) C4'-P energy: -24.279 bonds (distance) P-C4' energy: -24.639 flat angles C4'-P-C4' energy: -28.831 flat angles P-C4'-P energy: -21.001 tors. eta vs tors. theta energy: -39.415 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: 8 ===================================== Write number: 164 Temperature: 1.200000 Total energy: -416.806619 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -416.806619 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -418.308813 (E_RNA) where: Base-Base interactions energy: -288.834 where: short stacking energy: -127.683 Base-Backbone interact. energy: -0.124 local terms energy: -129.350709 where: bonds (distance) C4'-P energy: -23.923 bonds (distance) P-C4' energy: -25.912 flat angles C4'-P-C4' energy: -27.522 flat angles P-C4'-P energy: -14.106 tors. eta vs tors. theta energy: -37.888 Dist. restrs. and SS energy: 1.502 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 164 Temperature: 1.250000 Total energy: -363.074840 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -363.074840 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -363.304101 (E_RNA) where: Base-Base interactions energy: -252.420 where: short stacking energy: -115.041 Base-Backbone interact. energy: -0.466 local terms energy: -110.418135 where: bonds (distance) C4'-P energy: -22.116 bonds (distance) P-C4' energy: -23.007 flat angles C4'-P-C4' energy: -20.529 flat angles P-C4'-P energy: -12.703 tors. eta vs tors. theta energy: -32.063 Dist. restrs. and SS energy: 0.229 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 164 Temperature: 1.300000 Total energy: -344.597482 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -344.597482 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -344.974229 (E_RNA) where: Base-Base interactions energy: -227.949 where: short stacking energy: -97.892 Base-Backbone interact. energy: -0.238 local terms energy: -116.787043 where: bonds (distance) C4'-P energy: -23.861 bonds (distance) P-C4' energy: -27.192 flat angles C4'-P-C4' energy: -25.608 flat angles P-C4'-P energy: -16.527 tors. eta vs tors. theta energy: -23.599 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: 1 ===================================== Write number: 164 Temperature: 1.350000 Total energy: -364.796576 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -364.796576 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -365.110313 (E_RNA) where: Base-Base interactions energy: -233.320 where: short stacking energy: -99.116 Base-Backbone interact. energy: -0.936 local terms energy: -130.853959 where: bonds (distance) C4'-P energy: -24.070 bonds (distance) P-C4' energy: -26.907 flat angles C4'-P-C4' energy: -28.595 flat angles P-C4'-P energy: -21.445 tors. eta vs tors. theta energy: -29.837 Dist. restrs. and SS energy: 0.314 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 165 Temperature: 0.900000 Total energy: -477.610868 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.610868 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.711770 (E_RNA) where: Base-Base interactions energy: -323.069 where: short stacking energy: -140.033 Base-Backbone interact. energy: 0.089 local terms energy: -154.731693 where: bonds (distance) C4'-P energy: -27.135 bonds (distance) P-C4' energy: -29.299 flat angles C4'-P-C4' energy: -34.338 flat angles P-C4'-P energy: -21.098 tors. eta vs tors. theta energy: -42.861 Dist. restrs. and SS energy: 0.101 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 165 Temperature: 0.950000 Total energy: -463.949272 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -463.949272 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -464.248593 (E_RNA) where: Base-Base interactions energy: -311.467 where: short stacking energy: -151.697 Base-Backbone interact. energy: -0.882 local terms energy: -151.898896 where: bonds (distance) C4'-P energy: -33.110 bonds (distance) P-C4' energy: -25.344 flat angles C4'-P-C4' energy: -27.459 flat angles P-C4'-P energy: -22.167 tors. eta vs tors. theta energy: -43.818 Dist. restrs. and SS energy: 0.299 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 165 Temperature: 1.000000 Total energy: -460.450186 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -460.450186 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -460.706379 (E_RNA) where: Base-Base interactions energy: -318.178 where: short stacking energy: -135.604 Base-Backbone interact. energy: -0.094 local terms energy: -142.433993 where: bonds (distance) C4'-P energy: -28.505 bonds (distance) P-C4' energy: -23.367 flat angles C4'-P-C4' energy: -30.482 flat angles P-C4'-P energy: -19.482 tors. eta vs tors. theta energy: -40.598 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: 2 ===================================== Write number: 165 Temperature: 1.050000 Total energy: -447.033099 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -447.033099 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -447.210101 (E_RNA) where: Base-Base interactions energy: -303.983 where: short stacking energy: -121.099 Base-Backbone interact. energy: -1.005 local terms energy: -142.222900 where: bonds (distance) C4'-P energy: -25.330 bonds (distance) P-C4' energy: -29.242 flat angles C4'-P-C4' energy: -28.469 flat angles P-C4'-P energy: -20.737 tors. eta vs tors. theta energy: -38.444 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: 165 Temperature: 1.100000 Total energy: -407.814263 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -407.814263 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -410.782465 (E_RNA) where: Base-Base interactions energy: -278.413 where: short stacking energy: -123.316 Base-Backbone interact. energy: -0.010 local terms energy: -132.359725 where: bonds (distance) C4'-P energy: -29.410 bonds (distance) P-C4' energy: -17.640 flat angles C4'-P-C4' energy: -25.314 flat angles P-C4'-P energy: -18.729 tors. eta vs tors. theta energy: -41.267 Dist. restrs. and SS energy: 2.968 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 165 Temperature: 1.150000 Total energy: -419.186753 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -419.186753 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -422.082579 (E_RNA) where: Base-Base interactions energy: -279.215 where: short stacking energy: -126.793 Base-Backbone interact. energy: -0.123 local terms energy: -142.744634 where: bonds (distance) C4'-P energy: -24.043 bonds (distance) P-C4' energy: -26.612 flat angles C4'-P-C4' energy: -31.947 flat angles P-C4'-P energy: -16.449 tors. eta vs tors. theta energy: -43.694 Dist. restrs. and SS energy: 2.896 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 165 Temperature: 1.200000 Total energy: -420.684990 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -420.684990 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -421.078136 (E_RNA) where: Base-Base interactions energy: -290.516 where: short stacking energy: -118.061 Base-Backbone interact. energy: -0.151 local terms energy: -130.410946 where: bonds (distance) C4'-P energy: -18.595 bonds (distance) P-C4' energy: -22.466 flat angles C4'-P-C4' energy: -29.035 flat angles P-C4'-P energy: -20.856 tors. eta vs tors. theta energy: -39.459 Dist. restrs. and SS energy: 0.393 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 165 Temperature: 1.250000 Total energy: -377.650708 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -377.650708 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -377.776376 (E_RNA) where: Base-Base interactions energy: -262.992 where: short stacking energy: -122.050 Base-Backbone interact. energy: -0.147 local terms energy: -114.637098 where: bonds (distance) C4'-P energy: -23.036 bonds (distance) P-C4' energy: -21.792 flat angles C4'-P-C4' energy: -19.223 flat angles P-C4'-P energy: -15.356 tors. eta vs tors. theta energy: -35.230 Dist. restrs. and SS energy: 0.126 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 165 Temperature: 1.300000 Total energy: -357.127057 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -357.127057 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -357.808784 (E_RNA) where: Base-Base interactions energy: -226.799 where: short stacking energy: -113.138 Base-Backbone interact. energy: -0.718 local terms energy: -130.291339 where: bonds (distance) C4'-P energy: -27.820 bonds (distance) P-C4' energy: -22.197 flat angles C4'-P-C4' energy: -29.400 flat angles P-C4'-P energy: -17.054 tors. eta vs tors. theta energy: -33.821 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: 10, replica: 1 ===================================== Write number: 165 Temperature: 1.350000 Total energy: -348.491676 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -348.491676 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -348.862681 (E_RNA) where: Base-Base interactions energy: -238.363 where: short stacking energy: -115.171 Base-Backbone interact. energy: -0.013 local terms energy: -110.487086 where: bonds (distance) C4'-P energy: -15.088 bonds (distance) P-C4' energy: -23.280 flat angles C4'-P-C4' energy: -24.490 flat angles P-C4'-P energy: -13.636 tors. eta vs tors. theta energy: -33.993 Dist. restrs. and SS energy: 0.371 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 166 Temperature: 0.900000 Total energy: -486.615665 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.615665 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.690662 (E_RNA) where: Base-Base interactions energy: -328.469 where: short stacking energy: -141.919 Base-Backbone interact. energy: -0.682 local terms energy: -157.539828 where: bonds (distance) C4'-P energy: -28.371 bonds (distance) P-C4' energy: -25.641 flat angles C4'-P-C4' energy: -34.083 flat angles P-C4'-P energy: -24.916 tors. eta vs tors. theta energy: -44.529 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: 4 ===================================== Write number: 166 Temperature: 0.950000 Total energy: -453.837268 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -453.837268 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -453.967035 (E_RNA) where: Base-Base interactions energy: -318.143 where: short stacking energy: -138.629 Base-Backbone interact. energy: -0.639 local terms energy: -135.185007 where: bonds (distance) C4'-P energy: -25.122 bonds (distance) P-C4' energy: -28.226 flat angles C4'-P-C4' energy: -26.168 flat angles P-C4'-P energy: -16.833 tors. eta vs tors. theta energy: -38.837 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: 2 ===================================== Write number: 166 Temperature: 1.000000 Total energy: -453.768418 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -453.768418 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -455.590832 (E_RNA) where: Base-Base interactions energy: -325.312 where: short stacking energy: -134.973 Base-Backbone interact. energy: -0.113 local terms energy: -130.165783 where: bonds (distance) C4'-P energy: -26.680 bonds (distance) P-C4' energy: -22.862 flat angles C4'-P-C4' energy: -24.706 flat angles P-C4'-P energy: -15.308 tors. eta vs tors. theta energy: -40.610 Dist. restrs. and SS energy: 1.822 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 166 Temperature: 1.050000 Total energy: -459.799372 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -459.799372 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -459.862564 (E_RNA) where: Base-Base interactions energy: -314.994 where: short stacking energy: -141.756 Base-Backbone interact. energy: 1.435 local terms energy: -146.303968 where: bonds (distance) C4'-P energy: -28.708 bonds (distance) P-C4' energy: -27.108 flat angles C4'-P-C4' energy: -29.973 flat angles P-C4'-P energy: -19.221 tors. eta vs tors. theta energy: -41.294 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: 8 ===================================== Write number: 166 Temperature: 1.100000 Total energy: -417.498754 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -417.498754 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -417.824677 (E_RNA) where: Base-Base interactions energy: -292.314 where: short stacking energy: -124.724 Base-Backbone interact. energy: -1.101 local terms energy: -124.410041 where: bonds (distance) C4'-P energy: -16.694 bonds (distance) P-C4' energy: -21.735 flat angles C4'-P-C4' energy: -28.774 flat angles P-C4'-P energy: -21.580 tors. eta vs tors. theta energy: -35.627 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: 5 ===================================== Write number: 166 Temperature: 1.150000 Total energy: -418.280029 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -418.280029 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -420.036331 (E_RNA) where: Base-Base interactions energy: -297.950 where: short stacking energy: -137.655 Base-Backbone interact. energy: -1.219 local terms energy: -120.867406 where: bonds (distance) C4'-P energy: -17.352 bonds (distance) P-C4' energy: -21.488 flat angles C4'-P-C4' energy: -28.631 flat angles P-C4'-P energy: -13.822 tors. eta vs tors. theta energy: -39.574 Dist. restrs. and SS energy: 1.756 (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: 10 ===================================== Write number: 166 Temperature: 1.200000 Total energy: -417.234287 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -417.234287 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -419.709722 (E_RNA) where: Base-Base interactions energy: -290.428 where: short stacking energy: -119.181 Base-Backbone interact. energy: -0.050 local terms energy: -129.231482 where: bonds (distance) C4'-P energy: -21.105 bonds (distance) P-C4' energy: -24.235 flat angles C4'-P-C4' energy: -27.592 flat angles P-C4'-P energy: -21.328 tors. eta vs tors. theta energy: -34.971 Dist. restrs. and SS energy: 2.475 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 166 Temperature: 1.250000 Total energy: -410.819458 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -410.819458 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -412.223238 (E_RNA) where: Base-Base interactions energy: -283.488 where: short stacking energy: -128.166 Base-Backbone interact. energy: -0.408 local terms energy: -128.327866 where: bonds (distance) C4'-P energy: -18.376 bonds (distance) P-C4' energy: -25.842 flat angles C4'-P-C4' energy: -23.896 flat angles P-C4'-P energy: -20.719 tors. eta vs tors. theta energy: -39.495 Dist. restrs. and SS energy: 1.404 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 166 Temperature: 1.300000 Total energy: -364.645622 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -364.645622 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -367.159391 (E_RNA) where: Base-Base interactions energy: -247.175 where: short stacking energy: -117.627 Base-Backbone interact. energy: -0.133 local terms energy: -119.852080 where: bonds (distance) C4'-P energy: -17.394 bonds (distance) P-C4' energy: -24.878 flat angles C4'-P-C4' energy: -26.404 flat angles P-C4'-P energy: -13.190 tors. eta vs tors. theta energy: -37.986 Dist. restrs. and SS energy: 2.514 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 166 Temperature: 1.350000 Total energy: -345.007332 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -345.007332 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -345.210507 (E_RNA) where: Base-Base interactions energy: -226.768 where: short stacking energy: -96.404 Base-Backbone interact. energy: -0.712 local terms energy: -117.730452 where: bonds (distance) C4'-P energy: -21.641 bonds (distance) P-C4' energy: -22.235 flat angles C4'-P-C4' energy: -27.690 flat angles P-C4'-P energy: -18.851 tors. eta vs tors. theta energy: -27.314 Dist. restrs. and SS energy: 0.203 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 167 Temperature: 0.900000 Total energy: -471.226309 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -471.226309 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -471.253285 (E_RNA) where: Base-Base interactions energy: -327.685 where: short stacking energy: -147.331 Base-Backbone interact. energy: -1.092 local terms energy: -142.476980 where: bonds (distance) C4'-P energy: -23.877 bonds (distance) P-C4' energy: -26.186 flat angles C4'-P-C4' energy: -28.619 flat angles P-C4'-P energy: -20.794 tors. eta vs tors. theta energy: -43.000 Dist. restrs. and SS energy: 0.027 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 167 Temperature: 0.950000 Total energy: -464.175326 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -464.175326 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -464.565967 (E_RNA) where: Base-Base interactions energy: -320.454 where: short stacking energy: -136.977 Base-Backbone interact. energy: -0.809 local terms energy: -143.302782 where: bonds (distance) C4'-P energy: -28.453 bonds (distance) P-C4' energy: -28.614 flat angles C4'-P-C4' energy: -28.566 flat angles P-C4'-P energy: -17.358 tors. eta vs tors. theta energy: -40.312 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: 2 ===================================== Write number: 167 Temperature: 1.000000 Total energy: -455.307189 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -455.307189 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -456.644392 (E_RNA) where: Base-Base interactions energy: -314.839 where: short stacking energy: -138.640 Base-Backbone interact. energy: -0.217 local terms energy: -141.588894 where: bonds (distance) C4'-P energy: -25.488 bonds (distance) P-C4' energy: -25.329 flat angles C4'-P-C4' energy: -28.819 flat angles P-C4'-P energy: -18.590 tors. eta vs tors. theta energy: -43.363 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: 4, replica: 9 ===================================== Write number: 167 Temperature: 1.050000 Total energy: -450.695518 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -450.695518 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -450.732023 (E_RNA) where: Base-Base interactions energy: -315.773 where: short stacking energy: -140.130 Base-Backbone interact. energy: -0.068 local terms energy: -134.891533 where: bonds (distance) C4'-P energy: -20.026 bonds (distance) P-C4' energy: -24.699 flat angles C4'-P-C4' energy: -26.336 flat angles P-C4'-P energy: -21.495 tors. eta vs tors. theta energy: -42.335 Dist. restrs. and SS energy: 0.037 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 167 Temperature: 1.100000 Total energy: -425.441699 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -425.441699 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -426.926742 (E_RNA) where: Base-Base interactions energy: -291.879 where: short stacking energy: -136.631 Base-Backbone interact. energy: -0.019 local terms energy: -135.028387 where: bonds (distance) C4'-P energy: -23.396 bonds (distance) P-C4' energy: -26.492 flat angles C4'-P-C4' energy: -25.161 flat angles P-C4'-P energy: -17.008 tors. eta vs tors. theta energy: -42.971 Dist. restrs. and SS energy: 1.485 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 167 Temperature: 1.150000 Total energy: -379.323577 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -379.323577 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -379.634978 (E_RNA) where: Base-Base interactions energy: -255.891 where: short stacking energy: -116.797 Base-Backbone interact. energy: -0.268 local terms energy: -123.476477 where: bonds (distance) C4'-P energy: -22.323 bonds (distance) P-C4' energy: -24.028 flat angles C4'-P-C4' energy: -28.456 flat angles P-C4'-P energy: -14.602 tors. eta vs tors. theta energy: -34.068 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: 5 ===================================== Write number: 167 Temperature: 1.200000 Total energy: -422.720422 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -422.720422 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -424.226501 (E_RNA) where: Base-Base interactions energy: -295.275 where: short stacking energy: -112.859 Base-Backbone interact. energy: -0.557 local terms energy: -128.394136 where: bonds (distance) C4'-P energy: -22.692 bonds (distance) P-C4' energy: -24.822 flat angles C4'-P-C4' energy: -25.991 flat angles P-C4'-P energy: -21.882 tors. eta vs tors. theta energy: -33.008 Dist. restrs. and SS energy: 1.506 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 167 Temperature: 1.250000 Total energy: -418.001562 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -418.001562 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -418.359094 (E_RNA) where: Base-Base interactions energy: -290.374 where: short stacking energy: -138.035 Base-Backbone interact. energy: -0.103 local terms energy: -127.881959 where: bonds (distance) C4'-P energy: -19.166 bonds (distance) P-C4' energy: -23.781 flat angles C4'-P-C4' energy: -27.860 flat angles P-C4'-P energy: -19.509 tors. eta vs tors. theta energy: -37.565 Dist. restrs. and SS energy: 0.358 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 167 Temperature: 1.300000 Total energy: -360.959066 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -360.959066 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -361.251009 (E_RNA) where: Base-Base interactions energy: -249.366 where: short stacking energy: -115.734 Base-Backbone interact. energy: -0.113 local terms energy: -111.772889 where: bonds (distance) C4'-P energy: -21.510 bonds (distance) P-C4' energy: -17.796 flat angles C4'-P-C4' energy: -24.748 flat angles P-C4'-P energy: -17.653 tors. eta vs tors. theta energy: -30.066 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: 10, replica: 1 ===================================== Write number: 167 Temperature: 1.350000 Total energy: -360.095107 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -360.095107 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -361.163468 (E_RNA) where: Base-Base interactions energy: -249.226 where: short stacking energy: -105.469 Base-Backbone interact. energy: -0.163 local terms energy: -111.774182 where: bonds (distance) C4'-P energy: -22.411 bonds (distance) P-C4' energy: -21.306 flat angles C4'-P-C4' energy: -23.130 flat angles P-C4'-P energy: -19.987 tors. eta vs tors. theta energy: -24.940 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: 1, replica: 4 ===================================== Write number: 168 Temperature: 0.900000 Total energy: -463.301941 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -463.301941 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -463.507684 (E_RNA) where: Base-Base interactions energy: -314.995 where: short stacking energy: -141.682 Base-Backbone interact. energy: 0.049 local terms energy: -148.561385 where: bonds (distance) C4'-P energy: -26.337 bonds (distance) P-C4' energy: -27.773 flat angles C4'-P-C4' energy: -31.344 flat angles P-C4'-P energy: -23.684 tors. eta vs tors. theta energy: -39.424 Dist. restrs. and SS energy: 0.206 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 168 Temperature: 0.950000 Total energy: -470.680067 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -470.680067 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -470.805943 (E_RNA) where: Base-Base interactions energy: -329.919 where: short stacking energy: -143.935 Base-Backbone interact. energy: -0.028 local terms energy: -140.858926 where: bonds (distance) C4'-P energy: -26.476 bonds (distance) P-C4' energy: -22.753 flat angles C4'-P-C4' energy: -30.653 flat angles P-C4'-P energy: -22.872 tors. eta vs tors. theta energy: -38.105 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: 3, replica: 9 ===================================== Write number: 168 Temperature: 1.000000 Total energy: -460.774064 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -460.774064 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -460.991241 (E_RNA) where: Base-Base interactions energy: -315.041 where: short stacking energy: -141.179 Base-Backbone interact. energy: -0.966 local terms energy: -144.983459 where: bonds (distance) C4'-P energy: -29.158 bonds (distance) P-C4' energy: -26.189 flat angles C4'-P-C4' energy: -30.942 flat angles P-C4'-P energy: -18.392 tors. eta vs tors. theta energy: -40.302 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: 2 ===================================== Write number: 168 Temperature: 1.050000 Total energy: -440.298316 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -440.298316 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -440.637370 (E_RNA) where: Base-Base interactions energy: -292.188 where: short stacking energy: -135.287 Base-Backbone interact. energy: -0.269 local terms energy: -148.181013 where: bonds (distance) C4'-P energy: -24.689 bonds (distance) P-C4' energy: -29.832 flat angles C4'-P-C4' energy: -29.882 flat angles P-C4'-P energy: -21.406 tors. eta vs tors. theta energy: -42.372 Dist. restrs. and SS energy: 0.339 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 168 Temperature: 1.100000 Total energy: -430.171342 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -430.171342 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -431.186934 (E_RNA) where: Base-Base interactions energy: -294.997 where: short stacking energy: -128.843 Base-Backbone interact. energy: -0.019 local terms energy: -136.170687 where: bonds (distance) C4'-P energy: -27.708 bonds (distance) P-C4' energy: -24.870 flat angles C4'-P-C4' energy: -30.112 flat angles P-C4'-P energy: -14.187 tors. eta vs tors. theta energy: -39.294 Dist. restrs. and SS energy: 1.016 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 168 Temperature: 1.150000 Total energy: -401.572696 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -401.572696 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -401.793913 (E_RNA) where: Base-Base interactions energy: -276.147 where: short stacking energy: -126.276 Base-Backbone interact. energy: -0.012 local terms energy: -125.635142 where: bonds (distance) C4'-P energy: -27.900 bonds (distance) P-C4' energy: -19.522 flat angles C4'-P-C4' energy: -25.381 flat angles P-C4'-P energy: -18.381 tors. eta vs tors. theta energy: -34.451 Dist. restrs. and SS energy: 0.221 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 168 Temperature: 1.200000 Total energy: -395.849916 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -395.849916 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -397.720768 (E_RNA) where: Base-Base interactions energy: -269.837 where: short stacking energy: -122.232 Base-Backbone interact. energy: -1.892 local terms energy: -125.991870 where: bonds (distance) C4'-P energy: -11.674 bonds (distance) P-C4' energy: -30.189 flat angles C4'-P-C4' energy: -30.860 flat angles P-C4'-P energy: -18.042 tors. eta vs tors. theta energy: -35.227 Dist. restrs. and SS energy: 1.871 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 168 Temperature: 1.250000 Total energy: -374.788423 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -374.788423 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -374.945554 (E_RNA) where: Base-Base interactions energy: -259.713 where: short stacking energy: -121.718 Base-Backbone interact. energy: -1.101 local terms energy: -114.130775 where: bonds (distance) C4'-P energy: -14.860 bonds (distance) P-C4' energy: -19.390 flat angles C4'-P-C4' energy: -32.186 flat angles P-C4'-P energy: -13.574 tors. eta vs tors. theta energy: -34.121 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: 9, replica: 6 ===================================== Write number: 168 Temperature: 1.300000 Total energy: -367.215202 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -367.215202 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -367.318071 (E_RNA) where: Base-Base interactions energy: -252.098 where: short stacking energy: -107.669 Base-Backbone interact. energy: -0.224 local terms energy: -114.996307 where: bonds (distance) C4'-P energy: -29.821 bonds (distance) P-C4' energy: -21.703 flat angles C4'-P-C4' energy: -17.440 flat angles P-C4'-P energy: -17.617 tors. eta vs tors. theta energy: -28.415 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: 1 ===================================== Write number: 168 Temperature: 1.350000 Total energy: -369.035433 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -369.035433 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -369.224671 (E_RNA) where: Base-Base interactions energy: -246.922 where: short stacking energy: -115.794 Base-Backbone interact. energy: -0.563 local terms energy: -121.739349 where: bonds (distance) C4'-P energy: -25.537 bonds (distance) P-C4' energy: -21.878 flat angles C4'-P-C4' energy: -26.701 flat angles P-C4'-P energy: -11.396 tors. eta vs tors. theta energy: -36.228 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: 4 ===================================== Write number: 169 Temperature: 0.900000 Total energy: -461.350479 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -461.350479 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -461.500788 (E_RNA) where: Base-Base interactions energy: -317.051 where: short stacking energy: -135.952 Base-Backbone interact. energy: -0.999 local terms energy: -143.450706 where: bonds (distance) C4'-P energy: -24.768 bonds (distance) P-C4' energy: -28.265 flat angles C4'-P-C4' energy: -28.151 flat angles P-C4'-P energy: -24.344 tors. eta vs tors. theta energy: -37.922 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: 9 ===================================== Write number: 169 Temperature: 0.950000 Total energy: -473.319854 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -473.319854 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -473.475168 (E_RNA) where: Base-Base interactions energy: -321.249 where: short stacking energy: -141.638 Base-Backbone interact. energy: -1.155 local terms energy: -151.071657 where: bonds (distance) C4'-P energy: -30.178 bonds (distance) P-C4' energy: -26.663 flat angles C4'-P-C4' energy: -30.750 flat angles P-C4'-P energy: -21.185 tors. eta vs tors. theta energy: -42.296 Dist. restrs. and SS energy: 0.155 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 169 Temperature: 1.000000 Total energy: -464.877252 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -464.877252 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -465.070658 (E_RNA) where: Base-Base interactions energy: -325.520 where: short stacking energy: -138.516 Base-Backbone interact. energy: 0.254 local terms energy: -139.804638 where: bonds (distance) C4'-P energy: -25.947 bonds (distance) P-C4' energy: -26.360 flat angles C4'-P-C4' energy: -29.067 flat angles P-C4'-P energy: -19.503 tors. eta vs tors. theta energy: -38.927 Dist. restrs. and SS energy: 0.193 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 169 Temperature: 1.050000 Total energy: -439.665675 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -439.665675 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -440.167962 (E_RNA) where: Base-Base interactions energy: -290.304 where: short stacking energy: -139.390 Base-Backbone interact. energy: -0.312 local terms energy: -149.551689 where: bonds (distance) C4'-P energy: -27.715 bonds (distance) P-C4' energy: -25.235 flat angles C4'-P-C4' energy: -30.246 flat angles P-C4'-P energy: -23.042 tors. eta vs tors. theta energy: -43.314 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: 5, replica: 8 ===================================== Write number: 169 Temperature: 1.100000 Total energy: -426.429672 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -426.429672 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -429.224927 (E_RNA) where: Base-Base interactions energy: -293.047 where: short stacking energy: -131.621 Base-Backbone interact. energy: -0.076 local terms energy: -136.101799 where: bonds (distance) C4'-P energy: -18.375 bonds (distance) P-C4' energy: -26.379 flat angles C4'-P-C4' energy: -30.099 flat angles P-C4'-P energy: -22.046 tors. eta vs tors. theta energy: -39.203 Dist. restrs. and SS energy: 2.795 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 169 Temperature: 1.150000 Total energy: -400.627760 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -400.627760 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -401.215404 (E_RNA) where: Base-Base interactions energy: -281.356 where: short stacking energy: -136.519 Base-Backbone interact. energy: -0.440 local terms energy: -119.419646 where: bonds (distance) C4'-P energy: -20.707 bonds (distance) P-C4' energy: -19.824 flat angles C4'-P-C4' energy: -28.846 flat angles P-C4'-P energy: -15.407 tors. eta vs tors. theta energy: -34.635 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: 7, replica: 10 ===================================== Write number: 169 Temperature: 1.200000 Total energy: -377.379400 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -377.379400 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -377.812197 (E_RNA) where: Base-Base interactions energy: -252.141 where: short stacking energy: -113.712 Base-Backbone interact. energy: 0.498 local terms energy: -126.169056 where: bonds (distance) C4'-P energy: -26.698 bonds (distance) P-C4' energy: -21.713 flat angles C4'-P-C4' energy: -26.427 flat angles P-C4'-P energy: -13.804 tors. eta vs tors. theta energy: -37.527 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: 169 Temperature: 1.250000 Total energy: -373.267496 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -373.267496 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -373.529790 (E_RNA) where: Base-Base interactions energy: -254.883 where: short stacking energy: -117.881 Base-Backbone interact. energy: 6.724 local terms energy: -125.370807 where: bonds (distance) C4'-P energy: -25.294 bonds (distance) P-C4' energy: -14.663 flat angles C4'-P-C4' energy: -30.289 flat angles P-C4'-P energy: -19.962 tors. eta vs tors. theta energy: -35.162 Dist. restrs. and SS energy: 0.262 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 169 Temperature: 1.300000 Total energy: -347.145575 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -347.145575 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -348.962190 (E_RNA) where: Base-Base interactions energy: -242.144 where: short stacking energy: -107.456 Base-Backbone interact. energy: -0.061 local terms energy: -106.757650 where: bonds (distance) C4'-P energy: -20.528 bonds (distance) P-C4' energy: -23.257 flat angles C4'-P-C4' energy: -27.612 flat angles P-C4'-P energy: -8.254 tors. eta vs tors. theta energy: -27.106 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: 10, replica: 1 ===================================== Write number: 169 Temperature: 1.350000 Total energy: -351.682054 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -351.682054 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -351.767006 (E_RNA) where: Base-Base interactions energy: -241.051 where: short stacking energy: -107.335 Base-Backbone interact. energy: -0.104 local terms energy: -110.611716 where: bonds (distance) C4'-P energy: -14.963 bonds (distance) P-C4' energy: -23.842 flat angles C4'-P-C4' energy: -23.788 flat angles P-C4'-P energy: -11.762 tors. eta vs tors. theta energy: -36.256 Dist. restrs. and SS energy: 0.085 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 170 Temperature: 0.900000 Total energy: -480.660808 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.660808 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.766009 (E_RNA) where: Base-Base interactions energy: -327.731 where: short stacking energy: -146.197 Base-Backbone interact. energy: -0.841 local terms energy: -152.193925 where: bonds (distance) C4'-P energy: -29.342 bonds (distance) P-C4' energy: -25.783 flat angles C4'-P-C4' energy: -33.250 flat angles P-C4'-P energy: -22.797 tors. eta vs tors. theta energy: -41.023 Dist. restrs. and SS energy: 0.105 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 170 Temperature: 0.950000 Total energy: -446.801643 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -446.801643 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -446.976732 (E_RNA) where: Base-Base interactions energy: -303.031 where: short stacking energy: -144.610 Base-Backbone interact. energy: -0.086 local terms energy: -143.859554 where: bonds (distance) C4'-P energy: -27.695 bonds (distance) P-C4' energy: -27.354 flat angles C4'-P-C4' energy: -29.294 flat angles P-C4'-P energy: -18.306 tors. eta vs tors. theta energy: -41.212 Dist. restrs. and SS energy: 0.175 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 170 Temperature: 1.000000 Total energy: -459.131910 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -459.131910 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -459.290069 (E_RNA) where: Base-Base interactions energy: -312.417 where: short stacking energy: -137.846 Base-Backbone interact. energy: 0.762 local terms energy: -147.634647 where: bonds (distance) C4'-P energy: -23.763 bonds (distance) P-C4' energy: -30.364 flat angles C4'-P-C4' energy: -31.983 flat angles P-C4'-P energy: -22.637 tors. eta vs tors. theta energy: -38.888 Dist. restrs. and SS energy: 0.158 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 170 Temperature: 1.050000 Total energy: -438.787791 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -438.787791 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -438.965488 (E_RNA) where: Base-Base interactions energy: -299.963 where: short stacking energy: -133.926 Base-Backbone interact. energy: -0.997 local terms energy: -138.005320 where: bonds (distance) C4'-P energy: -28.722 bonds (distance) P-C4' energy: -22.014 flat angles C4'-P-C4' energy: -29.120 flat angles P-C4'-P energy: -15.906 tors. eta vs tors. theta energy: -42.243 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: 5 ===================================== Write number: 170 Temperature: 1.100000 Total energy: -433.096926 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -433.096926 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -433.530045 (E_RNA) where: Base-Base interactions energy: -290.716 where: short stacking energy: -139.955 Base-Backbone interact. energy: -0.343 local terms energy: -142.471311 where: bonds (distance) C4'-P energy: -21.041 bonds (distance) P-C4' energy: -28.600 flat angles C4'-P-C4' energy: -26.567 flat angles P-C4'-P energy: -22.657 tors. eta vs tors. theta energy: -43.606 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: 6, replica: 8 ===================================== Write number: 170 Temperature: 1.150000 Total energy: -433.059258 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -433.059258 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -435.761919 (E_RNA) where: Base-Base interactions energy: -292.540 where: short stacking energy: -127.287 Base-Backbone interact. energy: -0.069 local terms energy: -143.152609 where: bonds (distance) C4'-P energy: -21.096 bonds (distance) P-C4' energy: -23.249 flat angles C4'-P-C4' energy: -29.977 flat angles P-C4'-P energy: -22.979 tors. eta vs tors. theta energy: -45.852 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: 7, replica: 7 ===================================== Write number: 170 Temperature: 1.200000 Total energy: -381.294073 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -381.294073 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -381.912940 (E_RNA) where: Base-Base interactions energy: -242.503 where: short stacking energy: -127.044 Base-Backbone interact. energy: -2.337 local terms energy: -137.072613 where: bonds (distance) C4'-P energy: -28.178 bonds (distance) P-C4' energy: -23.387 flat angles C4'-P-C4' energy: -29.572 flat angles P-C4'-P energy: -20.379 tors. eta vs tors. theta energy: -35.557 Dist. restrs. and SS energy: 0.619 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 170 Temperature: 1.250000 Total energy: -363.989868 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -363.989868 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -364.325988 (E_RNA) where: Base-Base interactions energy: -248.927 where: short stacking energy: -100.694 Base-Backbone interact. energy: -0.313 local terms energy: -115.086462 where: bonds (distance) C4'-P energy: -23.021 bonds (distance) P-C4' energy: -26.825 flat angles C4'-P-C4' energy: -29.541 flat angles P-C4'-P energy: -12.512 tors. eta vs tors. theta energy: -23.187 Dist. restrs. and SS energy: 0.336 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 170 Temperature: 1.300000 Total energy: -346.623199 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -346.623199 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -346.650415 (E_RNA) where: Base-Base interactions energy: -238.994 where: short stacking energy: -105.295 Base-Backbone interact. energy: -0.134 local terms energy: -107.522437 where: bonds (distance) C4'-P energy: -26.445 bonds (distance) P-C4' energy: -21.632 flat angles C4'-P-C4' energy: -23.719 flat angles P-C4'-P energy: -11.787 tors. eta vs tors. theta energy: -23.939 Dist. restrs. and SS energy: 0.027 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 170 Temperature: 1.350000 Total energy: -349.130773 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -349.130773 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -349.564511 (E_RNA) where: Base-Base interactions energy: -235.635 where: short stacking energy: -104.234 Base-Backbone interact. energy: -1.437 local terms energy: -112.492909 where: bonds (distance) C4'-P energy: -27.455 bonds (distance) P-C4' energy: -22.892 flat angles C4'-P-C4' energy: -23.437 flat angles P-C4'-P energy: -14.293 tors. eta vs tors. theta energy: -24.415 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: 1, replica: 9 ===================================== Write number: 171 Temperature: 0.900000 Total energy: -471.528429 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -471.528429 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -471.831573 (E_RNA) where: Base-Base interactions energy: -322.765 where: short stacking energy: -144.708 Base-Backbone interact. energy: -0.811 local terms energy: -148.256234 where: bonds (distance) C4'-P energy: -27.298 bonds (distance) P-C4' energy: -27.213 flat angles C4'-P-C4' energy: -28.118 flat angles P-C4'-P energy: -23.517 tors. eta vs tors. theta energy: -42.110 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: 2, replica: 3 ===================================== Write number: 171 Temperature: 0.950000 Total energy: -473.707692 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -473.707692 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -473.735836 (E_RNA) where: Base-Base interactions energy: -324.256 where: short stacking energy: -142.921 Base-Backbone interact. energy: -0.705 local terms energy: -148.775020 where: bonds (distance) C4'-P energy: -26.205 bonds (distance) P-C4' energy: -28.717 flat angles C4'-P-C4' energy: -27.870 flat angles P-C4'-P energy: -23.649 tors. eta vs tors. theta energy: -42.334 Dist. restrs. and SS energy: 0.028 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 171 Temperature: 1.000000 Total energy: -461.156155 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -461.156155 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -461.456217 (E_RNA) where: Base-Base interactions energy: -314.816 where: short stacking energy: -151.663 Base-Backbone interact. energy: -0.051 local terms energy: -146.588758 where: bonds (distance) C4'-P energy: -24.049 bonds (distance) P-C4' energy: -26.532 flat angles C4'-P-C4' energy: -30.927 flat angles P-C4'-P energy: -21.359 tors. eta vs tors. theta energy: -43.723 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: 5 ===================================== Write number: 171 Temperature: 1.050000 Total energy: -437.355406 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -437.355406 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -437.836093 (E_RNA) where: Base-Base interactions energy: -304.276 where: short stacking energy: -134.015 Base-Backbone interact. energy: -0.039 local terms energy: -133.520960 where: bonds (distance) C4'-P energy: -26.312 bonds (distance) P-C4' energy: -26.851 flat angles C4'-P-C4' energy: -26.793 flat angles P-C4'-P energy: -14.441 tors. eta vs tors. theta energy: -39.124 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: 5, replica: 2 ===================================== Write number: 171 Temperature: 1.100000 Total energy: -434.467133 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -434.467133 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -437.053786 (E_RNA) where: Base-Base interactions energy: -306.839 where: short stacking energy: -130.079 Base-Backbone interact. energy: 0.718 local terms energy: -130.932489 where: bonds (distance) C4'-P energy: -19.155 bonds (distance) P-C4' energy: -24.562 flat angles C4'-P-C4' energy: -30.026 flat angles P-C4'-P energy: -18.815 tors. eta vs tors. theta energy: -38.374 Dist. restrs. and SS energy: 2.587 (S_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: 171 Temperature: 1.150000 Total energy: -428.955467 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -428.955467 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -429.366784 (E_RNA) where: Base-Base interactions energy: -287.867 where: short stacking energy: -133.093 Base-Backbone interact. energy: 0.639 local terms energy: -142.138212 where: bonds (distance) C4'-P energy: -24.620 bonds (distance) P-C4' energy: -23.002 flat angles C4'-P-C4' energy: -28.989 flat angles P-C4'-P energy: -23.434 tors. eta vs tors. theta energy: -42.093 Dist. restrs. and SS energy: 0.411 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 171 Temperature: 1.200000 Total energy: -419.563508 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -419.563508 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -419.647964 (E_RNA) where: Base-Base interactions energy: -283.710 where: short stacking energy: -118.910 Base-Backbone interact. energy: -0.991 local terms energy: -134.946384 where: bonds (distance) C4'-P energy: -29.356 bonds (distance) P-C4' energy: -26.070 flat angles C4'-P-C4' energy: -28.775 flat angles P-C4'-P energy: -16.332 tors. eta vs tors. theta energy: -34.414 Dist. restrs. and SS energy: 0.084 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 171 Temperature: 1.250000 Total energy: -369.922063 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -369.922063 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -370.775471 (E_RNA) where: Base-Base interactions energy: -239.914 where: short stacking energy: -113.883 Base-Backbone interact. energy: -0.101 local terms energy: -130.760542 where: bonds (distance) C4'-P energy: -27.025 bonds (distance) P-C4' energy: -24.641 flat angles C4'-P-C4' energy: -25.701 flat angles P-C4'-P energy: -18.842 tors. eta vs tors. theta energy: -34.551 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: 9, replica: 10 ===================================== Write number: 171 Temperature: 1.300000 Total energy: -363.506840 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -363.506840 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -363.630908 (E_RNA) where: Base-Base interactions energy: -239.274 where: short stacking energy: -111.723 Base-Backbone interact. energy: -0.663 local terms energy: -123.694164 where: bonds (distance) C4'-P energy: -21.406 bonds (distance) P-C4' energy: -26.585 flat angles C4'-P-C4' energy: -26.377 flat angles P-C4'-P energy: -16.072 tors. eta vs tors. theta energy: -33.255 Dist. restrs. and SS energy: 0.124 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 171 Temperature: 1.350000 Total energy: -312.155941 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -312.155941 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -315.356116 (E_RNA) where: Base-Base interactions energy: -221.757 where: short stacking energy: -86.390 Base-Backbone interact. energy: -1.299 local terms energy: -92.301004 where: bonds (distance) C4'-P energy: -14.527 bonds (distance) P-C4' energy: -20.775 flat angles C4'-P-C4' energy: -20.558 flat angles P-C4'-P energy: -13.099 tors. eta vs tors. theta energy: -23.341 Dist. restrs. and SS energy: 3.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 172 Temperature: 0.900000 Total energy: -473.461877 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -473.461877 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -473.739907 (E_RNA) where: Base-Base interactions energy: -331.562 where: short stacking energy: -144.903 Base-Backbone interact. energy: -0.407 local terms energy: -141.771137 where: bonds (distance) C4'-P energy: -23.923 bonds (distance) P-C4' energy: -28.819 flat angles C4'-P-C4' energy: -26.747 flat angles P-C4'-P energy: -22.312 tors. eta vs tors. theta energy: -39.970 Dist. restrs. and SS energy: 0.278 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 172 Temperature: 0.950000 Total energy: -470.906596 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -470.906596 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -471.305753 (E_RNA) where: Base-Base interactions energy: -322.716 where: short stacking energy: -139.529 Base-Backbone interact. energy: -0.308 local terms energy: -148.282514 where: bonds (distance) C4'-P energy: -28.022 bonds (distance) P-C4' energy: -28.460 flat angles C4'-P-C4' energy: -29.684 flat angles P-C4'-P energy: -22.158 tors. eta vs tors. theta energy: -39.959 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: 4 ===================================== Write number: 172 Temperature: 1.000000 Total energy: -451.617308 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -451.617308 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -451.855396 (E_RNA) where: Base-Base interactions energy: -302.952 where: short stacking energy: -145.240 Base-Backbone interact. energy: -0.825 local terms energy: -148.079143 where: bonds (distance) C4'-P energy: -28.580 bonds (distance) P-C4' energy: -24.078 flat angles C4'-P-C4' energy: -32.229 flat angles P-C4'-P energy: -18.734 tors. eta vs tors. theta energy: -44.459 Dist. restrs. and SS energy: 0.238 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 172 Temperature: 1.050000 Total energy: -448.816998 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -448.816998 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -449.005852 (E_RNA) where: Base-Base interactions energy: -313.592 where: short stacking energy: -139.378 Base-Backbone interact. energy: -0.114 local terms energy: -135.299843 where: bonds (distance) C4'-P energy: -18.060 bonds (distance) P-C4' energy: -28.129 flat angles C4'-P-C4' energy: -29.470 flat angles P-C4'-P energy: -21.403 tors. eta vs tors. theta energy: -38.238 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: 8 ===================================== Write number: 172 Temperature: 1.100000 Total energy: -426.286831 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -426.286831 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -426.439165 (E_RNA) where: Base-Base interactions energy: -297.610 where: short stacking energy: -134.748 Base-Backbone interact. energy: -0.066 local terms energy: -128.762668 where: bonds (distance) C4'-P energy: -20.702 bonds (distance) P-C4' energy: -23.785 flat angles C4'-P-C4' energy: -23.594 flat angles P-C4'-P energy: -21.589 tors. eta vs tors. theta energy: -39.093 Dist. restrs. and SS energy: 0.152 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 172 Temperature: 1.150000 Total energy: -431.270868 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -431.270868 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -433.161174 (E_RNA) where: Base-Base interactions energy: -299.156 where: short stacking energy: -119.428 Base-Backbone interact. energy: -0.414 local terms energy: -133.591236 where: bonds (distance) C4'-P energy: -23.914 bonds (distance) P-C4' energy: -22.292 flat angles C4'-P-C4' energy: -27.155 flat angles P-C4'-P energy: -22.452 tors. eta vs tors. theta energy: -37.778 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: 7, replica: 7 ===================================== Write number: 172 Temperature: 1.200000 Total energy: -395.542963 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -395.542963 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -395.869280 (E_RNA) where: Base-Base interactions energy: -289.436 where: short stacking energy: -128.382 Base-Backbone interact. energy: 1.213 local terms energy: -107.645971 where: bonds (distance) C4'-P energy: -19.680 bonds (distance) P-C4' energy: -14.927 flat angles C4'-P-C4' energy: -28.124 flat angles P-C4'-P energy: -10.576 tors. eta vs tors. theta energy: -34.338 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: 6 ===================================== Write number: 172 Temperature: 1.250000 Total energy: -380.624009 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -380.624009 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -382.785316 (E_RNA) where: Base-Base interactions energy: -257.673 where: short stacking energy: -126.139 Base-Backbone interact. energy: -0.115 local terms energy: -124.997248 where: bonds (distance) C4'-P energy: -16.826 bonds (distance) P-C4' energy: -23.576 flat angles C4'-P-C4' energy: -32.420 flat angles P-C4'-P energy: -13.931 tors. eta vs tors. theta energy: -38.244 Dist. restrs. and SS energy: 2.161 (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: 10 ===================================== Write number: 172 Temperature: 1.300000 Total energy: -376.479812 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -376.479812 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -376.900944 (E_RNA) where: Base-Base interactions energy: -250.690 where: short stacking energy: -105.525 Base-Backbone interact. energy: -1.212 local terms energy: -124.998970 where: bonds (distance) C4'-P energy: -22.414 bonds (distance) P-C4' energy: -29.887 flat angles C4'-P-C4' energy: -22.491 flat angles P-C4'-P energy: -20.645 tors. eta vs tors. theta energy: -29.563 Dist. restrs. and SS energy: 0.421 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 172 Temperature: 1.350000 Total energy: -341.912234 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -341.912234 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -342.395587 (E_RNA) where: Base-Base interactions energy: -234.239 where: short stacking energy: -105.493 Base-Backbone interact. energy: -0.561 local terms energy: -107.595536 where: bonds (distance) C4'-P energy: -18.437 bonds (distance) P-C4' energy: -20.785 flat angles C4'-P-C4' energy: -28.400 flat angles P-C4'-P energy: -16.639 tors. eta vs tors. theta energy: -23.335 Dist. restrs. and SS energy: 0.483 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 173 Temperature: 0.900000 Total energy: -474.968705 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -474.968705 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -475.431977 (E_RNA) where: Base-Base interactions energy: -331.533 where: short stacking energy: -142.204 Base-Backbone interact. energy: -0.996 local terms energy: -142.903291 where: bonds (distance) C4'-P energy: -27.108 bonds (distance) P-C4' energy: -26.926 flat angles C4'-P-C4' energy: -28.862 flat angles P-C4'-P energy: -16.908 tors. eta vs tors. theta energy: -43.100 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: 2, replica: 4 ===================================== Write number: 173 Temperature: 0.950000 Total energy: -456.911789 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -456.911789 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -457.066297 (E_RNA) where: Base-Base interactions energy: -305.755 where: short stacking energy: -153.766 Base-Backbone interact. energy: -0.001 local terms energy: -151.310892 where: bonds (distance) C4'-P energy: -30.314 bonds (distance) P-C4' energy: -22.027 flat angles C4'-P-C4' energy: -30.190 flat angles P-C4'-P energy: -24.514 tors. eta vs tors. theta energy: -44.265 Dist. restrs. and SS energy: 0.155 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 173 Temperature: 1.000000 Total energy: -455.318918 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -455.318918 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -455.421690 (E_RNA) where: Base-Base interactions energy: -312.918 where: short stacking energy: -131.632 Base-Backbone interact. energy: 0.786 local terms energy: -143.289820 where: bonds (distance) C4'-P energy: -25.671 bonds (distance) P-C4' energy: -27.640 flat angles C4'-P-C4' energy: -33.800 flat angles P-C4'-P energy: -19.794 tors. eta vs tors. theta energy: -36.385 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: 8 ===================================== Write number: 173 Temperature: 1.050000 Total energy: -411.223070 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -411.223070 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -411.336590 (E_RNA) where: Base-Base interactions energy: -277.029 where: short stacking energy: -128.882 Base-Backbone interact. energy: 0.708 local terms energy: -135.015237 where: bonds (distance) C4'-P energy: -27.133 bonds (distance) P-C4' energy: -22.600 flat angles C4'-P-C4' energy: -29.052 flat angles P-C4'-P energy: -16.986 tors. eta vs tors. theta energy: -39.245 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: 5 ===================================== Write number: 173 Temperature: 1.100000 Total energy: -447.474479 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -447.474479 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -447.775837 (E_RNA) where: Base-Base interactions energy: -313.383 where: short stacking energy: -137.236 Base-Backbone interact. energy: -0.553 local terms energy: -133.839920 where: bonds (distance) C4'-P energy: -19.893 bonds (distance) P-C4' energy: -26.483 flat angles C4'-P-C4' energy: -31.731 flat angles P-C4'-P energy: -13.566 tors. eta vs tors. theta energy: -42.166 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: 6, replica: 2 ===================================== Write number: 173 Temperature: 1.150000 Total energy: -408.461605 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -408.461605 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -408.834494 (E_RNA) where: Base-Base interactions energy: -285.468 where: short stacking energy: -131.647 Base-Backbone interact. energy: -0.150 local terms energy: -123.217059 where: bonds (distance) C4'-P energy: -15.360 bonds (distance) P-C4' energy: -25.741 flat angles C4'-P-C4' energy: -29.605 flat angles P-C4'-P energy: -10.331 tors. eta vs tors. theta energy: -42.180 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: 173 Temperature: 1.200000 Total energy: -377.534339 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -377.534339 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -377.567760 (E_RNA) where: Base-Base interactions energy: -262.177 where: short stacking energy: -117.750 Base-Backbone interact. energy: 0.305 local terms energy: -115.695731 where: bonds (distance) C4'-P energy: -21.638 bonds (distance) P-C4' energy: -17.260 flat angles C4'-P-C4' energy: -27.696 flat angles P-C4'-P energy: -18.837 tors. eta vs tors. theta energy: -30.265 Dist. restrs. and SS energy: 0.033 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 173 Temperature: 1.250000 Total energy: -366.629063 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -366.629063 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -367.006559 (E_RNA) where: Base-Base interactions energy: -245.988 where: short stacking energy: -110.969 Base-Backbone interact. energy: -0.114 local terms energy: -120.905439 where: bonds (distance) C4'-P energy: -16.437 bonds (distance) P-C4' energy: -28.678 flat angles C4'-P-C4' energy: -27.057 flat angles P-C4'-P energy: -18.881 tors. eta vs tors. theta energy: -29.853 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: 9, replica: 6 ===================================== Write number: 173 Temperature: 1.300000 Total energy: -376.408881 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -376.408881 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -376.492946 (E_RNA) where: Base-Base interactions energy: -255.204 where: short stacking energy: -120.789 Base-Backbone interact. energy: -0.340 local terms energy: -120.948870 where: bonds (distance) C4'-P energy: -17.506 bonds (distance) P-C4' energy: -17.522 flat angles C4'-P-C4' energy: -27.410 flat angles P-C4'-P energy: -21.643 tors. eta vs tors. theta energy: -36.867 Dist. restrs. and SS energy: 0.084 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 173 Temperature: 1.350000 Total energy: -343.258848 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -343.258848 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -344.266924 (E_RNA) where: Base-Base interactions energy: -231.331 where: short stacking energy: -102.976 Base-Backbone interact. energy: 2.066 local terms energy: -115.002073 where: bonds (distance) C4'-P energy: -17.791 bonds (distance) P-C4' energy: -25.919 flat angles C4'-P-C4' energy: -24.389 flat angles P-C4'-P energy: -16.696 tors. eta vs tors. theta energy: -30.208 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: 1, replica: 4 ===================================== Write number: 174 Temperature: 0.900000 Total energy: -471.660747 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -471.660747 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -471.925491 (E_RNA) where: Base-Base interactions energy: -315.571 where: short stacking energy: -150.936 Base-Backbone interact. energy: -1.070 local terms energy: -155.284173 where: bonds (distance) C4'-P energy: -27.249 bonds (distance) P-C4' energy: -30.904 flat angles C4'-P-C4' energy: -32.452 flat angles P-C4'-P energy: -20.746 tors. eta vs tors. theta energy: -43.933 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: 2, replica: 3 ===================================== Write number: 174 Temperature: 0.950000 Total energy: -467.980335 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -467.980335 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -467.983843 (E_RNA) where: Base-Base interactions energy: -321.522 where: short stacking energy: -137.675 Base-Backbone interact. energy: -1.008 local terms energy: -145.454174 where: bonds (distance) C4'-P energy: -22.805 bonds (distance) P-C4' energy: -28.064 flat angles C4'-P-C4' energy: -31.231 flat angles P-C4'-P energy: -23.475 tors. eta vs tors. theta energy: -39.879 Dist. restrs. and SS energy: 0.004 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 174 Temperature: 1.000000 Total energy: -453.358698 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -453.358698 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -455.929491 (E_RNA) where: Base-Base interactions energy: -315.734 where: short stacking energy: -137.701 Base-Backbone interact. energy: -0.493 local terms energy: -139.702155 where: bonds (distance) C4'-P energy: -25.212 bonds (distance) P-C4' energy: -26.697 flat angles C4'-P-C4' energy: -30.140 flat angles P-C4'-P energy: -18.391 tors. eta vs tors. theta energy: -39.262 Dist. restrs. and SS energy: 2.571 (S_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: 174 Temperature: 1.050000 Total energy: -424.593800 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -424.593800 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -424.819870 (E_RNA) where: Base-Base interactions energy: -294.623 where: short stacking energy: -129.306 Base-Backbone interact. energy: -0.643 local terms energy: -129.553657 where: bonds (distance) C4'-P energy: -22.908 bonds (distance) P-C4' energy: -20.137 flat angles C4'-P-C4' energy: -28.502 flat angles P-C4'-P energy: -15.764 tors. eta vs tors. theta energy: -42.243 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: 5 ===================================== Write number: 174 Temperature: 1.100000 Total energy: -434.736260 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -434.736260 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -434.964787 (E_RNA) where: Base-Base interactions energy: -300.858 where: short stacking energy: -123.625 Base-Backbone interact. energy: -0.382 local terms energy: -133.724926 where: bonds (distance) C4'-P energy: -21.944 bonds (distance) P-C4' energy: -25.908 flat angles C4'-P-C4' energy: -26.012 flat angles P-C4'-P energy: -21.864 tors. eta vs tors. theta energy: -37.996 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: 2 ===================================== Write number: 174 Temperature: 1.150000 Total energy: -395.056511 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -395.056511 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -396.626255 (E_RNA) where: Base-Base interactions energy: -265.145 where: short stacking energy: -125.044 Base-Backbone interact. energy: -0.013 local terms energy: -131.468724 where: bonds (distance) C4'-P energy: -27.944 bonds (distance) P-C4' energy: -23.088 flat angles C4'-P-C4' energy: -24.898 flat angles P-C4'-P energy: -19.446 tors. eta vs tors. theta energy: -36.093 Dist. restrs. and SS energy: 1.570 (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: 10 ===================================== Write number: 174 Temperature: 1.200000 Total energy: -390.447201 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -390.447201 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -390.882019 (E_RNA) where: Base-Base interactions energy: -263.857 where: short stacking energy: -119.352 Base-Backbone interact. energy: -0.014 local terms energy: -127.011288 where: bonds (distance) C4'-P energy: -24.875 bonds (distance) P-C4' energy: -20.859 flat angles C4'-P-C4' energy: -23.790 flat angles P-C4'-P energy: -19.902 tors. eta vs tors. theta energy: -37.584 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: 7 ===================================== Write number: 174 Temperature: 1.250000 Total energy: -383.491542 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -383.491542 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -384.173253 (E_RNA) where: Base-Base interactions energy: -258.662 where: short stacking energy: -110.348 Base-Backbone interact. energy: -0.101 local terms energy: -125.409959 where: bonds (distance) C4'-P energy: -19.316 bonds (distance) P-C4' energy: -28.248 flat angles C4'-P-C4' energy: -21.400 flat angles P-C4'-P energy: -23.495 tors. eta vs tors. theta energy: -32.951 Dist. restrs. and SS energy: 0.682 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 174 Temperature: 1.300000 Total energy: -350.293996 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -350.293996 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -351.029221 (E_RNA) where: Base-Base interactions energy: -239.471 where: short stacking energy: -110.744 Base-Backbone interact. energy: -0.176 local terms energy: -111.381854 where: bonds (distance) C4'-P energy: -24.735 bonds (distance) P-C4' energy: -20.954 flat angles C4'-P-C4' energy: -25.767 flat angles P-C4'-P energy: -12.088 tors. eta vs tors. theta energy: -27.838 Dist. restrs. and SS energy: 0.735 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 174 Temperature: 1.350000 Total energy: -373.353029 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -373.353029 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -373.716103 (E_RNA) where: Base-Base interactions energy: -226.794 where: short stacking energy: -107.295 Base-Backbone interact. energy: -0.294 local terms energy: -146.627957 where: bonds (distance) C4'-P energy: -26.478 bonds (distance) P-C4' energy: -29.424 flat angles C4'-P-C4' energy: -29.600 flat angles P-C4'-P energy: -20.105 tors. eta vs tors. theta energy: -41.021 Dist. restrs. and SS energy: 0.363 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 175 Temperature: 0.900000 Total energy: -465.902589 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -465.902589 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -466.141451 (E_RNA) where: Base-Base interactions energy: -317.668 where: short stacking energy: -158.108 Base-Backbone interact. energy: -0.010 local terms energy: -148.463923 where: bonds (distance) C4'-P energy: -25.774 bonds (distance) P-C4' energy: -24.968 flat angles C4'-P-C4' energy: -29.952 flat angles P-C4'-P energy: -21.737 tors. eta vs tors. theta energy: -46.033 Dist. restrs. and SS energy: 0.239 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 175 Temperature: 0.950000 Total energy: -458.753906 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -458.753906 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -458.803874 (E_RNA) where: Base-Base interactions energy: -320.840 where: short stacking energy: -141.999 Base-Backbone interact. energy: -0.099 local terms energy: -137.864525 where: bonds (distance) C4'-P energy: -20.657 bonds (distance) P-C4' energy: -23.942 flat angles C4'-P-C4' energy: -28.524 flat angles P-C4'-P energy: -19.995 tors. eta vs tors. theta energy: -44.746 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: 9 ===================================== Write number: 175 Temperature: 1.000000 Total energy: -454.848448 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -454.848448 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -455.303705 (E_RNA) where: Base-Base interactions energy: -319.053 where: short stacking energy: -130.936 Base-Backbone interact. energy: -0.373 local terms energy: -135.878209 where: bonds (distance) C4'-P energy: -24.870 bonds (distance) P-C4' energy: -21.761 flat angles C4'-P-C4' energy: -28.696 flat angles P-C4'-P energy: -21.108 tors. eta vs tors. theta energy: -39.444 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: 8 ===================================== Write number: 175 Temperature: 1.050000 Total energy: -453.367972 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -453.367972 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -453.612498 (E_RNA) where: Base-Base interactions energy: -309.401 where: short stacking energy: -135.584 Base-Backbone interact. energy: 2.707 local terms energy: -146.918165 where: bonds (distance) C4'-P energy: -26.917 bonds (distance) P-C4' energy: -26.766 flat angles C4'-P-C4' energy: -31.616 flat angles P-C4'-P energy: -19.756 tors. eta vs tors. theta energy: -41.863 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: 5 ===================================== Write number: 175 Temperature: 1.100000 Total energy: -429.021356 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -429.021356 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -429.149927 (E_RNA) where: Base-Base interactions energy: -292.508 where: short stacking energy: -125.998 Base-Backbone interact. energy: -0.227 local terms energy: -136.414489 where: bonds (distance) C4'-P energy: -28.983 bonds (distance) P-C4' energy: -24.403 flat angles C4'-P-C4' energy: -22.813 flat angles P-C4'-P energy: -19.339 tors. eta vs tors. theta energy: -40.877 Dist. restrs. and SS energy: 0.129 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 175 Temperature: 1.150000 Total energy: -413.297281 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -413.297281 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -413.557739 (E_RNA) where: Base-Base interactions energy: -279.838 where: short stacking energy: -117.738 Base-Backbone interact. energy: -0.232 local terms energy: -133.487598 where: bonds (distance) C4'-P energy: -27.892 bonds (distance) P-C4' energy: -23.552 flat angles C4'-P-C4' energy: -22.769 flat angles P-C4'-P energy: -22.927 tors. eta vs tors. theta energy: -36.347 Dist. restrs. and SS energy: 0.260 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 175 Temperature: 1.200000 Total energy: -405.289026 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -405.289026 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -405.620224 (E_RNA) where: Base-Base interactions energy: -283.095 where: short stacking energy: -125.423 Base-Backbone interact. energy: -0.141 local terms energy: -122.384138 where: bonds (distance) C4'-P energy: -15.036 bonds (distance) P-C4' energy: -27.036 flat angles C4'-P-C4' energy: -29.009 flat angles P-C4'-P energy: -18.775 tors. eta vs tors. theta energy: -32.528 Dist. restrs. and SS energy: 0.331 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 175 Temperature: 1.250000 Total energy: -379.344605 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -379.344605 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -379.621604 (E_RNA) where: Base-Base interactions energy: -262.124 where: short stacking energy: -114.844 Base-Backbone interact. energy: -0.918 local terms energy: -116.579280 where: bonds (distance) C4'-P energy: -14.559 bonds (distance) P-C4' energy: -24.318 flat angles C4'-P-C4' energy: -25.973 flat angles P-C4'-P energy: -16.647 tors. eta vs tors. theta energy: -35.081 Dist. restrs. and SS energy: 0.277 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 175 Temperature: 1.300000 Total energy: -346.287556 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -346.287556 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -347.481521 (E_RNA) where: Base-Base interactions energy: -233.155 where: short stacking energy: -101.828 Base-Backbone interact. energy: -0.488 local terms energy: -113.838844 where: bonds (distance) C4'-P energy: -23.196 bonds (distance) P-C4' energy: -18.046 flat angles C4'-P-C4' energy: -27.606 flat angles P-C4'-P energy: -16.923 tors. eta vs tors. theta energy: -28.068 Dist. restrs. and SS energy: 1.194 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 175 Temperature: 1.350000 Total energy: -370.569384 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -370.569384 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -371.939365 (E_RNA) where: Base-Base interactions energy: -248.529 where: short stacking energy: -111.645 Base-Backbone interact. energy: -0.355 local terms energy: -123.054723 where: bonds (distance) C4'-P energy: -21.092 bonds (distance) P-C4' energy: -21.006 flat angles C4'-P-C4' energy: -23.139 flat angles P-C4'-P energy: -21.536 tors. eta vs tors. theta energy: -36.282 Dist. restrs. and SS energy: 1.370 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 176 Temperature: 0.900000 Total energy: -477.901196 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.901196 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.273138 (E_RNA) where: Base-Base interactions energy: -316.294 where: short stacking energy: -153.193 Base-Backbone interact. energy: 0.087 local terms energy: -162.066585 where: bonds (distance) C4'-P energy: -30.427 bonds (distance) P-C4' energy: -26.171 flat angles C4'-P-C4' energy: -33.441 flat angles P-C4'-P energy: -26.725 tors. eta vs tors. theta energy: -45.303 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: 2, replica: 3 ===================================== Write number: 176 Temperature: 0.950000 Total energy: -473.602954 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -473.602954 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -473.629349 (E_RNA) where: Base-Base interactions energy: -318.850 where: short stacking energy: -160.655 Base-Backbone interact. energy: -0.004 local terms energy: -154.774942 where: bonds (distance) C4'-P energy: -26.593 bonds (distance) P-C4' energy: -28.558 flat angles C4'-P-C4' energy: -30.534 flat angles P-C4'-P energy: -21.528 tors. eta vs tors. theta energy: -47.562 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: 176 Temperature: 1.000000 Total energy: -458.401183 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -458.401183 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -458.896964 (E_RNA) where: Base-Base interactions energy: -309.537 where: short stacking energy: -137.332 Base-Backbone interact. energy: -0.272 local terms energy: -149.088336 where: bonds (distance) C4'-P energy: -30.853 bonds (distance) P-C4' energy: -22.589 flat angles C4'-P-C4' energy: -29.413 flat angles P-C4'-P energy: -23.301 tors. eta vs tors. theta energy: -42.933 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: 4, replica: 9 ===================================== Write number: 176 Temperature: 1.050000 Total energy: -440.971231 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -440.971231 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -443.214955 (E_RNA) where: Base-Base interactions energy: -301.582 where: short stacking energy: -127.783 Base-Backbone interact. energy: 3.021 local terms energy: -144.653201 where: bonds (distance) C4'-P energy: -29.575 bonds (distance) P-C4' energy: -27.206 flat angles C4'-P-C4' energy: -31.722 flat angles P-C4'-P energy: -18.147 tors. eta vs tors. theta energy: -38.004 Dist. restrs. and SS energy: 2.244 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 176 Temperature: 1.100000 Total energy: -434.276796 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -434.276796 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -434.641635 (E_RNA) where: Base-Base interactions energy: -305.259 where: short stacking energy: -138.364 Base-Backbone interact. energy: -0.076 local terms energy: -129.306994 where: bonds (distance) C4'-P energy: -20.793 bonds (distance) P-C4' energy: -22.536 flat angles C4'-P-C4' energy: -26.957 flat angles P-C4'-P energy: -20.737 tors. eta vs tors. theta energy: -38.284 Dist. restrs. and SS energy: 0.365 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 176 Temperature: 1.150000 Total energy: -419.066657 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -419.066657 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -421.343516 (E_RNA) where: Base-Base interactions energy: -271.651 where: short stacking energy: -127.502 Base-Backbone interact. energy: -0.492 local terms energy: -149.200242 where: bonds (distance) C4'-P energy: -27.607 bonds (distance) P-C4' energy: -28.852 flat angles C4'-P-C4' energy: -27.233 flat angles P-C4'-P energy: -22.282 tors. eta vs tors. theta energy: -43.226 Dist. restrs. and SS energy: 2.277 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 176 Temperature: 1.200000 Total energy: -411.011103 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -411.011103 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -411.672320 (E_RNA) where: Base-Base interactions energy: -277.917 where: short stacking energy: -124.503 Base-Backbone interact. energy: -0.032 local terms energy: -133.723876 where: bonds (distance) C4'-P energy: -23.898 bonds (distance) P-C4' energy: -21.622 flat angles C4'-P-C4' energy: -29.259 flat angles P-C4'-P energy: -22.072 tors. eta vs tors. theta energy: -36.872 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: 8, replica: 7 ===================================== Write number: 176 Temperature: 1.250000 Total energy: -380.944482 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -380.944482 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -381.244603 (E_RNA) where: Base-Base interactions energy: -266.975 where: short stacking energy: -119.457 Base-Backbone interact. energy: -0.685 local terms energy: -113.583696 where: bonds (distance) C4'-P energy: -22.216 bonds (distance) P-C4' energy: -18.876 flat angles C4'-P-C4' energy: -17.473 flat angles P-C4'-P energy: -17.477 tors. eta vs tors. theta energy: -37.542 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: 6 ===================================== Write number: 176 Temperature: 1.300000 Total energy: -357.886829 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -357.886829 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -360.932621 (E_RNA) where: Base-Base interactions energy: -236.653 where: short stacking energy: -111.441 Base-Backbone interact. energy: -0.118 local terms energy: -124.161302 where: bonds (distance) C4'-P energy: -24.986 bonds (distance) P-C4' energy: -23.395 flat angles C4'-P-C4' energy: -22.854 flat angles P-C4'-P energy: -16.898 tors. eta vs tors. theta energy: -36.029 Dist. restrs. and SS energy: 3.046 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 176 Temperature: 1.350000 Total energy: -325.463077 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -325.463077 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -326.813315 (E_RNA) where: Base-Base interactions energy: -219.149 where: short stacking energy: -101.407 Base-Backbone interact. energy: -1.962 local terms energy: -105.702186 where: bonds (distance) C4'-P energy: -12.335 bonds (distance) P-C4' energy: -27.132 flat angles C4'-P-C4' energy: -19.104 flat angles P-C4'-P energy: -21.425 tors. eta vs tors. theta energy: -25.707 Dist. restrs. and SS energy: 1.350 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 177 Temperature: 0.900000 Total energy: -463.673678 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -463.673678 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -463.785337 (E_RNA) where: Base-Base interactions energy: -308.748 where: short stacking energy: -139.418 Base-Backbone interact. energy: -0.002 local terms energy: -155.034915 where: bonds (distance) C4'-P energy: -31.392 bonds (distance) P-C4' energy: -27.570 flat angles C4'-P-C4' energy: -30.830 flat angles P-C4'-P energy: -16.932 tors. eta vs tors. theta energy: -48.312 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: 3 ===================================== Write number: 177 Temperature: 0.950000 Total energy: -461.000411 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -461.000411 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -461.086342 (E_RNA) where: Base-Base interactions energy: -316.501 where: short stacking energy: -150.636 Base-Backbone interact. energy: -0.186 local terms energy: -144.398880 where: bonds (distance) C4'-P energy: -24.805 bonds (distance) P-C4' energy: -27.079 flat angles C4'-P-C4' energy: -30.254 flat angles P-C4'-P energy: -18.383 tors. eta vs tors. theta energy: -43.877 Dist. restrs. and SS energy: 0.086 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 177 Temperature: 1.000000 Total energy: -440.974616 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -440.974616 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -441.263899 (E_RNA) where: Base-Base interactions energy: -298.721 where: short stacking energy: -142.990 Base-Backbone interact. energy: -0.296 local terms energy: -142.246981 where: bonds (distance) C4'-P energy: -18.579 bonds (distance) P-C4' energy: -29.669 flat angles C4'-P-C4' energy: -31.716 flat angles P-C4'-P energy: -18.181 tors. eta vs tors. theta energy: -44.102 Dist. restrs. and SS energy: 0.289 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 177 Temperature: 1.050000 Total energy: -436.373228 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -436.373228 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -437.923497 (E_RNA) where: Base-Base interactions energy: -293.968 where: short stacking energy: -116.188 Base-Backbone interact. energy: -0.155 local terms energy: -143.800135 where: bonds (distance) C4'-P energy: -27.118 bonds (distance) P-C4' energy: -27.563 flat angles C4'-P-C4' energy: -26.555 flat angles P-C4'-P energy: -20.481 tors. eta vs tors. theta energy: -42.083 Dist. restrs. and SS energy: 1.550 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 177 Temperature: 1.100000 Total energy: -447.004016 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -447.004016 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -447.076896 (E_RNA) where: Base-Base interactions energy: -310.587 where: short stacking energy: -126.329 Base-Backbone interact. energy: -0.102 local terms energy: -136.388268 where: bonds (distance) C4'-P energy: -22.565 bonds (distance) P-C4' energy: -21.787 flat angles C4'-P-C4' energy: -33.136 flat angles P-C4'-P energy: -19.922 tors. eta vs tors. theta energy: -38.978 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: 5 ===================================== Write number: 177 Temperature: 1.150000 Total energy: -421.931263 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -421.931263 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -422.434062 (E_RNA) where: Base-Base interactions energy: -281.993 where: short stacking energy: -124.441 Base-Backbone interact. energy: -0.415 local terms energy: -140.025138 where: bonds (distance) C4'-P energy: -24.926 bonds (distance) P-C4' energy: -26.332 flat angles C4'-P-C4' energy: -28.645 flat angles P-C4'-P energy: -21.453 tors. eta vs tors. theta energy: -38.670 Dist. restrs. and SS energy: 0.503 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 177 Temperature: 1.200000 Total energy: -381.289319 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -381.289319 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -382.400656 (E_RNA) where: Base-Base interactions energy: -262.200 where: short stacking energy: -129.587 Base-Backbone interact. energy: -0.209 local terms energy: -119.991910 where: bonds (distance) C4'-P energy: -27.519 bonds (distance) P-C4' energy: -15.891 flat angles C4'-P-C4' energy: -21.813 flat angles P-C4'-P energy: -19.648 tors. eta vs tors. theta energy: -35.122 Dist. restrs. and SS energy: 1.111 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 177 Temperature: 1.250000 Total energy: -398.974459 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -398.974459 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -399.269335 (E_RNA) where: Base-Base interactions energy: -278.381 where: short stacking energy: -123.054 Base-Backbone interact. energy: -0.066 local terms energy: -120.822449 where: bonds (distance) C4'-P energy: -20.692 bonds (distance) P-C4' energy: -21.421 flat angles C4'-P-C4' energy: -23.111 flat angles P-C4'-P energy: -22.727 tors. eta vs tors. theta energy: -32.873 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: 6 ===================================== Write number: 177 Temperature: 1.300000 Total energy: -359.922091 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -359.922091 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -360.669160 (E_RNA) where: Base-Base interactions energy: -243.076 where: short stacking energy: -110.994 Base-Backbone interact. energy: -0.003 local terms energy: -117.589943 where: bonds (distance) C4'-P energy: -22.168 bonds (distance) P-C4' energy: -29.481 flat angles C4'-P-C4' energy: -15.768 flat angles P-C4'-P energy: -14.679 tors. eta vs tors. theta energy: -35.494 Dist. restrs. and SS energy: 0.747 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 177 Temperature: 1.350000 Total energy: -349.339012 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -349.339012 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -349.508897 (E_RNA) where: Base-Base interactions energy: -236.739 where: short stacking energy: -118.310 Base-Backbone interact. energy: 0.450 local terms energy: -113.219200 where: bonds (distance) C4'-P energy: -10.726 bonds (distance) P-C4' energy: -26.157 flat angles C4'-P-C4' energy: -25.083 flat angles P-C4'-P energy: -16.441 tors. eta vs tors. theta energy: -34.813 Dist. restrs. and SS energy: 0.170 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 178 Temperature: 0.900000 Total energy: -463.127069 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -463.127069 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -463.273598 (E_RNA) where: Base-Base interactions energy: -307.660 where: short stacking energy: -145.893 Base-Backbone interact. energy: -0.993 local terms energy: -154.619972 where: bonds (distance) C4'-P energy: -26.948 bonds (distance) P-C4' energy: -27.248 flat angles C4'-P-C4' energy: -30.744 flat angles P-C4'-P energy: -24.122 tors. eta vs tors. theta energy: -45.559 Dist. restrs. and SS energy: 0.147 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 178 Temperature: 0.950000 Total energy: -460.235899 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -460.235899 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -460.615618 (E_RNA) where: Base-Base interactions energy: -313.111 where: short stacking energy: -145.048 Base-Backbone interact. energy: -1.216 local terms energy: -146.288011 where: bonds (distance) C4'-P energy: -29.794 bonds (distance) P-C4' energy: -29.566 flat angles C4'-P-C4' energy: -24.694 flat angles P-C4'-P energy: -21.011 tors. eta vs tors. theta energy: -41.222 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: 3, replica: 8 ===================================== Write number: 178 Temperature: 1.000000 Total energy: -443.084369 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -443.084369 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -443.164245 (E_RNA) where: Base-Base interactions energy: -295.180 where: short stacking energy: -136.897 Base-Backbone interact. energy: -0.092 local terms energy: -147.891367 where: bonds (distance) C4'-P energy: -30.983 bonds (distance) P-C4' energy: -26.956 flat angles C4'-P-C4' energy: -26.308 flat angles P-C4'-P energy: -20.130 tors. eta vs tors. theta energy: -43.514 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: 178 Temperature: 1.050000 Total energy: -441.855225 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -441.855225 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -442.576651 (E_RNA) where: Base-Base interactions energy: -310.501 where: short stacking energy: -141.473 Base-Backbone interact. energy: 2.406 local terms energy: -134.482295 where: bonds (distance) C4'-P energy: -17.722 bonds (distance) P-C4' energy: -28.314 flat angles C4'-P-C4' energy: -27.682 flat angles P-C4'-P energy: -19.445 tors. eta vs tors. theta energy: -41.320 Dist. restrs. and SS energy: 0.721 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 178 Temperature: 1.100000 Total energy: -430.661973 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -430.661973 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -431.090304 (E_RNA) where: Base-Base interactions energy: -297.751 where: short stacking energy: -120.282 Base-Backbone interact. energy: -0.984 local terms energy: -132.354923 where: bonds (distance) C4'-P energy: -19.790 bonds (distance) P-C4' energy: -26.305 flat angles C4'-P-C4' energy: -26.674 flat angles P-C4'-P energy: -20.390 tors. eta vs tors. theta energy: -39.195 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: 6, replica: 5 ===================================== Write number: 178 Temperature: 1.150000 Total energy: -425.584626 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -425.584626 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -426.077684 (E_RNA) where: Base-Base interactions energy: -290.755 where: short stacking energy: -132.557 Base-Backbone interact. energy: -0.099 local terms energy: -135.224165 where: bonds (distance) C4'-P energy: -22.213 bonds (distance) P-C4' energy: -23.279 flat angles C4'-P-C4' energy: -28.239 flat angles P-C4'-P energy: -16.877 tors. eta vs tors. theta energy: -44.616 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: 7, replica: 7 ===================================== Write number: 178 Temperature: 1.200000 Total energy: -399.304938 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -399.304938 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -399.554314 (E_RNA) where: Base-Base interactions energy: -263.897 where: short stacking energy: -121.879 Base-Backbone interact. energy: -0.087 local terms energy: -135.570496 where: bonds (distance) C4'-P energy: -27.086 bonds (distance) P-C4' energy: -25.620 flat angles C4'-P-C4' energy: -30.856 flat angles P-C4'-P energy: -16.337 tors. eta vs tors. theta energy: -35.672 Dist. restrs. and SS energy: 0.249 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 178 Temperature: 1.250000 Total energy: -377.691097 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -377.691097 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -378.176000 (E_RNA) where: Base-Base interactions energy: -245.253 where: short stacking energy: -124.099 Base-Backbone interact. energy: -0.274 local terms energy: -132.649033 where: bonds (distance) C4'-P energy: -23.692 bonds (distance) P-C4' energy: -23.997 flat angles C4'-P-C4' energy: -30.788 flat angles P-C4'-P energy: -17.413 tors. eta vs tors. theta energy: -36.759 Dist. restrs. and SS energy: 0.485 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 178 Temperature: 1.300000 Total energy: -355.938602 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -355.938602 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -356.119860 (E_RNA) where: Base-Base interactions energy: -239.798 where: short stacking energy: -110.891 Base-Backbone interact. energy: -0.731 local terms energy: -115.590573 where: bonds (distance) C4'-P energy: -16.370 bonds (distance) P-C4' energy: -27.348 flat angles C4'-P-C4' energy: -23.063 flat angles P-C4'-P energy: -15.167 tors. eta vs tors. theta energy: -33.643 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: 6 ===================================== Write number: 178 Temperature: 1.350000 Total energy: -363.246289 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -363.246289 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -365.713459 (E_RNA) where: Base-Base interactions energy: -243.772 where: short stacking energy: -114.307 Base-Backbone interact. energy: -0.320 local terms energy: -121.621272 where: bonds (distance) C4'-P energy: -23.809 bonds (distance) P-C4' energy: -23.611 flat angles C4'-P-C4' energy: -25.545 flat angles P-C4'-P energy: -15.063 tors. eta vs tors. theta energy: -33.593 Dist. restrs. and SS energy: 2.467 (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: 3 ===================================== Write number: 179 Temperature: 0.900000 Total energy: -471.761656 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -471.761656 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -471.812978 (E_RNA) where: Base-Base interactions energy: -316.203 where: short stacking energy: -143.884 Base-Backbone interact. energy: -0.251 local terms energy: -155.358848 where: bonds (distance) C4'-P energy: -30.502 bonds (distance) P-C4' energy: -30.691 flat angles C4'-P-C4' energy: -31.884 flat angles P-C4'-P energy: -22.700 tors. eta vs tors. theta energy: -39.583 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: 179 Temperature: 0.950000 Total energy: -466.773728 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -466.773728 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -467.728101 (E_RNA) where: Base-Base interactions energy: -313.372 where: short stacking energy: -144.182 Base-Backbone interact. energy: -0.149 local terms energy: -154.207626 where: bonds (distance) C4'-P energy: -29.077 bonds (distance) P-C4' energy: -28.591 flat angles C4'-P-C4' energy: -32.424 flat angles P-C4'-P energy: -22.860 tors. eta vs tors. theta energy: -41.255 Dist. restrs. and SS energy: 0.954 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 179 Temperature: 1.000000 Total energy: -442.680459 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -442.680459 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -444.254421 (E_RNA) where: Base-Base interactions energy: -305.326 where: short stacking energy: -143.623 Base-Backbone interact. energy: 0.187 local terms energy: -139.115914 where: bonds (distance) C4'-P energy: -23.156 bonds (distance) P-C4' energy: -22.096 flat angles C4'-P-C4' energy: -28.930 flat angles P-C4'-P energy: -23.450 tors. eta vs tors. theta energy: -41.484 Dist. restrs. and SS energy: 1.574 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 179 Temperature: 1.050000 Total energy: -438.147824 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -438.147824 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -438.323903 (E_RNA) where: Base-Base interactions energy: -308.441 where: short stacking energy: -145.571 Base-Backbone interact. energy: -0.018 local terms energy: -129.864134 where: bonds (distance) C4'-P energy: -21.153 bonds (distance) P-C4' energy: -20.578 flat angles C4'-P-C4' energy: -31.829 flat angles P-C4'-P energy: -16.175 tors. eta vs tors. theta energy: -40.129 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: 9 ===================================== Write number: 179 Temperature: 1.100000 Total energy: -450.383477 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -450.383477 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -450.555595 (E_RNA) where: Base-Base interactions energy: -316.828 where: short stacking energy: -132.018 Base-Backbone interact. energy: -1.175 local terms energy: -132.553093 where: bonds (distance) C4'-P energy: -22.429 bonds (distance) P-C4' energy: -24.589 flat angles C4'-P-C4' energy: -28.428 flat angles P-C4'-P energy: -21.598 tors. eta vs tors. theta energy: -35.509 Dist. restrs. and SS energy: 0.172 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 179 Temperature: 1.150000 Total energy: -426.735690 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -426.735690 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -426.924875 (E_RNA) where: Base-Base interactions energy: -291.630 where: short stacking energy: -132.291 Base-Backbone interact. energy: -0.115 local terms energy: -135.180534 where: bonds (distance) C4'-P energy: -24.138 bonds (distance) P-C4' energy: -22.684 flat angles C4'-P-C4' energy: -29.849 flat angles P-C4'-P energy: -18.736 tors. eta vs tors. theta energy: -39.774 Dist. restrs. and SS energy: 0.189 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 179 Temperature: 1.200000 Total energy: -377.888295 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -377.888295 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -378.410393 (E_RNA) where: Base-Base interactions energy: -246.744 where: short stacking energy: -114.654 Base-Backbone interact. energy: -0.834 local terms energy: -130.832364 where: bonds (distance) C4'-P energy: -27.660 bonds (distance) P-C4' energy: -33.501 flat angles C4'-P-C4' energy: -24.421 flat angles P-C4'-P energy: -14.172 tors. eta vs tors. theta energy: -31.078 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: 8, replica: 1 ===================================== Write number: 179 Temperature: 1.250000 Total energy: -352.570829 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -352.570829 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -352.894234 (E_RNA) where: Base-Base interactions energy: -241.137 where: short stacking energy: -112.929 Base-Backbone interact. energy: -1.823 local terms energy: -109.934211 where: bonds (distance) C4'-P energy: -30.616 bonds (distance) P-C4' energy: -24.953 flat angles C4'-P-C4' energy: -21.481 flat angles P-C4'-P energy: -7.297 tors. eta vs tors. theta energy: -25.587 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: 10 ===================================== Write number: 179 Temperature: 1.300000 Total energy: -357.999028 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -357.999028 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -358.407533 (E_RNA) where: Base-Base interactions energy: -240.844 where: short stacking energy: -105.644 Base-Backbone interact. energy: -0.042 local terms energy: -117.521617 where: bonds (distance) C4'-P energy: -24.780 bonds (distance) P-C4' energy: -18.952 flat angles C4'-P-C4' energy: -27.781 flat angles P-C4'-P energy: -18.544 tors. eta vs tors. theta energy: -27.466 Dist. restrs. and SS energy: 0.409 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 179 Temperature: 1.350000 Total energy: -351.364407 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -351.364407 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -351.419282 (E_RNA) where: Base-Base interactions energy: -235.760 where: short stacking energy: -111.459 Base-Backbone interact. energy: -0.064 local terms energy: -115.594809 where: bonds (distance) C4'-P energy: -23.389 bonds (distance) P-C4' energy: -22.953 flat angles C4'-P-C4' energy: -27.289 flat angles P-C4'-P energy: -13.493 tors. eta vs tors. theta energy: -28.471 Dist. restrs. and SS energy: 0.055 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 180 Temperature: 0.900000 Total energy: -467.631403 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -467.631403 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -467.695545 (E_RNA) where: Base-Base interactions energy: -316.651 where: short stacking energy: -147.731 Base-Backbone interact. energy: -0.298 local terms energy: -150.747210 where: bonds (distance) C4'-P energy: -23.091 bonds (distance) P-C4' energy: -28.297 flat angles C4'-P-C4' energy: -29.763 flat angles P-C4'-P energy: -23.683 tors. eta vs tors. theta energy: -45.913 Dist. restrs. and SS energy: 0.064 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 180 Temperature: 0.950000 Total energy: -459.000879 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -459.000879 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -461.455301 (E_RNA) where: Base-Base interactions energy: -312.823 where: short stacking energy: -145.300 Base-Backbone interact. energy: -0.002 local terms energy: -148.629977 where: bonds (distance) C4'-P energy: -28.958 bonds (distance) P-C4' energy: -28.934 flat angles C4'-P-C4' energy: -26.170 flat angles P-C4'-P energy: -20.974 tors. eta vs tors. theta energy: -43.593 Dist. restrs. and SS energy: 2.454 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 180 Temperature: 1.000000 Total energy: -451.047944 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -451.047944 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -451.141417 (E_RNA) where: Base-Base interactions energy: -305.306 where: short stacking energy: -140.282 Base-Backbone interact. energy: -0.586 local terms energy: -145.250165 where: bonds (distance) C4'-P energy: -22.552 bonds (distance) P-C4' energy: -27.514 flat angles C4'-P-C4' energy: -30.541 flat angles P-C4'-P energy: -22.288 tors. eta vs tors. theta energy: -42.356 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: 8 ===================================== Write number: 180 Temperature: 1.050000 Total energy: -438.690469 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -438.690469 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -438.956674 (E_RNA) where: Base-Base interactions energy: -300.018 where: short stacking energy: -137.739 Base-Backbone interact. energy: 0.586 local terms energy: -139.524276 where: bonds (distance) C4'-P energy: -22.628 bonds (distance) P-C4' energy: -21.974 flat angles C4'-P-C4' energy: -30.438 flat angles P-C4'-P energy: -21.804 tors. eta vs tors. theta energy: -42.681 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: 9 ===================================== Write number: 180 Temperature: 1.100000 Total energy: -435.075314 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -435.075314 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -435.621625 (E_RNA) where: Base-Base interactions energy: -299.805 where: short stacking energy: -124.754 Base-Backbone interact. energy: -0.414 local terms energy: -135.402568 where: bonds (distance) C4'-P energy: -22.627 bonds (distance) P-C4' energy: -25.746 flat angles C4'-P-C4' energy: -25.984 flat angles P-C4'-P energy: -21.229 tors. eta vs tors. theta energy: -39.818 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: 6, replica: 5 ===================================== Write number: 180 Temperature: 1.150000 Total energy: -393.061293 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -393.061293 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -393.305367 (E_RNA) where: Base-Base interactions energy: -254.667 where: short stacking energy: -116.156 Base-Backbone interact. energy: -0.107 local terms energy: -138.532103 where: bonds (distance) C4'-P energy: -23.471 bonds (distance) P-C4' energy: -27.652 flat angles C4'-P-C4' energy: -30.497 flat angles P-C4'-P energy: -20.135 tors. eta vs tors. theta energy: -36.777 Dist. restrs. and SS energy: 0.244 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 180 Temperature: 1.200000 Total energy: -366.758612 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -366.758612 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -367.025911 (E_RNA) where: Base-Base interactions energy: -236.698 where: short stacking energy: -118.876 Base-Backbone interact. energy: -0.398 local terms energy: -129.929220 where: bonds (distance) C4'-P energy: -23.307 bonds (distance) P-C4' energy: -29.435 flat angles C4'-P-C4' energy: -27.028 flat angles P-C4'-P energy: -14.685 tors. eta vs tors. theta energy: -35.474 Dist. restrs. and SS energy: 0.267 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 180 Temperature: 1.250000 Total energy: -372.881248 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -372.881248 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -375.643467 (E_RNA) where: Base-Base interactions energy: -260.432 where: short stacking energy: -122.013 Base-Backbone interact. energy: -0.512 local terms energy: -114.700187 where: bonds (distance) C4'-P energy: -16.696 bonds (distance) P-C4' energy: -22.732 flat angles C4'-P-C4' energy: -26.769 flat angles P-C4'-P energy: -11.942 tors. eta vs tors. theta energy: -36.561 Dist. restrs. and SS energy: 2.762 (S_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: -355.996274 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -355.996274 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -356.249635 (E_RNA) where: Base-Base interactions energy: -242.304 where: short stacking energy: -116.034 Base-Backbone interact. energy: -0.053 local terms energy: -113.893168 where: bonds (distance) C4'-P energy: -20.102 bonds (distance) P-C4' energy: -18.854 flat angles C4'-P-C4' energy: -26.823 flat angles P-C4'-P energy: -15.775 tors. eta vs tors. theta energy: -32.339 Dist. restrs. and SS energy: 0.253 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 180 Temperature: 1.350000 Total energy: -348.080984 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -348.080984 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -348.742785 (E_RNA) where: Base-Base interactions energy: -225.472 where: short stacking energy: -115.760 Base-Backbone interact. energy: -0.020 local terms energy: -123.250471 where: bonds (distance) C4'-P energy: -20.660 bonds (distance) P-C4' energy: -15.746 flat angles C4'-P-C4' energy: -27.493 flat angles P-C4'-P energy: -23.471 tors. eta vs tors. theta energy: -35.880 Dist. restrs. and SS energy: 0.662 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 181 Temperature: 0.900000 Total energy: -466.784345 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -466.784345 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -466.965523 (E_RNA) where: Base-Base interactions energy: -317.918 where: short stacking energy: -154.248 Base-Backbone interact. energy: -0.637 local terms energy: -148.409946 where: bonds (distance) C4'-P energy: -25.816 bonds (distance) P-C4' energy: -24.338 flat angles C4'-P-C4' energy: -31.578 flat angles P-C4'-P energy: -22.254 tors. eta vs tors. theta energy: -44.423 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: 4 ===================================== Write number: 181 Temperature: 0.950000 Total energy: -465.735053 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -465.735053 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -467.917640 (E_RNA) where: Base-Base interactions energy: -310.963 where: short stacking energy: -150.193 Base-Backbone interact. energy: -0.336 local terms energy: -156.619047 where: bonds (distance) C4'-P energy: -30.767 bonds (distance) P-C4' energy: -26.054 flat angles C4'-P-C4' energy: -30.107 flat angles P-C4'-P energy: -23.083 tors. eta vs tors. theta energy: -46.608 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: 3, replica: 2 ===================================== Write number: 181 Temperature: 1.000000 Total energy: -458.857979 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -458.857979 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -458.892848 (E_RNA) where: Base-Base interactions energy: -312.305 where: short stacking energy: -138.613 Base-Backbone interact. energy: -0.013 local terms energy: -146.575369 where: bonds (distance) C4'-P energy: -23.513 bonds (distance) P-C4' energy: -28.755 flat angles C4'-P-C4' energy: -30.644 flat angles P-C4'-P energy: -22.110 tors. eta vs tors. theta energy: -41.553 Dist. restrs. and SS energy: 0.035 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 181 Temperature: 1.050000 Total energy: -437.433090 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -437.433090 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -437.557841 (E_RNA) where: Base-Base interactions energy: -291.652 where: short stacking energy: -131.367 Base-Backbone interact. energy: 0.051 local terms energy: -145.957297 where: bonds (distance) C4'-P energy: -21.569 bonds (distance) P-C4' energy: -26.975 flat angles C4'-P-C4' energy: -31.294 flat angles P-C4'-P energy: -22.675 tors. eta vs tors. theta energy: -43.444 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: 8 ===================================== Write number: 181 Temperature: 1.100000 Total energy: -434.275674 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -434.275674 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -434.625895 (E_RNA) where: Base-Base interactions energy: -291.948 where: short stacking energy: -133.118 Base-Backbone interact. energy: -0.007 local terms energy: -142.671227 where: bonds (distance) C4'-P energy: -23.650 bonds (distance) P-C4' energy: -20.163 flat angles C4'-P-C4' energy: -31.717 flat angles P-C4'-P energy: -22.076 tors. eta vs tors. theta energy: -45.066 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: 1 ===================================== Write number: 181 Temperature: 1.150000 Total energy: -392.543256 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -392.543256 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -392.585548 (E_RNA) where: Base-Base interactions energy: -269.031 where: short stacking energy: -117.981 Base-Backbone interact. energy: -0.984 local terms energy: -122.571149 where: bonds (distance) C4'-P energy: -27.028 bonds (distance) P-C4' energy: -20.381 flat angles C4'-P-C4' energy: -29.171 flat angles P-C4'-P energy: -12.262 tors. eta vs tors. theta energy: -33.729 Dist. restrs. and SS energy: 0.042 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 181 Temperature: 1.200000 Total energy: -398.524695 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -398.524695 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -398.705105 (E_RNA) where: Base-Base interactions energy: -272.600 where: short stacking energy: -131.992 Base-Backbone interact. energy: -0.974 local terms energy: -125.130565 where: bonds (distance) C4'-P energy: -21.170 bonds (distance) P-C4' energy: -19.343 flat angles C4'-P-C4' energy: -24.921 flat angles P-C4'-P energy: -22.259 tors. eta vs tors. theta energy: -37.438 Dist. restrs. and SS energy: 0.180 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 181 Temperature: 1.250000 Total energy: -364.889153 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -364.889153 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -365.229996 (E_RNA) where: Base-Base interactions energy: -247.091 where: short stacking energy: -121.627 Base-Backbone interact. energy: -0.661 local terms energy: -117.477941 where: bonds (distance) C4'-P energy: -19.212 bonds (distance) P-C4' energy: -23.747 flat angles C4'-P-C4' energy: -21.134 flat angles P-C4'-P energy: -21.503 tors. eta vs tors. theta energy: -31.882 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: 7 ===================================== Write number: 181 Temperature: 1.300000 Total energy: -360.408419 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -360.408419 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -361.858981 (E_RNA) where: Base-Base interactions energy: -244.913 where: short stacking energy: -108.000 Base-Backbone interact. energy: -0.856 local terms energy: -116.089218 where: bonds (distance) C4'-P energy: -21.884 bonds (distance) P-C4' energy: -20.062 flat angles C4'-P-C4' energy: -24.643 flat angles P-C4'-P energy: -18.836 tors. eta vs tors. theta energy: -30.664 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: 10, replica: 10 ===================================== Write number: 181 Temperature: 1.350000 Total energy: -346.240327 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -346.240327 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -346.675229 (E_RNA) where: Base-Base interactions energy: -227.985 where: short stacking energy: -104.505 Base-Backbone interact. energy: -0.076 local terms energy: -118.614337 where: bonds (distance) C4'-P energy: -26.490 bonds (distance) P-C4' energy: -17.452 flat angles C4'-P-C4' energy: -29.263 flat angles P-C4'-P energy: -14.587 tors. eta vs tors. theta energy: -30.822 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: 1, replica: 3 ===================================== Write number: 182 Temperature: 0.900000 Total energy: -461.450715 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -461.450715 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -462.556192 (E_RNA) where: Base-Base interactions energy: -308.313 where: short stacking energy: -149.276 Base-Backbone interact. energy: -0.019 local terms energy: -154.224041 where: bonds (distance) C4'-P energy: -27.970 bonds (distance) P-C4' energy: -28.348 flat angles C4'-P-C4' energy: -32.306 flat angles P-C4'-P energy: -22.512 tors. eta vs tors. theta energy: -43.087 Dist. restrs. and SS energy: 1.105 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 182 Temperature: 0.950000 Total energy: -459.219405 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -459.219405 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -461.141530 (E_RNA) where: Base-Base interactions energy: -316.748 where: short stacking energy: -144.447 Base-Backbone interact. energy: -0.248 local terms energy: -144.146166 where: bonds (distance) C4'-P energy: -25.744 bonds (distance) P-C4' energy: -27.988 flat angles C4'-P-C4' energy: -31.392 flat angles P-C4'-P energy: -18.942 tors. eta vs tors. theta energy: -40.080 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: 3, replica: 2 ===================================== Write number: 182 Temperature: 1.000000 Total energy: -464.631353 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -464.631353 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -464.681258 (E_RNA) where: Base-Base interactions energy: -317.761 where: short stacking energy: -147.809 Base-Backbone interact. energy: 0.390 local terms energy: -147.310647 where: bonds (distance) C4'-P energy: -24.987 bonds (distance) P-C4' energy: -22.502 flat angles C4'-P-C4' energy: -32.991 flat angles P-C4'-P energy: -21.614 tors. eta vs tors. theta energy: -45.217 Dist. restrs. and SS energy: 0.050 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 182 Temperature: 1.050000 Total energy: -457.123835 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -457.123835 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -457.213688 (E_RNA) where: Base-Base interactions energy: -307.925 where: short stacking energy: -147.794 Base-Backbone interact. energy: -0.276 local terms energy: -149.012927 where: bonds (distance) C4'-P energy: -27.417 bonds (distance) P-C4' energy: -22.167 flat angles C4'-P-C4' energy: -31.532 flat angles P-C4'-P energy: -20.901 tors. eta vs tors. theta energy: -46.996 Dist. restrs. and SS energy: 0.090 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 182 Temperature: 1.100000 Total energy: -379.618072 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -379.618072 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -380.437099 (E_RNA) where: Base-Base interactions energy: -266.652 where: short stacking energy: -116.940 Base-Backbone interact. energy: -0.104 local terms energy: -113.681202 where: bonds (distance) C4'-P energy: -21.211 bonds (distance) P-C4' energy: -18.068 flat angles C4'-P-C4' energy: -28.031 flat angles P-C4'-P energy: -15.941 tors. eta vs tors. theta energy: -30.429 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: 6, replica: 8 ===================================== Write number: 182 Temperature: 1.150000 Total energy: -431.632008 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -431.632008 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -432.011685 (E_RNA) where: Base-Base interactions energy: -301.149 where: short stacking energy: -134.000 Base-Backbone interact. energy: -0.633 local terms energy: -130.230522 where: bonds (distance) C4'-P energy: -23.864 bonds (distance) P-C4' energy: -20.295 flat angles C4'-P-C4' energy: -29.842 flat angles P-C4'-P energy: -15.956 tors. eta vs tors. theta energy: -40.274 Dist. restrs. and SS energy: 0.380 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 182 Temperature: 1.200000 Total energy: -414.578673 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -414.578673 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -415.323735 (E_RNA) where: Base-Base interactions energy: -289.915 where: short stacking energy: -131.211 Base-Backbone interact. energy: -0.192 local terms energy: -125.216279 where: bonds (distance) C4'-P energy: -23.150 bonds (distance) P-C4' energy: -16.494 flat angles C4'-P-C4' energy: -31.160 flat angles P-C4'-P energy: -18.166 tors. eta vs tors. theta energy: -36.246 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: 182 Temperature: 1.250000 Total energy: -350.964874 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -350.964874 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -351.297550 (E_RNA) where: Base-Base interactions energy: -236.945 where: short stacking energy: -102.980 Base-Backbone interact. energy: -0.105 local terms energy: -114.247405 where: bonds (distance) C4'-P energy: -20.946 bonds (distance) P-C4' energy: -19.257 flat angles C4'-P-C4' energy: -28.752 flat angles P-C4'-P energy: -17.096 tors. eta vs tors. theta energy: -28.196 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: 9, replica: 7 ===================================== Write number: 182 Temperature: 1.300000 Total energy: -365.908519 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -365.908519 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -366.393856 (E_RNA) where: Base-Base interactions energy: -245.086 where: short stacking energy: -121.728 Base-Backbone interact. energy: -0.106 local terms energy: -121.201989 where: bonds (distance) C4'-P energy: -23.879 bonds (distance) P-C4' energy: -23.208 flat angles C4'-P-C4' energy: -24.141 flat angles P-C4'-P energy: -18.010 tors. eta vs tors. theta energy: -31.964 Dist. restrs. and SS energy: 0.485 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 182 Temperature: 1.350000 Total energy: -338.181387 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -338.181387 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -339.285277 (E_RNA) where: Base-Base interactions energy: -223.889 where: short stacking energy: -105.865 Base-Backbone interact. energy: -0.206 local terms energy: -115.190867 where: bonds (distance) C4'-P energy: -18.064 bonds (distance) P-C4' energy: -32.134 flat angles C4'-P-C4' energy: -21.062 flat angles P-C4'-P energy: -15.601 tors. eta vs tors. theta energy: -28.330 Dist. restrs. and SS energy: 1.104 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 183 Temperature: 0.900000 Total energy: -457.627131 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -457.627131 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -457.948594 (E_RNA) where: Base-Base interactions energy: -305.080 where: short stacking energy: -146.292 Base-Backbone interact. energy: -0.182 local terms energy: -152.686527 where: bonds (distance) C4'-P energy: -25.782 bonds (distance) P-C4' energy: -21.575 flat angles C4'-P-C4' energy: -32.302 flat angles P-C4'-P energy: -25.357 tors. eta vs tors. theta energy: -47.670 Dist. restrs. and SS energy: 0.321 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 183 Temperature: 0.950000 Total energy: -454.456674 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -454.456674 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -454.651853 (E_RNA) where: Base-Base interactions energy: -307.415 where: short stacking energy: -140.902 Base-Backbone interact. energy: -0.885 local terms energy: -146.352082 where: bonds (distance) C4'-P energy: -27.438 bonds (distance) P-C4' energy: -29.204 flat angles C4'-P-C4' energy: -31.374 flat angles P-C4'-P energy: -18.162 tors. eta vs tors. theta energy: -40.174 Dist. restrs. and SS energy: 0.195 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 183 Temperature: 1.000000 Total energy: -442.770882 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -442.770882 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -443.942708 (E_RNA) where: Base-Base interactions energy: -308.950 where: short stacking energy: -137.574 Base-Backbone interact. energy: 0.865 local terms energy: -135.857771 where: bonds (distance) C4'-P energy: -20.493 bonds (distance) P-C4' energy: -27.091 flat angles C4'-P-C4' energy: -29.025 flat angles P-C4'-P energy: -15.603 tors. eta vs tors. theta energy: -43.646 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: 4, replica: 9 ===================================== Write number: 183 Temperature: 1.050000 Total energy: -435.589355 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -435.589355 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -435.652699 (E_RNA) where: Base-Base interactions energy: -290.903 where: short stacking energy: -137.912 Base-Backbone interact. energy: -0.019 local terms energy: -144.730493 where: bonds (distance) C4'-P energy: -26.615 bonds (distance) P-C4' energy: -27.207 flat angles C4'-P-C4' energy: -29.553 flat angles P-C4'-P energy: -20.923 tors. eta vs tors. theta energy: -40.434 Dist. restrs. and SS energy: 0.063 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 183 Temperature: 1.100000 Total energy: -417.543738 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -417.543738 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -418.348262 (E_RNA) where: Base-Base interactions energy: -289.473 where: short stacking energy: -126.135 Base-Backbone interact. energy: -0.005 local terms energy: -128.870406 where: bonds (distance) C4'-P energy: -20.485 bonds (distance) P-C4' energy: -26.658 flat angles C4'-P-C4' energy: -27.261 flat angles P-C4'-P energy: -17.626 tors. eta vs tors. theta energy: -36.841 Dist. restrs. and SS energy: 0.805 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 183 Temperature: 1.150000 Total energy: -427.688937 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -427.688937 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -427.872100 (E_RNA) where: Base-Base interactions energy: -293.897 where: short stacking energy: -134.687 Base-Backbone interact. energy: -1.058 local terms energy: -132.916773 where: bonds (distance) C4'-P energy: -26.610 bonds (distance) P-C4' energy: -21.464 flat angles C4'-P-C4' energy: -27.600 flat angles P-C4'-P energy: -18.924 tors. eta vs tors. theta energy: -38.318 Dist. restrs. and SS energy: 0.183 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 183 Temperature: 1.200000 Total energy: -439.983636 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -439.983636 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -440.231625 (E_RNA) where: Base-Base interactions energy: -306.946 where: short stacking energy: -138.439 Base-Backbone interact. energy: -0.253 local terms energy: -133.032425 where: bonds (distance) C4'-P energy: -22.609 bonds (distance) P-C4' energy: -22.008 flat angles C4'-P-C4' energy: -28.814 flat angles P-C4'-P energy: -20.764 tors. eta vs tors. theta energy: -38.837 Dist. restrs. and SS energy: 0.248 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 183 Temperature: 1.250000 Total energy: -398.280519 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -398.280519 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -399.227546 (E_RNA) where: Base-Base interactions energy: -263.086 where: short stacking energy: -129.925 Base-Backbone interact. energy: -0.189 local terms energy: -135.952293 where: bonds (distance) C4'-P energy: -25.982 bonds (distance) P-C4' energy: -23.006 flat angles C4'-P-C4' energy: -28.578 flat angles P-C4'-P energy: -19.718 tors. eta vs tors. theta energy: -38.667 Dist. restrs. and SS energy: 0.947 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 183 Temperature: 1.300000 Total energy: -363.101145 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -363.101145 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -363.755165 (E_RNA) where: Base-Base interactions energy: -245.291 where: short stacking energy: -111.270 Base-Backbone interact. energy: 1.823 local terms energy: -120.287047 where: bonds (distance) C4'-P energy: -20.468 bonds (distance) P-C4' energy: -20.731 flat angles C4'-P-C4' energy: -30.720 flat angles P-C4'-P energy: -18.093 tors. eta vs tors. theta energy: -30.275 Dist. restrs. and SS energy: 0.654 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 183 Temperature: 1.350000 Total energy: -339.657586 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -339.657586 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -340.068004 (E_RNA) where: Base-Base interactions energy: -222.516 where: short stacking energy: -100.284 Base-Backbone interact. energy: -0.251 local terms energy: -117.301413 where: bonds (distance) C4'-P energy: -23.574 bonds (distance) P-C4' energy: -25.107 flat angles C4'-P-C4' energy: -29.387 flat angles P-C4'-P energy: -12.003 tors. eta vs tors. theta energy: -27.230 Dist. restrs. and SS energy: 0.410 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 184 Temperature: 0.900000 Total energy: -462.773005 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -462.773005 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -462.800001 (E_RNA) where: Base-Base interactions energy: -312.733 where: short stacking energy: -157.528 Base-Backbone interact. energy: -0.177 local terms energy: -149.890051 where: bonds (distance) C4'-P energy: -24.457 bonds (distance) P-C4' energy: -28.008 flat angles C4'-P-C4' energy: -29.896 flat angles P-C4'-P energy: -21.554 tors. eta vs tors. theta energy: -45.975 Dist. restrs. and SS energy: 0.027 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 184 Temperature: 0.950000 Total energy: -453.550984 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -453.550984 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -453.728108 (E_RNA) where: Base-Base interactions energy: -305.653 where: short stacking energy: -151.351 Base-Backbone interact. energy: -0.109 local terms energy: -147.966572 where: bonds (distance) C4'-P energy: -24.017 bonds (distance) P-C4' energy: -30.631 flat angles C4'-P-C4' energy: -29.977 flat angles P-C4'-P energy: -19.377 tors. eta vs tors. theta energy: -43.964 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: 9 ===================================== Write number: 184 Temperature: 1.000000 Total energy: -449.601045 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -449.601045 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -449.889468 (E_RNA) where: Base-Base interactions energy: -300.486 where: short stacking energy: -140.061 Base-Backbone interact. energy: 1.767 local terms energy: -151.170249 where: bonds (distance) C4'-P energy: -26.110 bonds (distance) P-C4' energy: -31.352 flat angles C4'-P-C4' energy: -28.630 flat angles P-C4'-P energy: -19.562 tors. eta vs tors. theta energy: -45.516 Dist. restrs. and SS energy: 0.288 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 184 Temperature: 1.050000 Total energy: -422.734986 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -422.734986 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -422.922451 (E_RNA) where: Base-Base interactions energy: -286.817 where: short stacking energy: -124.703 Base-Backbone interact. energy: -0.036 local terms energy: -136.069274 where: bonds (distance) C4'-P energy: -26.559 bonds (distance) P-C4' energy: -23.894 flat angles C4'-P-C4' energy: -28.036 flat angles P-C4'-P energy: -22.048 tors. eta vs tors. theta energy: -35.533 Dist. restrs. and SS energy: 0.187 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 184 Temperature: 1.100000 Total energy: -433.648494 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -433.648494 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -433.817010 (E_RNA) where: Base-Base interactions energy: -300.893 where: short stacking energy: -139.753 Base-Backbone interact. energy: -0.089 local terms energy: -132.834651 where: bonds (distance) C4'-P energy: -21.543 bonds (distance) P-C4' energy: -20.493 flat angles C4'-P-C4' energy: -29.324 flat angles P-C4'-P energy: -18.410 tors. eta vs tors. theta energy: -43.064 Dist. restrs. and SS energy: 0.169 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 184 Temperature: 1.150000 Total energy: -437.865862 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -437.865862 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -439.625934 (E_RNA) where: Base-Base interactions energy: -295.556 where: short stacking energy: -133.607 Base-Backbone interact. energy: -0.016 local terms energy: -144.053783 where: bonds (distance) C4'-P energy: -25.173 bonds (distance) P-C4' energy: -27.654 flat angles C4'-P-C4' energy: -26.437 flat angles P-C4'-P energy: -21.668 tors. eta vs tors. theta energy: -43.123 Dist. restrs. and SS energy: 1.760 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 184 Temperature: 1.200000 Total energy: -420.385799 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -420.385799 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -420.449682 (E_RNA) where: Base-Base interactions energy: -301.322 where: short stacking energy: -123.499 Base-Backbone interact. energy: -1.035 local terms energy: -118.092664 where: bonds (distance) C4'-P energy: -19.162 bonds (distance) P-C4' energy: -23.195 flat angles C4'-P-C4' energy: -25.960 flat angles P-C4'-P energy: -16.207 tors. eta vs tors. theta energy: -33.568 Dist. restrs. and SS energy: 0.064 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 184 Temperature: 1.250000 Total energy: -399.262549 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -399.262549 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -399.711710 (E_RNA) where: Base-Base interactions energy: -280.769 where: short stacking energy: -131.155 Base-Backbone interact. energy: -0.020 local terms energy: -118.923387 where: bonds (distance) C4'-P energy: -14.814 bonds (distance) P-C4' energy: -22.192 flat angles C4'-P-C4' energy: -24.518 flat angles P-C4'-P energy: -19.344 tors. eta vs tors. theta energy: -38.055 Dist. restrs. and SS energy: 0.449 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 184 Temperature: 1.300000 Total energy: -359.974377 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -359.974377 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -360.052891 (E_RNA) where: Base-Base interactions energy: -238.923 where: short stacking energy: -101.223 Base-Backbone interact. energy: -0.143 local terms energy: -120.986558 where: bonds (distance) C4'-P energy: -18.295 bonds (distance) P-C4' energy: -24.700 flat angles C4'-P-C4' energy: -24.282 flat angles P-C4'-P energy: -19.979 tors. eta vs tors. theta energy: -33.731 Dist. restrs. and SS energy: 0.079 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 184 Temperature: 1.350000 Total energy: -321.220573 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -321.220573 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -321.590785 (E_RNA) where: Base-Base interactions energy: -212.274 where: short stacking energy: -92.228 Base-Backbone interact. energy: -0.331 local terms energy: -108.986247 where: bonds (distance) C4'-P energy: -20.864 bonds (distance) P-C4' energy: -25.381 flat angles C4'-P-C4' energy: -19.573 flat angles P-C4'-P energy: -17.759 tors. eta vs tors. theta energy: -25.409 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: 3 ===================================== Write number: 185 Temperature: 0.900000 Total energy: -467.993390 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -467.993390 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -468.231405 (E_RNA) where: Base-Base interactions energy: -311.154 where: short stacking energy: -146.859 Base-Backbone interact. energy: -0.462 local terms energy: -156.615589 where: bonds (distance) C4'-P energy: -26.019 bonds (distance) P-C4' energy: -29.475 flat angles C4'-P-C4' energy: -32.491 flat angles P-C4'-P energy: -22.636 tors. eta vs tors. theta energy: -45.995 Dist. restrs. and SS energy: 0.238 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 185 Temperature: 0.950000 Total energy: -479.764038 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -479.764038 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.180561 (E_RNA) where: Base-Base interactions energy: -331.364 where: short stacking energy: -144.017 Base-Backbone interact. energy: -0.103 local terms energy: -148.713793 where: bonds (distance) C4'-P energy: -25.493 bonds (distance) P-C4' energy: -28.510 flat angles C4'-P-C4' energy: -34.130 flat angles P-C4'-P energy: -20.574 tors. eta vs tors. theta energy: -40.006 Dist. restrs. and SS energy: 0.417 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 185 Temperature: 1.000000 Total energy: -458.377274 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -458.377274 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -460.476408 (E_RNA) where: Base-Base interactions energy: -313.654 where: short stacking energy: -140.987 Base-Backbone interact. energy: -0.008 local terms energy: -146.814600 where: bonds (distance) C4'-P energy: -23.732 bonds (distance) P-C4' energy: -31.758 flat angles C4'-P-C4' energy: -30.897 flat angles P-C4'-P energy: -15.659 tors. eta vs tors. theta energy: -44.768 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: 4, replica: 4 ===================================== Write number: 185 Temperature: 1.050000 Total energy: -437.474146 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -437.474146 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -437.724364 (E_RNA) where: Base-Base interactions energy: -305.653 where: short stacking energy: -132.932 Base-Backbone interact. energy: 0.193 local terms energy: -132.264488 where: bonds (distance) C4'-P energy: -26.592 bonds (distance) P-C4' energy: -24.030 flat angles C4'-P-C4' energy: -29.162 flat angles P-C4'-P energy: -18.731 tors. eta vs tors. theta energy: -33.749 Dist. restrs. and SS energy: 0.250 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 185 Temperature: 1.100000 Total energy: -423.481068 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -423.481068 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -423.649179 (E_RNA) where: Base-Base interactions energy: -291.633 where: short stacking energy: -126.096 Base-Backbone interact. energy: -0.613 local terms energy: -131.402814 where: bonds (distance) C4'-P energy: -27.440 bonds (distance) P-C4' energy: -24.131 flat angles C4'-P-C4' energy: -25.085 flat angles P-C4'-P energy: -22.702 tors. eta vs tors. theta energy: -32.045 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: 5 ===================================== Write number: 185 Temperature: 1.150000 Total energy: -397.064022 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -397.064022 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -397.673295 (E_RNA) where: Base-Base interactions energy: -263.168 where: short stacking energy: -102.777 Base-Backbone interact. energy: -0.071 local terms energy: -134.435181 where: bonds (distance) C4'-P energy: -23.279 bonds (distance) P-C4' energy: -31.578 flat angles C4'-P-C4' energy: -29.865 flat angles P-C4'-P energy: -15.691 tors. eta vs tors. theta energy: -34.022 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: 7, replica: 8 ===================================== Write number: 185 Temperature: 1.200000 Total energy: -407.788084 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -407.788084 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -408.085255 (E_RNA) where: Base-Base interactions energy: -285.750 where: short stacking energy: -123.517 Base-Backbone interact. energy: -0.177 local terms energy: -122.158643 where: bonds (distance) C4'-P energy: -20.437 bonds (distance) P-C4' energy: -25.825 flat angles C4'-P-C4' energy: -24.490 flat angles P-C4'-P energy: -18.294 tors. eta vs tors. theta energy: -33.113 Dist. restrs. and SS energy: 0.297 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 185 Temperature: 1.250000 Total energy: -389.862111 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -389.862111 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -390.112814 (E_RNA) where: Base-Base interactions energy: -263.819 where: short stacking energy: -121.735 Base-Backbone interact. energy: -0.189 local terms energy: -126.104929 where: bonds (distance) C4'-P energy: -23.955 bonds (distance) P-C4' energy: -24.631 flat angles C4'-P-C4' energy: -23.776 flat angles P-C4'-P energy: -17.488 tors. eta vs tors. theta energy: -36.256 Dist. restrs. and SS energy: 0.251 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 185 Temperature: 1.300000 Total energy: -352.630123 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -352.630123 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -353.077377 (E_RNA) where: Base-Base interactions energy: -239.129 where: short stacking energy: -103.608 Base-Backbone interact. energy: -1.066 local terms energy: -112.882106 where: bonds (distance) C4'-P energy: -24.104 bonds (distance) P-C4' energy: -22.936 flat angles C4'-P-C4' energy: -24.899 flat angles P-C4'-P energy: -10.942 tors. eta vs tors. theta energy: -30.001 Dist. restrs. and SS energy: 0.447 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 185 Temperature: 1.350000 Total energy: -340.261470 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -340.261470 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -340.553211 (E_RNA) where: Base-Base interactions energy: -232.604 where: short stacking energy: -109.033 Base-Backbone interact. energy: -1.506 local terms energy: -106.442840 where: bonds (distance) C4'-P energy: -19.468 bonds (distance) P-C4' energy: -13.854 flat angles C4'-P-C4' energy: -20.926 flat angles P-C4'-P energy: -21.965 tors. eta vs tors. theta energy: -30.229 Dist. restrs. and SS energy: 0.292 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 186 Temperature: 0.900000 Total energy: -478.178925 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -478.178925 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.597502 (E_RNA) where: Base-Base interactions energy: -338.732 where: short stacking energy: -140.146 Base-Backbone interact. energy: -0.254 local terms energy: -139.611674 where: bonds (distance) C4'-P energy: -24.852 bonds (distance) P-C4' energy: -23.320 flat angles C4'-P-C4' energy: -31.727 flat angles P-C4'-P energy: -20.637 tors. eta vs tors. theta energy: -39.075 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: 2, replica: 3 ===================================== Write number: 186 Temperature: 0.950000 Total energy: -465.943510 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -465.943510 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -466.300432 (E_RNA) where: Base-Base interactions energy: -312.449 where: short stacking energy: -151.885 Base-Backbone interact. energy: -0.002 local terms energy: -153.848832 where: bonds (distance) C4'-P energy: -28.213 bonds (distance) P-C4' energy: -30.845 flat angles C4'-P-C4' energy: -29.019 flat angles P-C4'-P energy: -22.304 tors. eta vs tors. theta energy: -43.468 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: 3, replica: 4 ===================================== Write number: 186 Temperature: 1.000000 Total energy: -453.131439 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -453.131439 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -453.434163 (E_RNA) where: Base-Base interactions energy: -300.585 where: short stacking energy: -138.193 Base-Backbone interact. energy: -0.341 local terms energy: -152.508207 where: bonds (distance) C4'-P energy: -30.552 bonds (distance) P-C4' energy: -23.757 flat angles C4'-P-C4' energy: -31.392 flat angles P-C4'-P energy: -23.385 tors. eta vs tors. theta energy: -43.422 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: 9 ===================================== Write number: 186 Temperature: 1.050000 Total energy: -438.305249 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -438.305249 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -439.932454 (E_RNA) where: Base-Base interactions energy: -302.485 where: short stacking energy: -138.863 Base-Backbone interact. energy: -0.002 local terms energy: -137.446237 where: bonds (distance) C4'-P energy: -22.018 bonds (distance) P-C4' energy: -26.593 flat angles C4'-P-C4' energy: -27.767 flat angles P-C4'-P energy: -17.017 tors. eta vs tors. theta energy: -44.052 Dist. restrs. and SS energy: 1.627 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 186 Temperature: 1.100000 Total energy: -443.113251 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -443.113251 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -443.252499 (E_RNA) where: Base-Base interactions energy: -316.671 where: short stacking energy: -121.816 Base-Backbone interact. energy: 1.619 local terms energy: -128.200055 where: bonds (distance) C4'-P energy: -23.730 bonds (distance) P-C4' energy: -23.496 flat angles C4'-P-C4' energy: -26.009 flat angles P-C4'-P energy: -21.217 tors. eta vs tors. theta energy: -33.748 Dist. restrs. and SS energy: 0.139 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 186 Temperature: 1.150000 Total energy: -388.568625 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -388.568625 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -388.848105 (E_RNA) where: Base-Base interactions energy: -253.088 where: short stacking energy: -122.998 Base-Backbone interact. energy: 1.133 local terms energy: -136.893209 where: bonds (distance) C4'-P energy: -25.092 bonds (distance) P-C4' energy: -31.900 flat angles C4'-P-C4' energy: -26.553 flat angles P-C4'-P energy: -18.170 tors. eta vs tors. theta energy: -35.179 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: 8 ===================================== Write number: 186 Temperature: 1.200000 Total energy: -395.331835 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -395.331835 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -395.535451 (E_RNA) where: Base-Base interactions energy: -255.727 where: short stacking energy: -132.253 Base-Backbone interact. energy: -0.005 local terms energy: -139.803695 where: bonds (distance) C4'-P energy: -22.986 bonds (distance) P-C4' energy: -28.459 flat angles C4'-P-C4' energy: -26.539 flat angles P-C4'-P energy: -19.103 tors. eta vs tors. theta energy: -42.716 Dist. restrs. and SS energy: 0.204 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 186 Temperature: 1.250000 Total energy: -401.953178 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -401.953178 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -403.189191 (E_RNA) where: Base-Base interactions energy: -272.494 where: short stacking energy: -115.994 Base-Backbone interact. energy: -0.050 local terms energy: -130.644915 where: bonds (distance) C4'-P energy: -22.044 bonds (distance) P-C4' energy: -23.817 flat angles C4'-P-C4' energy: -25.979 flat angles P-C4'-P energy: -16.840 tors. eta vs tors. theta energy: -41.964 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: 9, replica: 6 ===================================== Write number: 186 Temperature: 1.300000 Total energy: -373.989423 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -373.989423 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -375.573623 (E_RNA) where: Base-Base interactions energy: -259.595 where: short stacking energy: -114.737 Base-Backbone interact. energy: -0.105 local terms energy: -115.872991 where: bonds (distance) C4'-P energy: -21.967 bonds (distance) P-C4' energy: -16.953 flat angles C4'-P-C4' energy: -27.192 flat angles P-C4'-P energy: -16.009 tors. eta vs tors. theta energy: -33.753 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: 10, replica: 10 ===================================== Write number: 186 Temperature: 1.350000 Total energy: -344.825883 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -344.825883 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -345.724520 (E_RNA) where: Base-Base interactions energy: -228.922 where: short stacking energy: -96.372 Base-Backbone interact. energy: -0.277 local terms energy: -116.525832 where: bonds (distance) C4'-P energy: -23.612 bonds (distance) P-C4' energy: -25.608 flat angles C4'-P-C4' energy: -27.303 flat angles P-C4'-P energy: -10.959 tors. eta vs tors. theta energy: -29.044 Dist. restrs. and SS energy: 0.899 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 187 Temperature: 0.900000 Total energy: -479.361333 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -479.361333 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.507169 (E_RNA) where: Base-Base interactions energy: -332.773 where: short stacking energy: -141.034 Base-Backbone interact. energy: -0.117 local terms energy: -146.617279 where: bonds (distance) C4'-P energy: -23.652 bonds (distance) P-C4' energy: -32.154 flat angles C4'-P-C4' energy: -29.849 flat angles P-C4'-P energy: -20.550 tors. eta vs tors. theta energy: -40.412 Dist. restrs. and SS energy: 0.146 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 187 Temperature: 0.950000 Total energy: -472.337935 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -472.337935 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -472.438605 (E_RNA) where: Base-Base interactions energy: -322.972 where: short stacking energy: -147.757 Base-Backbone interact. energy: -0.431 local terms energy: -149.035240 where: bonds (distance) C4'-P energy: -29.089 bonds (distance) P-C4' energy: -25.305 flat angles C4'-P-C4' energy: -27.436 flat angles P-C4'-P energy: -24.112 tors. eta vs tors. theta energy: -43.093 Dist. restrs. and SS energy: 0.101 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 187 Temperature: 1.000000 Total energy: -449.815168 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -449.815168 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -449.982481 (E_RNA) where: Base-Base interactions energy: -299.046 where: short stacking energy: -144.760 Base-Backbone interact. energy: -0.005 local terms energy: -150.931347 where: bonds (distance) C4'-P energy: -26.087 bonds (distance) P-C4' energy: -28.387 flat angles C4'-P-C4' energy: -29.748 flat angles P-C4'-P energy: -21.700 tors. eta vs tors. theta energy: -45.009 Dist. restrs. and SS energy: 0.167 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 187 Temperature: 1.050000 Total energy: -445.851206 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -445.851206 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -446.569915 (E_RNA) where: Base-Base interactions energy: -307.779 where: short stacking energy: -124.088 Base-Backbone interact. energy: 0.437 local terms energy: -139.228156 where: bonds (distance) C4'-P energy: -25.316 bonds (distance) P-C4' energy: -25.348 flat angles C4'-P-C4' energy: -30.907 flat angles P-C4'-P energy: -20.860 tors. eta vs tors. theta energy: -36.798 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: 5, replica: 9 ===================================== Write number: 187 Temperature: 1.100000 Total energy: -434.143041 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -434.143041 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -434.533963 (E_RNA) where: Base-Base interactions energy: -293.921 where: short stacking energy: -135.156 Base-Backbone interact. energy: -0.434 local terms energy: -140.179268 where: bonds (distance) C4'-P energy: -26.555 bonds (distance) P-C4' energy: -24.292 flat angles C4'-P-C4' energy: -26.807 flat angles P-C4'-P energy: -18.466 tors. eta vs tors. theta energy: -44.058 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: 8 ===================================== Write number: 187 Temperature: 1.150000 Total energy: -413.402371 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -413.402371 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -414.177113 (E_RNA) where: Base-Base interactions energy: -278.818 where: short stacking energy: -132.994 Base-Backbone interact. energy: -0.313 local terms energy: -135.046060 where: bonds (distance) C4'-P energy: -25.583 bonds (distance) P-C4' energy: -25.176 flat angles C4'-P-C4' energy: -26.227 flat angles P-C4'-P energy: -19.886 tors. eta vs tors. theta energy: -38.173 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: 7, replica: 5 ===================================== Write number: 187 Temperature: 1.200000 Total energy: -415.663910 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -415.663910 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -415.750572 (E_RNA) where: Base-Base interactions energy: -284.223 where: short stacking energy: -134.377 Base-Backbone interact. energy: -0.077 local terms energy: -131.450491 where: bonds (distance) C4'-P energy: -21.788 bonds (distance) P-C4' energy: -24.555 flat angles C4'-P-C4' energy: -29.408 flat angles P-C4'-P energy: -17.848 tors. eta vs tors. theta energy: -37.851 Dist. restrs. and SS energy: 0.087 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 187 Temperature: 1.250000 Total energy: -411.865332 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -411.865332 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -413.347109 (E_RNA) where: Base-Base interactions energy: -288.689 where: short stacking energy: -116.305 Base-Backbone interact. energy: -0.076 local terms energy: -124.581881 where: bonds (distance) C4'-P energy: -21.262 bonds (distance) P-C4' energy: -24.370 flat angles C4'-P-C4' energy: -24.576 flat angles P-C4'-P energy: -20.223 tors. eta vs tors. theta energy: -34.151 Dist. restrs. and SS energy: 1.482 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 187 Temperature: 1.300000 Total energy: -420.592526 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -420.592526 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -422.336742 (E_RNA) where: Base-Base interactions energy: -287.602 where: short stacking energy: -132.607 Base-Backbone interact. energy: -0.412 local terms energy: -134.322579 where: bonds (distance) C4'-P energy: -17.299 bonds (distance) P-C4' energy: -25.156 flat angles C4'-P-C4' energy: -26.693 flat angles P-C4'-P energy: -22.105 tors. eta vs tors. theta energy: -43.070 Dist. restrs. and SS energy: 1.744 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 187 Temperature: 1.350000 Total energy: -356.187400 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -356.187400 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -356.275765 (E_RNA) where: Base-Base interactions energy: -230.598 where: short stacking energy: -91.678 Base-Backbone interact. energy: -0.091 local terms energy: -125.587283 where: bonds (distance) C4'-P energy: -23.842 bonds (distance) P-C4' energy: -20.746 flat angles C4'-P-C4' energy: -30.215 flat angles P-C4'-P energy: -23.680 tors. eta vs tors. theta energy: -27.105 Dist. restrs. and SS energy: 0.088 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 188 Temperature: 0.900000 Total energy: -465.352814 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -465.352814 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -465.918416 (E_RNA) where: Base-Base interactions energy: -307.864 where: short stacking energy: -141.667 Base-Backbone interact. energy: -1.604 local terms energy: -156.450195 where: bonds (distance) C4'-P energy: -31.338 bonds (distance) P-C4' energy: -28.104 flat angles C4'-P-C4' energy: -31.478 flat angles P-C4'-P energy: -18.913 tors. eta vs tors. theta energy: -46.617 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: 2, replica: 2 ===================================== Write number: 188 Temperature: 0.950000 Total energy: -471.798985 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -471.798985 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -471.803409 (E_RNA) where: Base-Base interactions energy: -319.390 where: short stacking energy: -136.427 Base-Backbone interact. energy: -0.337 local terms energy: -152.076271 where: bonds (distance) C4'-P energy: -27.525 bonds (distance) P-C4' energy: -30.204 flat angles C4'-P-C4' energy: -27.768 flat angles P-C4'-P energy: -25.303 tors. eta vs tors. theta energy: -41.276 Dist. restrs. and SS energy: 0.004 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 188 Temperature: 1.000000 Total energy: -457.438352 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -457.438352 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -457.509578 (E_RNA) where: Base-Base interactions energy: -314.480 where: short stacking energy: -138.398 Base-Backbone interact. energy: -0.343 local terms energy: -142.686430 where: bonds (distance) C4'-P energy: -25.202 bonds (distance) P-C4' energy: -29.765 flat angles C4'-P-C4' energy: -28.080 flat angles P-C4'-P energy: -17.738 tors. eta vs tors. theta energy: -41.901 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: 4 ===================================== Write number: 188 Temperature: 1.050000 Total energy: -444.346962 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -444.346962 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -444.827317 (E_RNA) where: Base-Base interactions energy: -305.177 where: short stacking energy: -133.887 Base-Backbone interact. energy: -0.113 local terms energy: -139.537125 where: bonds (distance) C4'-P energy: -24.002 bonds (distance) P-C4' energy: -28.514 flat angles C4'-P-C4' energy: -29.898 flat angles P-C4'-P energy: -19.183 tors. eta vs tors. theta energy: -37.940 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: 8 ===================================== Write number: 188 Temperature: 1.100000 Total energy: -433.836722 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -433.836722 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -434.034991 (E_RNA) where: Base-Base interactions energy: -290.019 where: short stacking energy: -140.305 Base-Backbone interact. energy: -0.015 local terms energy: -144.000715 where: bonds (distance) C4'-P energy: -28.484 bonds (distance) P-C4' energy: -26.283 flat angles C4'-P-C4' energy: -25.463 flat angles P-C4'-P energy: -21.148 tors. eta vs tors. theta energy: -42.622 Dist. restrs. and SS energy: 0.198 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 188 Temperature: 1.150000 Total energy: -408.602570 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -408.602570 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -408.686789 (E_RNA) where: Base-Base interactions energy: -281.966 where: short stacking energy: -122.218 Base-Backbone interact. energy: -0.325 local terms energy: -126.396008 where: bonds (distance) C4'-P energy: -23.998 bonds (distance) P-C4' energy: -21.076 flat angles C4'-P-C4' energy: -28.966 flat angles P-C4'-P energy: -22.405 tors. eta vs tors. theta energy: -29.950 Dist. restrs. and SS energy: 0.084 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 188 Temperature: 1.200000 Total energy: -399.994044 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -399.994044 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -400.441581 (E_RNA) where: Base-Base interactions energy: -261.478 where: short stacking energy: -126.672 Base-Backbone interact. energy: -0.477 local terms energy: -138.487204 where: bonds (distance) C4'-P energy: -24.207 bonds (distance) P-C4' energy: -20.573 flat angles C4'-P-C4' energy: -29.025 flat angles P-C4'-P energy: -23.443 tors. eta vs tors. theta energy: -41.240 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: 8, replica: 6 ===================================== Write number: 188 Temperature: 1.250000 Total energy: -370.389192 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -370.389192 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -370.965465 (E_RNA) where: Base-Base interactions energy: -249.251 where: short stacking energy: -123.925 Base-Backbone interact. energy: -0.678 local terms energy: -121.036154 where: bonds (distance) C4'-P energy: -20.368 bonds (distance) P-C4' energy: -24.884 flat angles C4'-P-C4' energy: -27.202 flat angles P-C4'-P energy: -14.278 tors. eta vs tors. theta energy: -34.304 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: 9, replica: 10 ===================================== Write number: 188 Temperature: 1.300000 Total energy: -387.593546 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -387.593546 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -388.302081 (E_RNA) where: Base-Base interactions energy: -264.629 where: short stacking energy: -116.397 Base-Backbone interact. energy: -0.307 local terms energy: -123.365536 where: bonds (distance) C4'-P energy: -22.809 bonds (distance) P-C4' energy: -19.178 flat angles C4'-P-C4' energy: -31.176 flat angles P-C4'-P energy: -16.345 tors. eta vs tors. theta energy: -33.858 Dist. restrs. and SS energy: 0.709 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 188 Temperature: 1.350000 Total energy: -362.840218 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -362.840218 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -364.933058 (E_RNA) where: Base-Base interactions energy: -241.802 where: short stacking energy: -101.925 Base-Backbone interact. energy: -0.169 local terms energy: -122.961646 where: bonds (distance) C4'-P energy: -24.105 bonds (distance) P-C4' energy: -21.745 flat angles C4'-P-C4' energy: -22.548 flat angles P-C4'-P energy: -20.505 tors. eta vs tors. theta energy: -34.058 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: 3 ===================================== Write number: 189 Temperature: 0.900000 Total energy: -463.846946 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -463.846946 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -463.998061 (E_RNA) where: Base-Base interactions energy: -318.982 where: short stacking energy: -154.371 Base-Backbone interact. energy: -0.464 local terms energy: -144.551680 where: bonds (distance) C4'-P energy: -28.521 bonds (distance) P-C4' energy: -24.450 flat angles C4'-P-C4' energy: -26.642 flat angles P-C4'-P energy: -21.874 tors. eta vs tors. theta energy: -43.065 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: 189 Temperature: 0.950000 Total energy: -453.586721 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -453.586721 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -453.753214 (E_RNA) where: Base-Base interactions energy: -307.091 where: short stacking energy: -128.650 Base-Backbone interact. energy: -0.316 local terms energy: -146.346448 where: bonds (distance) C4'-P energy: -25.665 bonds (distance) P-C4' energy: -25.808 flat angles C4'-P-C4' energy: -32.787 flat angles P-C4'-P energy: -22.922 tors. eta vs tors. theta energy: -39.165 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: 2 ===================================== Write number: 189 Temperature: 1.000000 Total energy: -455.723231 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -455.723231 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -455.754810 (E_RNA) where: Base-Base interactions energy: -310.808 where: short stacking energy: -141.180 Base-Backbone interact. energy: -0.507 local terms energy: -144.440139 where: bonds (distance) C4'-P energy: -27.864 bonds (distance) P-C4' energy: -25.986 flat angles C4'-P-C4' energy: -27.165 flat angles P-C4'-P energy: -21.956 tors. eta vs tors. theta energy: -41.470 Dist. restrs. and SS energy: 0.032 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 189 Temperature: 1.050000 Total energy: -453.017147 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -453.017147 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -453.497124 (E_RNA) where: Base-Base interactions energy: -306.062 where: short stacking energy: -139.623 Base-Backbone interact. energy: 0.037 local terms energy: -147.471972 where: bonds (distance) C4'-P energy: -23.866 bonds (distance) P-C4' energy: -29.026 flat angles C4'-P-C4' energy: -30.876 flat angles P-C4'-P energy: -24.675 tors. eta vs tors. theta energy: -39.028 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: 8 ===================================== Write number: 189 Temperature: 1.100000 Total energy: -433.342664 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -433.342664 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -435.108745 (E_RNA) where: Base-Base interactions energy: -300.617 where: short stacking energy: -135.722 Base-Backbone interact. energy: -0.280 local terms energy: -134.211147 where: bonds (distance) C4'-P energy: -23.895 bonds (distance) P-C4' energy: -24.095 flat angles C4'-P-C4' energy: -28.696 flat angles P-C4'-P energy: -15.084 tors. eta vs tors. theta energy: -42.440 Dist. restrs. and SS energy: 1.766 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 189 Temperature: 1.150000 Total energy: -431.535726 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -431.535726 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -431.913875 (E_RNA) where: Base-Base interactions energy: -288.950 where: short stacking energy: -134.260 Base-Backbone interact. energy: -0.018 local terms energy: -142.946008 where: bonds (distance) C4'-P energy: -23.076 bonds (distance) P-C4' energy: -22.017 flat angles C4'-P-C4' energy: -32.718 flat angles P-C4'-P energy: -21.849 tors. eta vs tors. theta energy: -43.286 Dist. restrs. and SS energy: 0.378 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 189 Temperature: 1.200000 Total energy: -393.314561 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -393.314561 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -393.428383 (E_RNA) where: Base-Base interactions energy: -259.641 where: short stacking energy: -120.303 Base-Backbone interact. energy: -0.031 local terms energy: -133.756422 where: bonds (distance) C4'-P energy: -21.777 bonds (distance) P-C4' energy: -25.516 flat angles C4'-P-C4' energy: -30.990 flat angles P-C4'-P energy: -22.722 tors. eta vs tors. theta energy: -32.752 Dist. restrs. and SS energy: 0.114 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 189 Temperature: 1.250000 Total energy: -376.189301 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -376.189301 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -376.554982 (E_RNA) where: Base-Base interactions energy: -250.094 where: short stacking energy: -105.406 Base-Backbone interact. energy: -0.605 local terms energy: -125.856468 where: bonds (distance) C4'-P energy: -21.925 bonds (distance) P-C4' energy: -19.773 flat angles C4'-P-C4' energy: -23.346 flat angles P-C4'-P energy: -23.546 tors. eta vs tors. theta energy: -37.266 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: 189 Temperature: 1.300000 Total energy: -362.883108 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -362.883108 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -365.889441 (E_RNA) where: Base-Base interactions energy: -257.456 where: short stacking energy: -124.899 Base-Backbone interact. energy: 3.901 local terms energy: -112.334060 where: bonds (distance) C4'-P energy: -13.043 bonds (distance) P-C4' energy: -25.993 flat angles C4'-P-C4' energy: -18.865 flat angles P-C4'-P energy: -21.402 tors. eta vs tors. theta energy: -33.031 Dist. restrs. and SS energy: 3.006 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 189 Temperature: 1.350000 Total energy: -382.414063 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -382.414063 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -383.499863 (E_RNA) where: Base-Base interactions energy: -264.370 where: short stacking energy: -121.577 Base-Backbone interact. energy: -0.194 local terms energy: -118.936038 where: bonds (distance) C4'-P energy: -24.374 bonds (distance) P-C4' energy: -16.886 flat angles C4'-P-C4' energy: -29.066 flat angles P-C4'-P energy: -13.476 tors. eta vs tors. theta energy: -35.134 Dist. restrs. and SS energy: 1.086 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 190 Temperature: 0.900000 Total energy: -474.382604 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -474.382604 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -474.645560 (E_RNA) where: Base-Base interactions energy: -330.858 where: short stacking energy: -143.143 Base-Backbone interact. energy: -0.984 local terms energy: -142.803956 where: bonds (distance) C4'-P energy: -26.352 bonds (distance) P-C4' energy: -28.223 flat angles C4'-P-C4' energy: -28.529 flat angles P-C4'-P energy: -21.227 tors. eta vs tors. theta energy: -38.472 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: 3 ===================================== Write number: 190 Temperature: 0.950000 Total energy: -463.071218 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -463.071218 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -463.206032 (E_RNA) where: Base-Base interactions energy: -308.324 where: short stacking energy: -143.760 Base-Backbone interact. energy: -0.008 local terms energy: -154.874528 where: bonds (distance) C4'-P energy: -28.038 bonds (distance) P-C4' energy: -26.658 flat angles C4'-P-C4' energy: -30.366 flat angles P-C4'-P energy: -22.834 tors. eta vs tors. theta energy: -46.978 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: 4 ===================================== Write number: 190 Temperature: 1.000000 Total energy: -452.127805 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -452.127805 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -452.362635 (E_RNA) where: Base-Base interactions energy: -305.345 where: short stacking energy: -147.195 Base-Backbone interact. energy: -0.026 local terms energy: -146.990754 where: bonds (distance) C4'-P energy: -19.587 bonds (distance) P-C4' energy: -30.444 flat angles C4'-P-C4' energy: -31.496 flat angles P-C4'-P energy: -21.481 tors. eta vs tors. theta energy: -43.984 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: 2 ===================================== Write number: 190 Temperature: 1.050000 Total energy: -460.314648 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -460.314648 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -460.758968 (E_RNA) where: Base-Base interactions energy: -320.389 where: short stacking energy: -143.803 Base-Backbone interact. energy: -0.314 local terms energy: -140.055764 where: bonds (distance) C4'-P energy: -20.848 bonds (distance) P-C4' energy: -27.848 flat angles C4'-P-C4' energy: -29.668 flat angles P-C4'-P energy: -20.880 tors. eta vs tors. theta energy: -40.813 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: 5, replica: 5 ===================================== Write number: 190 Temperature: 1.100000 Total energy: -433.790149 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -433.790149 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -433.829497 (E_RNA) where: Base-Base interactions energy: -288.426 where: short stacking energy: -143.078 Base-Backbone interact. energy: -0.006 local terms energy: -145.397687 where: bonds (distance) C4'-P energy: -23.166 bonds (distance) P-C4' energy: -29.175 flat angles C4'-P-C4' energy: -28.171 flat angles P-C4'-P energy: -23.057 tors. eta vs tors. theta energy: -41.829 Dist. restrs. and SS energy: 0.039 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 190 Temperature: 1.150000 Total energy: -419.693862 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -419.693862 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -420.098248 (E_RNA) where: Base-Base interactions energy: -287.798 where: short stacking energy: -146.764 Base-Backbone interact. energy: -0.672 local terms energy: -131.628459 where: bonds (distance) C4'-P energy: -25.557 bonds (distance) P-C4' energy: -20.737 flat angles C4'-P-C4' energy: -25.354 flat angles P-C4'-P energy: -15.106 tors. eta vs tors. theta energy: -44.875 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: 9 ===================================== Write number: 190 Temperature: 1.200000 Total energy: -379.042425 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -379.042425 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -379.294247 (E_RNA) where: Base-Base interactions energy: -255.591 where: short stacking energy: -118.182 Base-Backbone interact. energy: -0.060 local terms energy: -123.642655 where: bonds (distance) C4'-P energy: -27.154 bonds (distance) P-C4' energy: -23.233 flat angles C4'-P-C4' energy: -27.274 flat angles P-C4'-P energy: -13.622 tors. eta vs tors. theta energy: -32.360 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: 8, replica: 10 ===================================== Write number: 190 Temperature: 1.250000 Total energy: -372.287510 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -372.287510 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -372.557242 (E_RNA) where: Base-Base interactions energy: -243.772 where: short stacking energy: -124.144 Base-Backbone interact. energy: -0.009 local terms energy: -128.776600 where: bonds (distance) C4'-P energy: -28.362 bonds (distance) P-C4' energy: -16.809 flat angles C4'-P-C4' energy: -31.435 flat angles P-C4'-P energy: -16.409 tors. eta vs tors. theta energy: -35.761 Dist. restrs. and SS energy: 0.270 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 190 Temperature: 1.300000 Total energy: -366.162845 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -366.162845 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -366.395590 (E_RNA) where: Base-Base interactions energy: -250.189 where: short stacking energy: -125.163 Base-Backbone interact. energy: -0.069 local terms energy: -116.137838 where: bonds (distance) C4'-P energy: -20.309 bonds (distance) P-C4' energy: -11.851 flat angles C4'-P-C4' energy: -28.407 flat angles P-C4'-P energy: -18.050 tors. eta vs tors. theta energy: -37.520 Dist. restrs. and SS energy: 0.233 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 190 Temperature: 1.350000 Total energy: -358.278986 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -358.278986 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -358.441977 (E_RNA) where: Base-Base interactions energy: -238.205 where: short stacking energy: -118.183 Base-Backbone interact. energy: -0.589 local terms energy: -119.647605 where: bonds (distance) C4'-P energy: -21.945 bonds (distance) P-C4' energy: -21.585 flat angles C4'-P-C4' energy: -26.535 flat angles P-C4'-P energy: -14.854 tors. eta vs tors. theta energy: -34.729 Dist. restrs. and SS energy: 0.163 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 191 Temperature: 0.900000 Total energy: -456.431603 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -456.431603 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -456.573776 (E_RNA) where: Base-Base interactions energy: -314.356 where: short stacking energy: -136.531 Base-Backbone interact. energy: -0.353 local terms energy: -141.864459 where: bonds (distance) C4'-P energy: -27.002 bonds (distance) P-C4' energy: -24.580 flat angles C4'-P-C4' energy: -28.566 flat angles P-C4'-P energy: -23.866 tors. eta vs tors. theta energy: -37.851 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: 3 ===================================== Write number: 191 Temperature: 0.950000 Total energy: -453.840740 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -453.840740 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -454.085281 (E_RNA) where: Base-Base interactions energy: -304.544 where: short stacking energy: -141.729 Base-Backbone interact. energy: -0.712 local terms energy: -148.829334 where: bonds (distance) C4'-P energy: -28.141 bonds (distance) P-C4' energy: -24.117 flat angles C4'-P-C4' energy: -30.896 flat angles P-C4'-P energy: -19.731 tors. eta vs tors. theta energy: -45.945 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: 4 ===================================== Write number: 191 Temperature: 1.000000 Total energy: -450.471998 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -450.471998 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -452.265744 (E_RNA) where: Base-Base interactions energy: -312.269 where: short stacking energy: -140.507 Base-Backbone interact. energy: -0.055 local terms energy: -139.941587 where: bonds (distance) C4'-P energy: -20.530 bonds (distance) P-C4' energy: -23.603 flat angles C4'-P-C4' energy: -29.763 flat angles P-C4'-P energy: -20.296 tors. eta vs tors. theta energy: -45.750 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: 4, replica: 5 ===================================== Write number: 191 Temperature: 1.050000 Total energy: -440.989150 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -440.989150 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -441.266397 (E_RNA) where: Base-Base interactions energy: -288.230 where: short stacking energy: -131.239 Base-Backbone interact. energy: -0.558 local terms energy: -152.477915 where: bonds (distance) C4'-P energy: -30.031 bonds (distance) P-C4' energy: -26.660 flat angles C4'-P-C4' energy: -31.291 flat angles P-C4'-P energy: -25.084 tors. eta vs tors. theta energy: -39.412 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: 2 ===================================== Write number: 191 Temperature: 1.100000 Total energy: -424.520467 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -424.520467 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -424.739736 (E_RNA) where: Base-Base interactions energy: -294.454 where: short stacking energy: -130.842 Base-Backbone interact. energy: 0.211 local terms energy: -130.496405 where: bonds (distance) C4'-P energy: -13.447 bonds (distance) P-C4' energy: -26.273 flat angles C4'-P-C4' energy: -31.443 flat angles P-C4'-P energy: -17.235 tors. eta vs tors. theta energy: -42.098 Dist. restrs. and SS energy: 0.219 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 191 Temperature: 1.150000 Total energy: -404.727489 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -404.727489 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -404.827815 (E_RNA) where: Base-Base interactions energy: -275.963 where: short stacking energy: -120.857 Base-Backbone interact. energy: -0.576 local terms energy: -128.288710 where: bonds (distance) C4'-P energy: -24.776 bonds (distance) P-C4' energy: -23.786 flat angles C4'-P-C4' energy: -26.898 flat angles P-C4'-P energy: -20.099 tors. eta vs tors. theta energy: -32.729 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: 7, replica: 9 ===================================== Write number: 191 Temperature: 1.200000 Total energy: -358.819526 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -358.819526 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -359.298264 (E_RNA) where: Base-Base interactions energy: -237.617 where: short stacking energy: -109.491 Base-Backbone interact. energy: -0.800 local terms energy: -120.880615 where: bonds (distance) C4'-P energy: -24.799 bonds (distance) P-C4' energy: -25.561 flat angles C4'-P-C4' energy: -20.781 flat angles P-C4'-P energy: -14.594 tors. eta vs tors. theta energy: -35.146 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: 7 ===================================== Write number: 191 Temperature: 1.250000 Total energy: -375.508599 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -375.508599 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -375.834880 (E_RNA) where: Base-Base interactions energy: -240.576 where: short stacking energy: -116.935 Base-Backbone interact. energy: -1.751 local terms energy: -133.508271 where: bonds (distance) C4'-P energy: -21.985 bonds (distance) P-C4' energy: -28.958 flat angles C4'-P-C4' energy: -28.646 flat angles P-C4'-P energy: -19.675 tors. eta vs tors. theta energy: -34.245 Dist. restrs. and SS energy: 0.326 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 191 Temperature: 1.300000 Total energy: -371.701675 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -371.701675 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -371.920466 (E_RNA) where: Base-Base interactions energy: -252.499 where: short stacking energy: -116.344 Base-Backbone interact. energy: -0.167 local terms energy: -119.254882 where: bonds (distance) C4'-P energy: -17.286 bonds (distance) P-C4' energy: -19.502 flat angles C4'-P-C4' energy: -29.381 flat angles P-C4'-P energy: -20.145 tors. eta vs tors. theta energy: -32.941 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: 6 ===================================== Write number: 191 Temperature: 1.350000 Total energy: -355.743880 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -355.743880 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -356.091087 (E_RNA) where: Base-Base interactions energy: -240.801 where: short stacking energy: -105.321 Base-Backbone interact. energy: -0.180 local terms energy: -115.109837 where: bonds (distance) C4'-P energy: -23.729 bonds (distance) P-C4' energy: -28.166 flat angles C4'-P-C4' energy: -26.264 flat angles P-C4'-P energy: -11.022 tors. eta vs tors. theta energy: -25.928 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: 1, replica: 1 ===================================== Write number: 192 Temperature: 0.900000 Total energy: -465.600073 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -465.600073 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -465.831854 (E_RNA) where: Base-Base interactions energy: -326.922 where: short stacking energy: -143.034 Base-Backbone interact. energy: 0.867 local terms energy: -139.777111 where: bonds (distance) C4'-P energy: -24.580 bonds (distance) P-C4' energy: -27.067 flat angles C4'-P-C4' energy: -30.555 flat angles P-C4'-P energy: -17.516 tors. eta vs tors. theta energy: -40.059 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: 3 ===================================== Write number: 192 Temperature: 0.950000 Total energy: -454.845252 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -454.845252 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -454.874166 (E_RNA) where: Base-Base interactions energy: -306.112 where: short stacking energy: -145.563 Base-Backbone interact. energy: -0.009 local terms energy: -148.752965 where: bonds (distance) C4'-P energy: -23.443 bonds (distance) P-C4' energy: -27.821 flat angles C4'-P-C4' energy: -28.360 flat angles P-C4'-P energy: -22.385 tors. eta vs tors. theta energy: -46.744 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: 192 Temperature: 1.000000 Total energy: -455.401218 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -455.401218 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -456.043712 (E_RNA) where: Base-Base interactions energy: -310.354 where: short stacking energy: -147.174 Base-Backbone interact. energy: -0.091 local terms energy: -145.599040 where: bonds (distance) C4'-P energy: -26.874 bonds (distance) P-C4' energy: -20.095 flat angles C4'-P-C4' energy: -29.464 flat angles P-C4'-P energy: -21.805 tors. eta vs tors. theta energy: -47.360 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: 4, replica: 5 ===================================== Write number: 192 Temperature: 1.050000 Total energy: -443.679427 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -443.679427 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -443.806495 (E_RNA) where: Base-Base interactions energy: -305.611 where: short stacking energy: -130.811 Base-Backbone interact. energy: -0.342 local terms energy: -137.853996 where: bonds (distance) C4'-P energy: -25.245 bonds (distance) P-C4' energy: -25.104 flat angles C4'-P-C4' energy: -32.299 flat angles P-C4'-P energy: -16.788 tors. eta vs tors. theta energy: -38.418 Dist. restrs. and SS energy: 0.127 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 192 Temperature: 1.100000 Total energy: -436.484662 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -436.484662 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -437.367597 (E_RNA) where: Base-Base interactions energy: -301.503 where: short stacking energy: -136.455 Base-Backbone interact. energy: -0.295 local terms energy: -135.569373 where: bonds (distance) C4'-P energy: -22.212 bonds (distance) P-C4' energy: -27.514 flat angles C4'-P-C4' energy: -27.601 flat angles P-C4'-P energy: -18.838 tors. eta vs tors. theta energy: -39.404 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: 8 ===================================== Write number: 192 Temperature: 1.150000 Total energy: -415.834684 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -415.834684 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -416.295129 (E_RNA) where: Base-Base interactions energy: -282.583 where: short stacking energy: -120.825 Base-Backbone interact. energy: 0.426 local terms energy: -134.138468 where: bonds (distance) C4'-P energy: -28.345 bonds (distance) P-C4' energy: -24.190 flat angles C4'-P-C4' energy: -27.301 flat angles P-C4'-P energy: -21.880 tors. eta vs tors. theta energy: -32.422 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: 7, replica: 7 ===================================== Write number: 192 Temperature: 1.200000 Total energy: -388.368236 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -388.368236 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -388.777448 (E_RNA) where: Base-Base interactions energy: -263.786 where: short stacking energy: -112.044 Base-Backbone interact. energy: -0.584 local terms energy: -124.407559 where: bonds (distance) C4'-P energy: -22.592 bonds (distance) P-C4' energy: -22.937 flat angles C4'-P-C4' energy: -31.045 flat angles P-C4'-P energy: -18.877 tors. eta vs tors. theta energy: -28.957 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: 8, replica: 9 ===================================== Write number: 192 Temperature: 1.250000 Total energy: -362.419938 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -362.419938 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -362.569510 (E_RNA) where: Base-Base interactions energy: -241.878 where: short stacking energy: -117.263 Base-Backbone interact. energy: 0.069 local terms energy: -120.760220 where: bonds (distance) C4'-P energy: -22.765 bonds (distance) P-C4' energy: -18.596 flat angles C4'-P-C4' energy: -29.698 flat angles P-C4'-P energy: -10.413 tors. eta vs tors. theta energy: -39.288 Dist. restrs. and SS energy: 0.150 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 192 Temperature: 1.300000 Total energy: -365.431848 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -365.431848 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -369.955029 (E_RNA) where: Base-Base interactions energy: -262.009 where: short stacking energy: -114.468 Base-Backbone interact. energy: -0.145 local terms energy: -107.800435 where: bonds (distance) C4'-P energy: -21.293 bonds (distance) P-C4' energy: -19.385 flat angles C4'-P-C4' energy: -19.017 flat angles P-C4'-P energy: -15.858 tors. eta vs tors. theta energy: -32.248 Dist. restrs. and SS energy: 4.523 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 192 Temperature: 1.350000 Total energy: -332.437169 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -332.437169 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -333.332969 (E_RNA) where: Base-Base interactions energy: -211.297 where: short stacking energy: -101.380 Base-Backbone interact. energy: 1.444 local terms energy: -123.480368 where: bonds (distance) C4'-P energy: -24.246 bonds (distance) P-C4' energy: -27.596 flat angles C4'-P-C4' energy: -26.550 flat angles P-C4'-P energy: -15.612 tors. eta vs tors. theta energy: -29.477 Dist. restrs. and SS energy: 0.896 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 193 Temperature: 0.900000 Total energy: -473.136707 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -473.136707 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -473.253261 (E_RNA) where: Base-Base interactions energy: -327.074 where: short stacking energy: -141.734 Base-Backbone interact. energy: -0.273 local terms energy: -145.905953 where: bonds (distance) C4'-P energy: -26.320 bonds (distance) P-C4' energy: -27.020 flat angles C4'-P-C4' energy: -28.392 flat angles P-C4'-P energy: -24.144 tors. eta vs tors. theta energy: -40.030 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: 193 Temperature: 0.950000 Total energy: -464.194554 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -464.194554 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -466.561941 (E_RNA) where: Base-Base interactions energy: -321.648 where: short stacking energy: -147.538 Base-Backbone interact. energy: -0.293 local terms energy: -144.621383 where: bonds (distance) C4'-P energy: -25.640 bonds (distance) P-C4' energy: -29.181 flat angles C4'-P-C4' energy: -28.245 flat angles P-C4'-P energy: -18.278 tors. eta vs tors. theta energy: -43.278 Dist. restrs. and SS energy: 2.367 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 193 Temperature: 1.000000 Total energy: -450.417358 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -450.417358 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -450.636636 (E_RNA) where: Base-Base interactions energy: -301.772 where: short stacking energy: -142.772 Base-Backbone interact. energy: -0.471 local terms energy: -148.394340 where: bonds (distance) C4'-P energy: -25.327 bonds (distance) P-C4' energy: -29.928 flat angles C4'-P-C4' energy: -30.192 flat angles P-C4'-P energy: -17.385 tors. eta vs tors. theta energy: -45.562 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: 2 ===================================== Write number: 193 Temperature: 1.050000 Total energy: -445.154918 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -445.154918 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -445.401740 (E_RNA) where: Base-Base interactions energy: -302.653 where: short stacking energy: -137.187 Base-Backbone interact. energy: -0.175 local terms energy: -142.574002 where: bonds (distance) C4'-P energy: -24.346 bonds (distance) P-C4' energy: -25.303 flat angles C4'-P-C4' energy: -29.796 flat angles P-C4'-P energy: -21.517 tors. eta vs tors. theta energy: -41.612 Dist. restrs. and SS energy: 0.247 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 193 Temperature: 1.100000 Total energy: -434.867507 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -434.867507 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -434.985686 (E_RNA) where: Base-Base interactions energy: -294.052 where: short stacking energy: -127.564 Base-Backbone interact. energy: -0.204 local terms energy: -140.729951 where: bonds (distance) C4'-P energy: -25.774 bonds (distance) P-C4' energy: -25.240 flat angles C4'-P-C4' energy: -31.912 flat angles P-C4'-P energy: -18.160 tors. eta vs tors. theta energy: -39.643 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: 7 ===================================== Write number: 193 Temperature: 1.150000 Total energy: -432.363072 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -432.363072 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -432.522327 (E_RNA) where: Base-Base interactions energy: -307.149 where: short stacking energy: -130.563 Base-Backbone interact. energy: -0.561 local terms energy: -124.812625 where: bonds (distance) C4'-P energy: -20.052 bonds (distance) P-C4' energy: -19.532 flat angles C4'-P-C4' energy: -25.616 flat angles P-C4'-P energy: -22.176 tors. eta vs tors. theta energy: -37.437 Dist. restrs. and SS energy: 0.159 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 193 Temperature: 1.200000 Total energy: -423.484500 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -423.484500 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -423.939152 (E_RNA) where: Base-Base interactions energy: -290.597 where: short stacking energy: -115.302 Base-Backbone interact. energy: -0.224 local terms energy: -133.117840 where: bonds (distance) C4'-P energy: -27.943 bonds (distance) P-C4' energy: -24.633 flat angles C4'-P-C4' energy: -29.258 flat angles P-C4'-P energy: -16.471 tors. eta vs tors. theta energy: -34.813 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: 8, replica: 6 ===================================== Write number: 193 Temperature: 1.250000 Total energy: -368.355322 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -368.355322 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -370.700111 (E_RNA) where: Base-Base interactions energy: -244.720 where: short stacking energy: -111.036 Base-Backbone interact. energy: -0.134 local terms energy: -125.846822 where: bonds (distance) C4'-P energy: -29.937 bonds (distance) P-C4' energy: -20.936 flat angles C4'-P-C4' energy: -28.069 flat angles P-C4'-P energy: -15.891 tors. eta vs tors. theta energy: -31.015 Dist. restrs. and SS energy: 2.345 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 193 Temperature: 1.300000 Total energy: -361.904120 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -361.904120 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -363.690607 (E_RNA) where: Base-Base interactions energy: -238.597 where: short stacking energy: -115.163 Base-Backbone interact. energy: -0.138 local terms energy: -124.956114 where: bonds (distance) C4'-P energy: -24.663 bonds (distance) P-C4' energy: -26.477 flat angles C4'-P-C4' energy: -27.769 flat angles P-C4'-P energy: -12.138 tors. eta vs tors. theta energy: -33.909 Dist. restrs. and SS energy: 1.786 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 193 Temperature: 1.350000 Total energy: -349.617326 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -349.617326 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -349.976467 (E_RNA) where: Base-Base interactions energy: -222.894 where: short stacking energy: -101.797 Base-Backbone interact. energy: -0.174 local terms energy: -126.908784 where: bonds (distance) C4'-P energy: -24.318 bonds (distance) P-C4' energy: -22.658 flat angles C4'-P-C4' energy: -29.666 flat angles P-C4'-P energy: -19.393 tors. eta vs tors. theta energy: -30.874 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: 4 ===================================== Write number: 194 Temperature: 0.900000 Total energy: -472.587307 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -472.587307 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -472.842104 (E_RNA) where: Base-Base interactions energy: -319.517 where: short stacking energy: -142.931 Base-Backbone interact. energy: -0.151 local terms energy: -153.173844 where: bonds (distance) C4'-P energy: -31.221 bonds (distance) P-C4' energy: -25.253 flat angles C4'-P-C4' energy: -27.857 flat angles P-C4'-P energy: -23.880 tors. eta vs tors. theta energy: -44.962 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: 1 ===================================== Write number: 194 Temperature: 0.950000 Total energy: -461.135556 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -461.135556 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -461.308919 (E_RNA) where: Base-Base interactions energy: -317.107 where: short stacking energy: -142.547 Base-Backbone interact. energy: -0.358 local terms energy: -143.844414 where: bonds (distance) C4'-P energy: -25.692 bonds (distance) P-C4' energy: -23.304 flat angles C4'-P-C4' energy: -30.908 flat angles P-C4'-P energy: -21.300 tors. eta vs tors. theta energy: -42.641 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: 194 Temperature: 1.000000 Total energy: -444.006226 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -444.006226 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -444.246974 (E_RNA) where: Base-Base interactions energy: -296.477 where: short stacking energy: -122.463 Base-Backbone interact. energy: -1.048 local terms energy: -146.721414 where: bonds (distance) C4'-P energy: -27.192 bonds (distance) P-C4' energy: -23.817 flat angles C4'-P-C4' energy: -32.339 flat angles P-C4'-P energy: -24.176 tors. eta vs tors. theta energy: -39.197 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: 3 ===================================== Write number: 194 Temperature: 1.050000 Total energy: -433.198426 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -433.198426 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -433.290942 (E_RNA) where: Base-Base interactions energy: -290.311 where: short stacking energy: -143.189 Base-Backbone interact. energy: -0.107 local terms energy: -142.872318 where: bonds (distance) C4'-P energy: -26.039 bonds (distance) P-C4' energy: -31.260 flat angles C4'-P-C4' energy: -26.090 flat angles P-C4'-P energy: -15.094 tors. eta vs tors. theta energy: -44.391 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: 5 ===================================== Write number: 194 Temperature: 1.100000 Total energy: -441.574387 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -441.574387 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -442.755177 (E_RNA) where: Base-Base interactions energy: -298.343 where: short stacking energy: -140.211 Base-Backbone interact. energy: -0.015 local terms energy: -144.396848 where: bonds (distance) C4'-P energy: -24.661 bonds (distance) P-C4' energy: -28.357 flat angles C4'-P-C4' energy: -23.229 flat angles P-C4'-P energy: -22.146 tors. eta vs tors. theta energy: -46.003 Dist. restrs. and SS energy: 1.181 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 194 Temperature: 1.150000 Total energy: -440.182639 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -440.182639 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -440.222465 (E_RNA) where: Base-Base interactions energy: -308.450 where: short stacking energy: -131.955 Base-Backbone interact. energy: -0.055 local terms energy: -131.717414 where: bonds (distance) C4'-P energy: -21.952 bonds (distance) P-C4' energy: -25.305 flat angles C4'-P-C4' energy: -24.717 flat angles P-C4'-P energy: -19.073 tors. eta vs tors. theta energy: -40.670 Dist. restrs. and SS energy: 0.040 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 194 Temperature: 1.200000 Total energy: -407.595771 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -407.595771 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -407.789573 (E_RNA) where: Base-Base interactions energy: -279.692 where: short stacking energy: -125.424 Base-Backbone interact. energy: -0.259 local terms energy: -127.837897 where: bonds (distance) C4'-P energy: -17.826 bonds (distance) P-C4' energy: -24.792 flat angles C4'-P-C4' energy: -28.254 flat angles P-C4'-P energy: -19.438 tors. eta vs tors. theta energy: -37.528 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: 6 ===================================== Write number: 194 Temperature: 1.250000 Total energy: -391.330186 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -391.330186 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -392.778284 (E_RNA) where: Base-Base interactions energy: -277.007 where: short stacking energy: -106.702 Base-Backbone interact. energy: 0.123 local terms energy: -115.894975 where: bonds (distance) C4'-P energy: -20.539 bonds (distance) P-C4' energy: -26.205 flat angles C4'-P-C4' energy: -24.436 flat angles P-C4'-P energy: -14.415 tors. eta vs tors. theta energy: -30.301 Dist. restrs. and SS energy: 1.448 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 194 Temperature: 1.300000 Total energy: -367.133541 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -367.133541 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -367.581435 (E_RNA) where: Base-Base interactions energy: -247.887 where: short stacking energy: -110.372 Base-Backbone interact. energy: -0.329 local terms energy: -119.365418 where: bonds (distance) C4'-P energy: -20.019 bonds (distance) P-C4' energy: -25.803 flat angles C4'-P-C4' energy: -20.093 flat angles P-C4'-P energy: -19.825 tors. eta vs tors. theta energy: -33.625 Dist. restrs. and SS energy: 0.448 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 194 Temperature: 1.350000 Total energy: -343.503441 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -343.503441 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -343.943077 (E_RNA) where: Base-Base interactions energy: -229.167 where: short stacking energy: -107.121 Base-Backbone interact. energy: -0.560 local terms energy: -114.216241 where: bonds (distance) C4'-P energy: -20.118 bonds (distance) P-C4' energy: -21.242 flat angles C4'-P-C4' energy: -21.363 flat angles P-C4'-P energy: -19.714 tors. eta vs tors. theta energy: -31.779 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: 4 ===================================== Write number: 195 Temperature: 0.900000 Total energy: -471.104408 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -471.104408 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -472.666116 (E_RNA) where: Base-Base interactions energy: -323.096 where: short stacking energy: -147.442 Base-Backbone interact. energy: -0.162 local terms energy: -149.407741 where: bonds (distance) C4'-P energy: -26.507 bonds (distance) P-C4' energy: -22.131 flat angles C4'-P-C4' energy: -32.573 flat angles P-C4'-P energy: -20.750 tors. eta vs tors. theta energy: -47.446 Dist. restrs. and SS energy: 1.562 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 195 Temperature: 0.950000 Total energy: -464.079771 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -464.079771 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -464.133399 (E_RNA) where: Base-Base interactions energy: -310.466 where: short stacking energy: -133.860 Base-Backbone interact. energy: -0.681 local terms energy: -152.986540 where: bonds (distance) C4'-P energy: -25.191 bonds (distance) P-C4' energy: -32.163 flat angles C4'-P-C4' energy: -30.930 flat angles P-C4'-P energy: -23.248 tors. eta vs tors. theta energy: -41.454 Dist. restrs. and SS energy: 0.054 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 195 Temperature: 1.000000 Total energy: -458.752729 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -458.752729 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -460.461028 (E_RNA) where: Base-Base interactions energy: -325.854 where: short stacking energy: -126.064 Base-Backbone interact. energy: -0.892 local terms energy: -133.714960 where: bonds (distance) C4'-P energy: -22.685 bonds (distance) P-C4' energy: -23.664 flat angles C4'-P-C4' energy: -29.302 flat angles P-C4'-P energy: -20.144 tors. eta vs tors. theta energy: -37.920 Dist. restrs. and SS energy: 1.708 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 195 Temperature: 1.050000 Total energy: -424.422088 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -424.422088 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -424.999556 (E_RNA) where: Base-Base interactions energy: -289.745 where: short stacking energy: -130.816 Base-Backbone interact. energy: -0.111 local terms energy: -135.143367 where: bonds (distance) C4'-P energy: -23.629 bonds (distance) P-C4' energy: -26.502 flat angles C4'-P-C4' energy: -30.877 flat angles P-C4'-P energy: -14.435 tors. eta vs tors. theta energy: -39.700 Dist. restrs. and SS energy: 0.577 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 195 Temperature: 1.100000 Total energy: -428.083126 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -428.083126 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -429.106847 (E_RNA) where: Base-Base interactions energy: -291.216 where: short stacking energy: -128.385 Base-Backbone interact. energy: -0.111 local terms energy: -137.780371 where: bonds (distance) C4'-P energy: -22.419 bonds (distance) P-C4' energy: -24.496 flat angles C4'-P-C4' energy: -31.038 flat angles P-C4'-P energy: -23.267 tors. eta vs tors. theta energy: -36.560 Dist. restrs. and SS energy: 1.024 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 195 Temperature: 1.150000 Total energy: -426.362269 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -426.362269 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -426.750595 (E_RNA) where: Base-Base interactions energy: -275.534 where: short stacking energy: -129.262 Base-Backbone interact. energy: -0.097 local terms energy: -151.119406 where: bonds (distance) C4'-P energy: -29.085 bonds (distance) P-C4' energy: -23.891 flat angles C4'-P-C4' energy: -30.544 flat angles P-C4'-P energy: -22.789 tors. eta vs tors. theta energy: -44.811 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: 8 ===================================== Write number: 195 Temperature: 1.200000 Total energy: -381.606791 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -381.606791 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -382.066831 (E_RNA) where: Base-Base interactions energy: -261.572 where: short stacking energy: -112.024 Base-Backbone interact. energy: -0.392 local terms energy: -120.103037 where: bonds (distance) C4'-P energy: -28.451 bonds (distance) P-C4' energy: -25.625 flat angles C4'-P-C4' energy: -17.415 flat angles P-C4'-P energy: -18.078 tors. eta vs tors. theta energy: -30.534 Dist. restrs. and SS energy: 0.460 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 195 Temperature: 1.250000 Total energy: -379.189036 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -379.189036 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -380.043155 (E_RNA) where: Base-Base interactions energy: -266.067 where: short stacking energy: -96.504 Base-Backbone interact. energy: -1.393 local terms energy: -112.582401 where: bonds (distance) C4'-P energy: -25.550 bonds (distance) P-C4' energy: -21.421 flat angles C4'-P-C4' energy: -25.575 flat angles P-C4'-P energy: -13.095 tors. eta vs tors. theta energy: -26.941 Dist. restrs. and SS energy: 0.854 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 195 Temperature: 1.300000 Total energy: -355.565953 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -355.565953 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -355.769619 (E_RNA) where: Base-Base interactions energy: -232.190 where: short stacking energy: -115.366 Base-Backbone interact. energy: 0.218 local terms energy: -123.797311 where: bonds (distance) C4'-P energy: -24.085 bonds (distance) P-C4' energy: -23.533 flat angles C4'-P-C4' energy: -23.789 flat angles P-C4'-P energy: -17.212 tors. eta vs tors. theta energy: -35.178 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: 9 ===================================== Write number: 195 Temperature: 1.350000 Total energy: -356.159961 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -356.159961 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -359.665486 (E_RNA) where: Base-Base interactions energy: -235.591 where: short stacking energy: -108.605 Base-Backbone interact. energy: -0.349 local terms energy: -123.725535 where: bonds (distance) C4'-P energy: -26.499 bonds (distance) P-C4' energy: -23.630 flat angles C4'-P-C4' energy: -29.517 flat angles P-C4'-P energy: -14.016 tors. eta vs tors. theta energy: -30.064 Dist. restrs. and SS energy: 3.506 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 196 Temperature: 0.900000 Total energy: -474.839758 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -474.839758 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -476.468786 (E_RNA) where: Base-Base interactions energy: -324.264 where: short stacking energy: -146.239 Base-Backbone interact. energy: -0.009 local terms energy: -152.195324 where: bonds (distance) C4'-P energy: -28.858 bonds (distance) P-C4' energy: -31.655 flat angles C4'-P-C4' energy: -29.160 flat angles P-C4'-P energy: -17.229 tors. eta vs tors. theta energy: -45.292 Dist. restrs. and SS energy: 1.629 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 196 Temperature: 0.950000 Total energy: -461.752962 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -461.752962 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -461.894422 (E_RNA) where: Base-Base interactions energy: -311.935 where: short stacking energy: -129.297 Base-Backbone interact. energy: -0.946 local terms energy: -149.012672 where: bonds (distance) C4'-P energy: -29.445 bonds (distance) P-C4' energy: -29.228 flat angles C4'-P-C4' energy: -32.231 flat angles P-C4'-P energy: -21.836 tors. eta vs tors. theta energy: -36.273 Dist. restrs. and SS energy: 0.141 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 196 Temperature: 1.000000 Total energy: -444.962497 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -444.962497 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -445.442395 (E_RNA) where: Base-Base interactions energy: -303.669 where: short stacking energy: -130.480 Base-Backbone interact. energy: 0.728 local terms energy: -142.501982 where: bonds (distance) C4'-P energy: -24.430 bonds (distance) P-C4' energy: -25.957 flat angles C4'-P-C4' energy: -28.541 flat angles P-C4'-P energy: -24.935 tors. eta vs tors. theta energy: -38.638 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: 4, replica: 1 ===================================== Write number: 196 Temperature: 1.050000 Total energy: -416.827644 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -416.827644 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -418.731325 (E_RNA) where: Base-Base interactions energy: -292.185 where: short stacking energy: -116.613 Base-Backbone interact. energy: -1.131 local terms energy: -125.415632 where: bonds (distance) C4'-P energy: -23.717 bonds (distance) P-C4' energy: -22.436 flat angles C4'-P-C4' energy: -25.465 flat angles P-C4'-P energy: -22.751 tors. eta vs tors. theta energy: -31.046 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: 3 ===================================== Write number: 196 Temperature: 1.100000 Total energy: -429.318850 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -429.318850 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -431.894742 (E_RNA) where: Base-Base interactions energy: -294.927 where: short stacking energy: -133.109 Base-Backbone interact. energy: -0.264 local terms energy: -136.703331 where: bonds (distance) C4'-P energy: -26.874 bonds (distance) P-C4' energy: -25.083 flat angles C4'-P-C4' energy: -28.374 flat angles P-C4'-P energy: -20.623 tors. eta vs tors. theta energy: -35.750 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: 6, replica: 7 ===================================== Write number: 196 Temperature: 1.150000 Total energy: -408.830904 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -408.830904 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -409.668988 (E_RNA) where: Base-Base interactions energy: -279.969 where: short stacking energy: -134.501 Base-Backbone interact. energy: -0.112 local terms energy: -129.588201 where: bonds (distance) C4'-P energy: -24.203 bonds (distance) P-C4' energy: -21.854 flat angles C4'-P-C4' energy: -27.540 flat angles P-C4'-P energy: -18.448 tors. eta vs tors. theta energy: -37.544 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: 10 ===================================== Write number: 196 Temperature: 1.200000 Total energy: -382.157520 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -382.157520 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -384.641058 (E_RNA) where: Base-Base interactions energy: -256.618 where: short stacking energy: -117.418 Base-Backbone interact. energy: -0.232 local terms energy: -127.790870 where: bonds (distance) C4'-P energy: -21.183 bonds (distance) P-C4' energy: -25.192 flat angles C4'-P-C4' energy: -27.232 flat angles P-C4'-P energy: -20.699 tors. eta vs tors. theta energy: -33.486 Dist. restrs. and SS energy: 2.484 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 196 Temperature: 1.250000 Total energy: -389.616312 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -389.616312 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -389.844113 (E_RNA) where: Base-Base interactions energy: -265.632 where: short stacking energy: -124.907 Base-Backbone interact. energy: -0.607 local terms energy: -123.605262 where: bonds (distance) C4'-P energy: -23.882 bonds (distance) P-C4' energy: -23.810 flat angles C4'-P-C4' energy: -27.575 flat angles P-C4'-P energy: -12.991 tors. eta vs tors. theta energy: -35.349 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: 9 ===================================== Write number: 196 Temperature: 1.300000 Total energy: -349.354326 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -349.354326 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -349.897858 (E_RNA) where: Base-Base interactions energy: -241.881 where: short stacking energy: -108.029 Base-Backbone interact. energy: -0.398 local terms energy: -107.618514 where: bonds (distance) C4'-P energy: -16.768 bonds (distance) P-C4' energy: -20.134 flat angles C4'-P-C4' energy: -27.885 flat angles P-C4'-P energy: -15.467 tors. eta vs tors. theta energy: -27.365 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: 6 ===================================== Write number: 196 Temperature: 1.350000 Total energy: -331.833403 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -331.833403 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -332.022898 (E_RNA) where: Base-Base interactions energy: -227.568 where: short stacking energy: -102.988 Base-Backbone interact. energy: -0.193 local terms energy: -104.262535 where: bonds (distance) C4'-P energy: -16.279 bonds (distance) P-C4' energy: -23.998 flat angles C4'-P-C4' energy: -19.713 flat angles P-C4'-P energy: -17.264 tors. eta vs tors. theta energy: -27.008 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: 4 ===================================== Write number: 197 Temperature: 0.900000 Total energy: -470.414329 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -470.414329 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -470.946471 (E_RNA) where: Base-Base interactions energy: -325.445 where: short stacking energy: -153.573 Base-Backbone interact. energy: -0.005 local terms energy: -145.496107 where: bonds (distance) C4'-P energy: -25.161 bonds (distance) P-C4' energy: -24.412 flat angles C4'-P-C4' energy: -29.811 flat angles P-C4'-P energy: -20.269 tors. eta vs tors. theta energy: -45.842 Dist. restrs. and SS energy: 0.532 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 197 Temperature: 0.950000 Total energy: -469.473267 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -469.473267 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -469.676402 (E_RNA) where: Base-Base interactions energy: -330.224 where: short stacking energy: -136.221 Base-Backbone interact. energy: -0.191 local terms energy: -139.261097 where: bonds (distance) C4'-P energy: -26.212 bonds (distance) P-C4' energy: -23.787 flat angles C4'-P-C4' energy: -28.380 flat angles P-C4'-P energy: -23.433 tors. eta vs tors. theta energy: -37.448 Dist. restrs. and SS energy: 0.203 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 197 Temperature: 1.000000 Total energy: -440.913149 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -440.913149 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -441.612897 (E_RNA) where: Base-Base interactions energy: -295.576 where: short stacking energy: -133.887 Base-Backbone interact. energy: 0.483 local terms energy: -146.520130 where: bonds (distance) C4'-P energy: -28.257 bonds (distance) P-C4' energy: -29.827 flat angles C4'-P-C4' energy: -29.330 flat angles P-C4'-P energy: -21.543 tors. eta vs tors. theta energy: -37.562 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: 4, replica: 3 ===================================== Write number: 197 Temperature: 1.050000 Total energy: -445.975966 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -445.975966 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -447.877339 (E_RNA) where: Base-Base interactions energy: -307.043 where: short stacking energy: -136.719 Base-Backbone interact. energy: -0.105 local terms energy: -140.729184 where: bonds (distance) C4'-P energy: -23.830 bonds (distance) P-C4' energy: -29.531 flat angles C4'-P-C4' energy: -26.443 flat angles P-C4'-P energy: -21.768 tors. eta vs tors. theta energy: -39.157 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: 5, replica: 1 ===================================== Write number: 197 Temperature: 1.100000 Total energy: -401.346545 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -401.346545 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -401.847529 (E_RNA) where: Base-Base interactions energy: -271.053 where: short stacking energy: -120.394 Base-Backbone interact. energy: -0.217 local terms energy: -130.577524 where: bonds (distance) C4'-P energy: -23.476 bonds (distance) P-C4' energy: -22.781 flat angles C4'-P-C4' energy: -28.374 flat angles P-C4'-P energy: -21.512 tors. eta vs tors. theta energy: -34.435 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: 6, replica: 7 ===================================== Write number: 197 Temperature: 1.150000 Total energy: -400.822126 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -400.822126 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -401.014412 (E_RNA) where: Base-Base interactions energy: -264.851 where: short stacking energy: -120.190 Base-Backbone interact. energy: -0.572 local terms energy: -135.591526 where: bonds (distance) C4'-P energy: -23.671 bonds (distance) P-C4' energy: -29.224 flat angles C4'-P-C4' energy: -30.462 flat angles P-C4'-P energy: -19.346 tors. eta vs tors. theta energy: -32.889 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: 10 ===================================== Write number: 197 Temperature: 1.200000 Total energy: -376.913513 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -376.913513 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -379.698323 (E_RNA) where: Base-Base interactions energy: -265.460 where: short stacking energy: -128.739 Base-Backbone interact. energy: -0.320 local terms energy: -113.917665 where: bonds (distance) C4'-P energy: -23.520 bonds (distance) P-C4' energy: -13.969 flat angles C4'-P-C4' energy: -26.533 flat angles P-C4'-P energy: -14.672 tors. eta vs tors. theta energy: -35.224 Dist. restrs. and SS energy: 2.785 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 197 Temperature: 1.250000 Total energy: -383.682754 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -383.682754 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -384.189542 (E_RNA) where: Base-Base interactions energy: -255.550 where: short stacking energy: -113.295 Base-Backbone interact. energy: -0.213 local terms energy: -128.426635 where: bonds (distance) C4'-P energy: -16.450 bonds (distance) P-C4' energy: -26.472 flat angles C4'-P-C4' energy: -30.232 flat angles P-C4'-P energy: -20.471 tors. eta vs tors. theta energy: -34.802 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: 9, replica: 8 ===================================== Write number: 197 Temperature: 1.300000 Total energy: -359.761850 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -359.761850 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -360.082037 (E_RNA) where: Base-Base interactions energy: -249.064 where: short stacking energy: -124.636 Base-Backbone interact. energy: -0.661 local terms energy: -110.357422 where: bonds (distance) C4'-P energy: -16.377 bonds (distance) P-C4' energy: -19.082 flat angles C4'-P-C4' energy: -25.616 flat angles P-C4'-P energy: -15.808 tors. eta vs tors. theta energy: -33.476 Dist. restrs. and SS energy: 0.320 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 197 Temperature: 1.350000 Total energy: -338.085288 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -338.085288 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -339.074746 (E_RNA) where: Base-Base interactions energy: -225.689 where: short stacking energy: -92.227 Base-Backbone interact. energy: -0.211 local terms energy: -113.174755 where: bonds (distance) C4'-P energy: -20.898 bonds (distance) P-C4' energy: -23.211 flat angles C4'-P-C4' energy: -25.682 flat angles P-C4'-P energy: -11.586 tors. eta vs tors. theta energy: -31.798 Dist. restrs. and SS energy: 0.989 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 198 Temperature: 0.900000 Total energy: -465.832497 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -465.832497 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -466.104528 (E_RNA) where: Base-Base interactions energy: -320.034 where: short stacking energy: -135.479 Base-Backbone interact. energy: -0.352 local terms energy: -145.718751 where: bonds (distance) C4'-P energy: -27.646 bonds (distance) P-C4' energy: -30.031 flat angles C4'-P-C4' energy: -30.792 flat angles P-C4'-P energy: -18.323 tors. eta vs tors. theta energy: -38.927 Dist. restrs. and SS energy: 0.272 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 198 Temperature: 0.950000 Total energy: -462.407361 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -462.407361 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -464.031741 (E_RNA) where: Base-Base interactions energy: -319.419 where: short stacking energy: -154.007 Base-Backbone interact. energy: -0.002 local terms energy: -144.610809 where: bonds (distance) C4'-P energy: -24.590 bonds (distance) P-C4' energy: -20.376 flat angles C4'-P-C4' energy: -32.455 flat angles P-C4'-P energy: -21.837 tors. eta vs tors. theta energy: -45.352 Dist. restrs. and SS energy: 1.624 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 198 Temperature: 1.000000 Total energy: -443.299243 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -443.299243 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -443.718468 (E_RNA) where: Base-Base interactions energy: -299.615 where: short stacking energy: -137.073 Base-Backbone interact. energy: -0.271 local terms energy: -143.831844 where: bonds (distance) C4'-P energy: -28.816 bonds (distance) P-C4' energy: -31.783 flat angles C4'-P-C4' energy: -23.945 flat angles P-C4'-P energy: -17.989 tors. eta vs tors. theta energy: -41.299 Dist. restrs. and SS energy: 0.419 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 198 Temperature: 1.050000 Total energy: -430.951373 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -430.951373 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -431.214578 (E_RNA) where: Base-Base interactions energy: -288.362 where: short stacking energy: -135.476 Base-Backbone interact. energy: -0.103 local terms energy: -142.750294 where: bonds (distance) C4'-P energy: -23.402 bonds (distance) P-C4' energy: -29.204 flat angles C4'-P-C4' energy: -29.775 flat angles P-C4'-P energy: -20.110 tors. eta vs tors. theta energy: -40.260 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: 5, replica: 7 ===================================== Write number: 198 Temperature: 1.100000 Total energy: -432.728471 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -432.728471 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -432.819620 (E_RNA) where: Base-Base interactions energy: -284.725 where: short stacking energy: -138.098 Base-Backbone interact. energy: -0.004 local terms energy: -148.090408 where: bonds (distance) C4'-P energy: -30.227 bonds (distance) P-C4' energy: -21.090 flat angles C4'-P-C4' energy: -32.677 flat angles P-C4'-P energy: -22.940 tors. eta vs tors. theta energy: -41.156 Dist. restrs. and SS energy: 0.091 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 198 Temperature: 1.150000 Total energy: -397.868277 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -397.868277 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -397.942571 (E_RNA) where: Base-Base interactions energy: -270.953 where: short stacking energy: -123.191 Base-Backbone interact. energy: 2.022 local terms energy: -129.012083 where: bonds (distance) C4'-P energy: -28.189 bonds (distance) P-C4' energy: -26.696 flat angles C4'-P-C4' energy: -28.266 flat angles P-C4'-P energy: -9.596 tors. eta vs tors. theta energy: -36.264 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: 10 ===================================== Write number: 198 Temperature: 1.200000 Total energy: -386.124079 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -386.124079 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -386.480977 (E_RNA) where: Base-Base interactions energy: -246.690 where: short stacking energy: -120.377 Base-Backbone interact. energy: -0.291 local terms energy: -139.499931 where: bonds (distance) C4'-P energy: -28.381 bonds (distance) P-C4' energy: -29.408 flat angles C4'-P-C4' energy: -26.739 flat angles P-C4'-P energy: -15.420 tors. eta vs tors. theta energy: -39.553 Dist. restrs. and SS energy: 0.357 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 198 Temperature: 1.250000 Total energy: -378.178590 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -378.178590 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -379.511113 (E_RNA) where: Base-Base interactions energy: -254.521 where: short stacking energy: -128.005 Base-Backbone interact. energy: -0.083 local terms energy: -124.907481 where: bonds (distance) C4'-P energy: -25.583 bonds (distance) P-C4' energy: -24.332 flat angles C4'-P-C4' energy: -26.818 flat angles P-C4'-P energy: -16.558 tors. eta vs tors. theta energy: -31.617 Dist. restrs. and SS energy: 1.333 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 198 Temperature: 1.300000 Total energy: -360.766002 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -360.766002 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -361.622060 (E_RNA) where: Base-Base interactions energy: -242.721 where: short stacking energy: -113.224 Base-Backbone interact. energy: -0.615 local terms energy: -118.286175 where: bonds (distance) C4'-P energy: -21.335 bonds (distance) P-C4' energy: -26.837 flat angles C4'-P-C4' energy: -26.267 flat angles P-C4'-P energy: -13.226 tors. eta vs tors. theta energy: -30.621 Dist. restrs. and SS energy: 0.856 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 198 Temperature: 1.350000 Total energy: -356.471079 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -356.471079 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -356.949946 (E_RNA) where: Base-Base interactions energy: -239.036 where: short stacking energy: -115.613 Base-Backbone interact. energy: 0.863 local terms energy: -118.776612 where: bonds (distance) C4'-P energy: -16.867 bonds (distance) P-C4' energy: -27.579 flat angles C4'-P-C4' energy: -28.433 flat angles P-C4'-P energy: -15.987 tors. eta vs tors. theta energy: -29.911 Dist. restrs. and SS energy: 0.479 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 199 Temperature: 0.900000 Total energy: -481.171428 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.171428 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.292796 (E_RNA) where: Base-Base interactions energy: -331.710 where: short stacking energy: -137.286 Base-Backbone interact. energy: -0.328 local terms energy: -149.254328 where: bonds (distance) C4'-P energy: -23.447 bonds (distance) P-C4' energy: -29.026 flat angles C4'-P-C4' energy: -30.562 flat angles P-C4'-P energy: -26.532 tors. eta vs tors. theta energy: -39.687 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: 199 Temperature: 0.950000 Total energy: -466.842230 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -466.842230 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -468.036666 (E_RNA) where: Base-Base interactions energy: -321.042 where: short stacking energy: -146.232 Base-Backbone interact. energy: -0.003 local terms energy: -146.991227 where: bonds (distance) C4'-P energy: -23.915 bonds (distance) P-C4' energy: -25.224 flat angles C4'-P-C4' energy: -28.256 flat angles P-C4'-P energy: -24.031 tors. eta vs tors. theta energy: -45.566 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: 3, replica: 3 ===================================== Write number: 199 Temperature: 1.000000 Total energy: -441.818307 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -441.818307 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -444.361698 (E_RNA) where: Base-Base interactions energy: -297.919 where: short stacking energy: -139.548 Base-Backbone interact. energy: -0.125 local terms energy: -146.317361 where: bonds (distance) C4'-P energy: -27.503 bonds (distance) P-C4' energy: -28.495 flat angles C4'-P-C4' energy: -28.512 flat angles P-C4'-P energy: -24.388 tors. eta vs tors. theta energy: -37.420 Dist. restrs. and SS energy: 2.543 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 199 Temperature: 1.050000 Total energy: -426.529547 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -426.529547 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -427.993361 (E_RNA) where: Base-Base interactions energy: -294.397 where: short stacking energy: -133.784 Base-Backbone interact. energy: -0.071 local terms energy: -133.525907 where: bonds (distance) C4'-P energy: -28.437 bonds (distance) P-C4' energy: -25.545 flat angles C4'-P-C4' energy: -21.252 flat angles P-C4'-P energy: -19.881 tors. eta vs tors. theta energy: -38.412 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: 7 ===================================== Write number: 199 Temperature: 1.100000 Total energy: -436.000125 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -436.000125 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -436.269511 (E_RNA) where: Base-Base interactions energy: -300.164 where: short stacking energy: -138.137 Base-Backbone interact. energy: -0.088 local terms energy: -136.017058 where: bonds (distance) C4'-P energy: -19.254 bonds (distance) P-C4' energy: -27.335 flat angles C4'-P-C4' energy: -31.071 flat angles P-C4'-P energy: -15.645 tors. eta vs tors. theta energy: -42.713 Dist. restrs. and SS energy: 0.269 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 199 Temperature: 1.150000 Total energy: -386.702250 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -386.702250 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -387.024225 (E_RNA) where: Base-Base interactions energy: -260.424 where: short stacking energy: -130.682 Base-Backbone interact. energy: -0.081 local terms energy: -126.519253 where: bonds (distance) C4'-P energy: -26.084 bonds (distance) P-C4' energy: -22.695 flat angles C4'-P-C4' energy: -32.816 flat angles P-C4'-P energy: -7.936 tors. eta vs tors. theta energy: -36.989 Dist. restrs. and SS energy: 0.322 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 199 Temperature: 1.200000 Total energy: -381.447238 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -381.447238 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -381.562752 (E_RNA) where: Base-Base interactions energy: -263.324 where: short stacking energy: -135.670 Base-Backbone interact. energy: -0.454 local terms energy: -117.785250 where: bonds (distance) C4'-P energy: -13.495 bonds (distance) P-C4' energy: -24.910 flat angles C4'-P-C4' energy: -26.970 flat angles P-C4'-P energy: -13.691 tors. eta vs tors. theta energy: -38.720 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: 6 ===================================== Write number: 199 Temperature: 1.250000 Total energy: -358.389347 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -358.389347 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -358.747479 (E_RNA) where: Base-Base interactions energy: -226.246 where: short stacking energy: -97.776 Base-Backbone interact. energy: 1.542 local terms energy: -134.044044 where: bonds (distance) C4'-P energy: -25.020 bonds (distance) P-C4' energy: -28.585 flat angles C4'-P-C4' energy: -30.438 flat angles P-C4'-P energy: -17.752 tors. eta vs tors. theta energy: -32.249 Dist. restrs. and SS energy: 0.358 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 199 Temperature: 1.300000 Total energy: -356.109912 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -356.109912 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -357.816649 (E_RNA) where: Base-Base interactions energy: -241.606 where: short stacking energy: -103.894 Base-Backbone interact. energy: -0.174 local terms energy: -116.036121 where: bonds (distance) C4'-P energy: -14.170 bonds (distance) P-C4' energy: -25.564 flat angles C4'-P-C4' energy: -31.636 flat angles P-C4'-P energy: -15.757 tors. eta vs tors. theta energy: -28.908 Dist. restrs. and SS energy: 1.707 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 199 Temperature: 1.350000 Total energy: -340.756603 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -340.756603 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -340.888289 (E_RNA) where: Base-Base interactions energy: -217.000 where: short stacking energy: -103.855 Base-Backbone interact. energy: -0.152 local terms energy: -123.736471 where: bonds (distance) C4'-P energy: -20.308 bonds (distance) P-C4' energy: -31.406 flat angles C4'-P-C4' energy: -24.405 flat angles P-C4'-P energy: -18.416 tors. eta vs tors. theta energy: -29.201 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: 2 ===================================== Write number: 200 Temperature: 0.900000 Total energy: -478.550377 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -478.550377 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.610088 (E_RNA) where: Base-Base interactions energy: -333.193 where: short stacking energy: -146.133 Base-Backbone interact. energy: -0.179 local terms energy: -145.237683 where: bonds (distance) C4'-P energy: -25.087 bonds (distance) P-C4' energy: -27.853 flat angles C4'-P-C4' energy: -31.335 flat angles P-C4'-P energy: -21.615 tors. eta vs tors. theta energy: -39.348 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: 4 ===================================== Write number: 200 Temperature: 0.950000 Total energy: -463.213406 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -463.213406 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -464.107615 (E_RNA) where: Base-Base interactions energy: -316.073 where: short stacking energy: -147.827 Base-Backbone interact. energy: -0.002 local terms energy: -148.032789 where: bonds (distance) C4'-P energy: -23.281 bonds (distance) P-C4' energy: -27.966 flat angles C4'-P-C4' energy: -29.121 flat angles P-C4'-P energy: -21.026 tors. eta vs tors. theta energy: -46.639 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: 3, replica: 3 ===================================== Write number: 200 Temperature: 1.000000 Total energy: -457.985118 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -457.985118 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -458.813694 (E_RNA) where: Base-Base interactions energy: -312.244 where: short stacking energy: -136.746 Base-Backbone interact. energy: -0.718 local terms energy: -145.851930 where: bonds (distance) C4'-P energy: -21.616 bonds (distance) P-C4' energy: -26.784 flat angles C4'-P-C4' energy: -31.823 flat angles P-C4'-P energy: -24.045 tors. eta vs tors. theta energy: -41.583 Dist. restrs. and SS energy: 0.829 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 200 Temperature: 1.050000 Total energy: -441.995053 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -441.995053 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -442.146710 (E_RNA) where: Base-Base interactions energy: -311.233 where: short stacking energy: -143.930 Base-Backbone interact. energy: -0.619 local terms energy: -130.295267 where: bonds (distance) C4'-P energy: -24.879 bonds (distance) P-C4' energy: -27.681 flat angles C4'-P-C4' energy: -22.066 flat angles P-C4'-P energy: -11.068 tors. eta vs tors. theta energy: -44.601 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: 7 ===================================== Write number: 200 Temperature: 1.100000 Total energy: -443.211157 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -443.211157 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -443.470313 (E_RNA) where: Base-Base interactions energy: -298.784 where: short stacking energy: -143.552 Base-Backbone interact. energy: -0.252 local terms energy: -144.434717 where: bonds (distance) C4'-P energy: -26.734 bonds (distance) P-C4' energy: -27.878 flat angles C4'-P-C4' energy: -28.018 flat angles P-C4'-P energy: -16.727 tors. eta vs tors. theta energy: -45.078 Dist. restrs. and SS energy: 0.259 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 200 Temperature: 1.150000 Total energy: -409.062224 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -409.062224 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -409.792732 (E_RNA) where: Base-Base interactions energy: -277.886 where: short stacking energy: -122.816 Base-Backbone interact. energy: -0.950 local terms energy: -130.957094 where: bonds (distance) C4'-P energy: -21.632 bonds (distance) P-C4' energy: -29.591 flat angles C4'-P-C4' energy: -25.545 flat angles P-C4'-P energy: -19.397 tors. eta vs tors. theta energy: -34.792 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: 1 ===================================== Write number: 200 Temperature: 1.200000 Total energy: -381.121911 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -381.121911 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -381.186934 (E_RNA) where: Base-Base interactions energy: -260.889 where: short stacking energy: -121.970 Base-Backbone interact. energy: 0.013 local terms energy: -120.310683 where: bonds (distance) C4'-P energy: -22.389 bonds (distance) P-C4' energy: -20.323 flat angles C4'-P-C4' energy: -29.654 flat angles P-C4'-P energy: -18.480 tors. eta vs tors. theta energy: -29.464 Dist. restrs. and SS energy: 0.065 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 200 Temperature: 1.250000 Total energy: -354.539691 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -354.539691 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -355.529397 (E_RNA) where: Base-Base interactions energy: -230.225 where: short stacking energy: -112.632 Base-Backbone interact. energy: -0.796 local terms energy: -124.508695 where: bonds (distance) C4'-P energy: -24.772 bonds (distance) P-C4' energy: -26.120 flat angles C4'-P-C4' energy: -29.798 flat angles P-C4'-P energy: -13.702 tors. eta vs tors. theta energy: -30.118 Dist. restrs. and SS energy: 0.990 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 200 Temperature: 1.300000 Total energy: -380.694263 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -380.694263 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -380.779350 (E_RNA) where: Base-Base interactions energy: -261.289 where: short stacking energy: -118.948 Base-Backbone interact. energy: -0.369 local terms energy: -119.121051 where: bonds (distance) C4'-P energy: -19.937 bonds (distance) P-C4' energy: -21.383 flat angles C4'-P-C4' energy: -27.732 flat angles P-C4'-P energy: -16.905 tors. eta vs tors. theta energy: -33.165 Dist. restrs. and SS energy: 0.085 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 200 Temperature: 1.350000 Total energy: -327.362361 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -327.362361 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -327.488600 (E_RNA) where: Base-Base interactions energy: -229.195 where: short stacking energy: -101.191 Base-Backbone interact. energy: -0.418 local terms energy: -97.876002 where: bonds (distance) C4'-P energy: -19.014 bonds (distance) P-C4' energy: -19.561 flat angles C4'-P-C4' energy: -24.241 flat angles P-C4'-P energy: -10.176 tors. eta vs tors. theta energy: -24.883 Dist. restrs. and SS energy: 0.126 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 201 Temperature: 0.900000 Total energy: -483.699994 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.699994 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.921830 (E_RNA) where: Base-Base interactions energy: -331.572 where: short stacking energy: -137.880 Base-Backbone interact. energy: -0.325 local terms energy: -152.024568 where: bonds (distance) C4'-P energy: -29.223 bonds (distance) P-C4' energy: -24.786 flat angles C4'-P-C4' energy: -31.936 flat angles P-C4'-P energy: -26.425 tors. eta vs tors. theta energy: -39.654 Dist. restrs. and SS energy: 0.222 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 201 Temperature: 0.950000 Total energy: -468.125621 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -468.125621 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -469.730047 (E_RNA) where: Base-Base interactions energy: -319.602 where: short stacking energy: -136.120 Base-Backbone interact. energy: 0.071 local terms energy: -150.199380 where: bonds (distance) C4'-P energy: -24.503 bonds (distance) P-C4' energy: -28.462 flat angles C4'-P-C4' energy: -27.701 flat angles P-C4'-P energy: -24.835 tors. eta vs tors. theta energy: -44.698 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: 3, replica: 3 ===================================== Write number: 201 Temperature: 1.000000 Total energy: -438.773732 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -438.773732 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -438.960256 (E_RNA) where: Base-Base interactions energy: -302.158 where: short stacking energy: -144.247 Base-Backbone interact. energy: -0.001 local terms energy: -136.801310 where: bonds (distance) C4'-P energy: -26.445 bonds (distance) P-C4' energy: -15.674 flat angles C4'-P-C4' energy: -32.406 flat angles P-C4'-P energy: -19.328 tors. eta vs tors. theta energy: -42.949 Dist. restrs. and SS energy: 0.187 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 201 Temperature: 1.050000 Total energy: -432.904384 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -432.904384 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -433.069503 (E_RNA) where: Base-Base interactions energy: -291.095 where: short stacking energy: -137.339 Base-Backbone interact. energy: -0.004 local terms energy: -141.970313 where: bonds (distance) C4'-P energy: -27.255 bonds (distance) P-C4' energy: -25.455 flat angles C4'-P-C4' energy: -24.540 flat angles P-C4'-P energy: -22.531 tors. eta vs tors. theta energy: -42.189 Dist. restrs. and SS energy: 0.165 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 201 Temperature: 1.100000 Total energy: -437.581064 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -437.581064 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -438.042398 (E_RNA) where: Base-Base interactions energy: -298.685 where: short stacking energy: -138.581 Base-Backbone interact. energy: -0.389 local terms energy: -138.968635 where: bonds (distance) C4'-P energy: -18.278 bonds (distance) P-C4' energy: -29.557 flat angles C4'-P-C4' energy: -32.018 flat angles P-C4'-P energy: -15.231 tors. eta vs tors. theta energy: -43.884 Dist. restrs. and SS energy: 0.461 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 201 Temperature: 1.150000 Total energy: -424.557328 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -424.557328 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -424.789230 (E_RNA) where: Base-Base interactions energy: -291.050 where: short stacking energy: -143.607 Base-Backbone interact. energy: -0.640 local terms energy: -133.098419 where: bonds (distance) C4'-P energy: -25.134 bonds (distance) P-C4' energy: -24.173 flat angles C4'-P-C4' energy: -25.693 flat angles P-C4'-P energy: -17.160 tors. eta vs tors. theta energy: -40.939 Dist. restrs. and SS energy: 0.232 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 201 Temperature: 1.200000 Total energy: -404.017466 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -404.017466 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -407.944877 (E_RNA) where: Base-Base interactions energy: -282.993 where: short stacking energy: -125.282 Base-Backbone interact. energy: 0.081 local terms energy: -125.033229 where: bonds (distance) C4'-P energy: -22.506 bonds (distance) P-C4' energy: -22.911 flat angles C4'-P-C4' energy: -26.691 flat angles P-C4'-P energy: -15.730 tors. eta vs tors. theta energy: -37.194 Dist. restrs. and SS energy: 3.927 (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: 8 ===================================== Write number: 201 Temperature: 1.250000 Total energy: -403.732892 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -403.732892 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -403.969243 (E_RNA) where: Base-Base interactions energy: -281.350 where: short stacking energy: -125.034 Base-Backbone interact. energy: -1.993 local terms energy: -120.625495 where: bonds (distance) C4'-P energy: -18.190 bonds (distance) P-C4' energy: -26.259 flat angles C4'-P-C4' energy: -21.941 flat angles P-C4'-P energy: -20.122 tors. eta vs tors. theta energy: -34.114 Dist. restrs. and SS energy: 0.236 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 201 Temperature: 1.300000 Total energy: -363.218801 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -363.218801 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -363.404060 (E_RNA) where: Base-Base interactions energy: -247.284 where: short stacking energy: -108.014 Base-Backbone interact. energy: -0.360 local terms energy: -115.759348 where: bonds (distance) C4'-P energy: -18.011 bonds (distance) P-C4' energy: -25.582 flat angles C4'-P-C4' energy: -22.650 flat angles P-C4'-P energy: -20.822 tors. eta vs tors. theta energy: -28.694 Dist. restrs. and SS energy: 0.185 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 201 Temperature: 1.350000 Total energy: -342.342128 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -342.342128 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -344.824118 (E_RNA) where: Base-Base interactions energy: -223.430 where: short stacking energy: -96.778 Base-Backbone interact. energy: -0.354 local terms energy: -121.039580 where: bonds (distance) C4'-P energy: -27.013 bonds (distance) P-C4' energy: -27.968 flat angles C4'-P-C4' energy: -27.368 flat angles P-C4'-P energy: -12.935 tors. eta vs tors. theta energy: -25.756 Dist. restrs. and SS energy: 2.482 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 202 Temperature: 0.900000 Total energy: -475.944276 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -475.944276 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -476.743998 (E_RNA) where: Base-Base interactions energy: -325.936 where: short stacking energy: -150.491 Base-Backbone interact. energy: -0.107 local terms energy: -150.701019 where: bonds (distance) C4'-P energy: -29.897 bonds (distance) P-C4' energy: -20.797 flat angles C4'-P-C4' energy: -31.842 flat angles P-C4'-P energy: -20.684 tors. eta vs tors. theta energy: -47.481 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: 2, replica: 2 ===================================== Write number: 202 Temperature: 0.950000 Total energy: -475.176240 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -475.176240 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -475.541846 (E_RNA) where: Base-Base interactions energy: -327.917 where: short stacking energy: -135.746 Base-Backbone interact. energy: -0.408 local terms energy: -147.215944 where: bonds (distance) C4'-P energy: -29.471 bonds (distance) P-C4' energy: -27.749 flat angles C4'-P-C4' energy: -31.243 flat angles P-C4'-P energy: -20.211 tors. eta vs tors. theta energy: -38.542 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: 202 Temperature: 1.000000 Total energy: -444.087542 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -444.087542 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -444.321964 (E_RNA) where: Base-Base interactions energy: -295.837 where: short stacking energy: -142.941 Base-Backbone interact. energy: -1.834 local terms energy: -146.650503 where: bonds (distance) C4'-P energy: -27.049 bonds (distance) P-C4' energy: -26.735 flat angles C4'-P-C4' energy: -26.210 flat angles P-C4'-P energy: -23.239 tors. eta vs tors. theta energy: -43.417 Dist. restrs. and SS energy: 0.234 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 202 Temperature: 1.050000 Total energy: -443.203762 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -443.203762 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -443.358342 (E_RNA) where: Base-Base interactions energy: -304.401 where: short stacking energy: -146.422 Base-Backbone interact. energy: -0.337 local terms energy: -138.620681 where: bonds (distance) C4'-P energy: -26.374 bonds (distance) P-C4' energy: -20.552 flat angles C4'-P-C4' energy: -30.063 flat angles P-C4'-P energy: -18.250 tors. eta vs tors. theta energy: -43.382 Dist. restrs. and SS energy: 0.155 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 202 Temperature: 1.100000 Total energy: -433.267830 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -433.267830 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -434.246407 (E_RNA) where: Base-Base interactions energy: -298.544 where: short stacking energy: -134.715 Base-Backbone interact. energy: -0.099 local terms energy: -135.603398 where: bonds (distance) C4'-P energy: -24.387 bonds (distance) P-C4' energy: -22.142 flat angles C4'-P-C4' energy: -28.480 flat angles P-C4'-P energy: -23.295 tors. eta vs tors. theta energy: -37.300 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: 6, replica: 10 ===================================== Write number: 202 Temperature: 1.150000 Total energy: -435.632382 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -435.632382 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -435.995912 (E_RNA) where: Base-Base interactions energy: -299.861 where: short stacking energy: -112.970 Base-Backbone interact. energy: -0.168 local terms energy: -135.967098 where: bonds (distance) C4'-P energy: -24.387 bonds (distance) P-C4' energy: -27.774 flat angles C4'-P-C4' energy: -28.877 flat angles P-C4'-P energy: -16.183 tors. eta vs tors. theta energy: -38.747 Dist. restrs. and SS energy: 0.364 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 202 Temperature: 1.200000 Total energy: -401.435780 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -401.435780 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -402.588112 (E_RNA) where: Base-Base interactions energy: -278.976 where: short stacking energy: -124.455 Base-Backbone interact. energy: -0.074 local terms energy: -123.537615 where: bonds (distance) C4'-P energy: -21.882 bonds (distance) P-C4' energy: -24.883 flat angles C4'-P-C4' energy: -23.124 flat angles P-C4'-P energy: -18.229 tors. eta vs tors. theta energy: -35.419 Dist. restrs. and SS energy: 1.152 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 202 Temperature: 1.250000 Total energy: -394.649060 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -394.649060 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -396.194447 (E_RNA) where: Base-Base interactions energy: -268.397 where: short stacking energy: -119.376 Base-Backbone interact. energy: -0.071 local terms energy: -127.726997 where: bonds (distance) C4'-P energy: -24.276 bonds (distance) P-C4' energy: -27.695 flat angles C4'-P-C4' energy: -21.791 flat angles P-C4'-P energy: -21.180 tors. eta vs tors. theta energy: -32.786 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: 9, replica: 9 ===================================== Write number: 202 Temperature: 1.300000 Total energy: -373.313344 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -373.313344 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -375.458975 (E_RNA) where: Base-Base interactions energy: -254.442 where: short stacking energy: -113.542 Base-Backbone interact. energy: -0.405 local terms energy: -120.611244 where: bonds (distance) C4'-P energy: -20.555 bonds (distance) P-C4' energy: -26.165 flat angles C4'-P-C4' energy: -22.823 flat angles P-C4'-P energy: -20.946 tors. eta vs tors. theta energy: -30.122 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: 10, replica: 6 ===================================== Write number: 202 Temperature: 1.350000 Total energy: -360.445645 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -360.445645 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -361.058118 (E_RNA) where: Base-Base interactions energy: -248.848 where: short stacking energy: -112.894 Base-Backbone interact. energy: -0.280 local terms energy: -111.930884 where: bonds (distance) C4'-P energy: -25.021 bonds (distance) P-C4' energy: -23.999 flat angles C4'-P-C4' energy: -21.278 flat angles P-C4'-P energy: -16.454 tors. eta vs tors. theta energy: -25.177 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: 1, replica: 4 ===================================== Write number: 203 Temperature: 0.900000 Total energy: -470.311752 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -470.311752 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -471.734813 (E_RNA) where: Base-Base interactions energy: -326.548 where: short stacking energy: -135.113 Base-Backbone interact. energy: -0.166 local terms energy: -145.020844 where: bonds (distance) C4'-P energy: -22.834 bonds (distance) P-C4' energy: -26.932 flat angles C4'-P-C4' energy: -32.171 flat angles P-C4'-P energy: -19.605 tors. eta vs tors. theta energy: -43.479 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: 2, replica: 2 ===================================== Write number: 203 Temperature: 0.950000 Total energy: -474.591431 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -474.591431 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -475.009837 (E_RNA) where: Base-Base interactions energy: -329.951 where: short stacking energy: -146.969 Base-Backbone interact. energy: -0.830 local terms energy: -144.228989 where: bonds (distance) C4'-P energy: -24.497 bonds (distance) P-C4' energy: -28.110 flat angles C4'-P-C4' energy: -29.315 flat angles P-C4'-P energy: -22.579 tors. eta vs tors. theta energy: -39.729 Dist. restrs. and SS energy: 0.418 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 203 Temperature: 1.000000 Total energy: -445.640622 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -445.640622 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -445.658216 (E_RNA) where: Base-Base interactions energy: -305.937 where: short stacking energy: -146.472 Base-Backbone interact. energy: -0.705 local terms energy: -139.015942 where: bonds (distance) C4'-P energy: -20.514 bonds (distance) P-C4' energy: -21.113 flat angles C4'-P-C4' energy: -32.859 flat angles P-C4'-P energy: -20.133 tors. eta vs tors. theta energy: -44.397 Dist. restrs. and SS energy: 0.018 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 203 Temperature: 1.050000 Total energy: -449.013723 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -449.013723 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -449.480447 (E_RNA) where: Base-Base interactions energy: -302.816 where: short stacking energy: -131.400 Base-Backbone interact. energy: -0.055 local terms energy: -146.608682 where: bonds (distance) C4'-P energy: -23.981 bonds (distance) P-C4' energy: -25.058 flat angles C4'-P-C4' energy: -30.349 flat angles P-C4'-P energy: -20.110 tors. eta vs tors. theta energy: -47.111 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: 5, replica: 7 ===================================== Write number: 203 Temperature: 1.100000 Total energy: -431.628666 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -431.628666 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -431.853193 (E_RNA) where: Base-Base interactions energy: -290.610 where: short stacking energy: -137.465 Base-Backbone interact. energy: -0.871 local terms energy: -140.372645 where: bonds (distance) C4'-P energy: -22.318 bonds (distance) P-C4' energy: -23.971 flat angles C4'-P-C4' energy: -27.860 flat angles P-C4'-P energy: -22.466 tors. eta vs tors. theta energy: -43.756 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: 6, replica: 10 ===================================== Write number: 203 Temperature: 1.150000 Total energy: -415.928287 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -415.928287 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -416.166683 (E_RNA) where: Base-Base interactions energy: -287.661 where: short stacking energy: -120.449 Base-Backbone interact. energy: -0.149 local terms energy: -128.356645 where: bonds (distance) C4'-P energy: -18.479 bonds (distance) P-C4' energy: -27.095 flat angles C4'-P-C4' energy: -26.102 flat angles P-C4'-P energy: -18.618 tors. eta vs tors. theta energy: -38.063 Dist. restrs. and SS energy: 0.238 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 203 Temperature: 1.200000 Total energy: -372.127561 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -372.127561 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -374.112083 (E_RNA) where: Base-Base interactions energy: -248.793 where: short stacking energy: -118.556 Base-Backbone interact. energy: 0.890 local terms energy: -126.209093 where: bonds (distance) C4'-P energy: -23.646 bonds (distance) P-C4' energy: -24.719 flat angles C4'-P-C4' energy: -26.951 flat angles P-C4'-P energy: -18.660 tors. eta vs tors. theta energy: -32.234 Dist. restrs. and SS energy: 1.985 (S_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: 203 Temperature: 1.250000 Total energy: -400.856227 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -400.856227 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -403.664454 (E_RNA) where: Base-Base interactions energy: -281.113 where: short stacking energy: -135.196 Base-Backbone interact. energy: 0.390 local terms energy: -122.940665 where: bonds (distance) C4'-P energy: -21.198 bonds (distance) P-C4' energy: -23.283 flat angles C4'-P-C4' energy: -21.519 flat angles P-C4'-P energy: -17.094 tors. eta vs tors. theta energy: -39.846 Dist. restrs. and SS energy: 2.808 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 203 Temperature: 1.300000 Total energy: -355.331856 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -355.331856 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -355.594537 (E_RNA) where: Base-Base interactions energy: -227.514 where: short stacking energy: -109.097 Base-Backbone interact. energy: -0.159 local terms energy: -127.922268 where: bonds (distance) C4'-P energy: -22.112 bonds (distance) P-C4' energy: -25.085 flat angles C4'-P-C4' energy: -29.515 flat angles P-C4'-P energy: -19.403 tors. eta vs tors. theta energy: -31.807 Dist. restrs. and SS energy: 0.263 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 203 Temperature: 1.350000 Total energy: -340.699222 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -340.699222 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -341.061770 (E_RNA) where: Base-Base interactions energy: -236.407 where: short stacking energy: -114.129 Base-Backbone interact. energy: 0.782 local terms energy: -105.437577 where: bonds (distance) C4'-P energy: -13.712 bonds (distance) P-C4' energy: -17.328 flat angles C4'-P-C4' energy: -29.586 flat angles P-C4'-P energy: -13.351 tors. eta vs tors. theta energy: -31.461 Dist. restrs. and SS energy: 0.363 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 204 Temperature: 0.900000 Total energy: -473.907240 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -473.907240 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -476.758370 (E_RNA) where: Base-Base interactions energy: -327.694 where: short stacking energy: -136.653 Base-Backbone interact. energy: 0.574 local terms energy: -149.638354 where: bonds (distance) C4'-P energy: -24.735 bonds (distance) P-C4' energy: -31.095 flat angles C4'-P-C4' energy: -30.439 flat angles P-C4'-P energy: -21.035 tors. eta vs tors. theta energy: -42.333 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: 2 ===================================== Write number: 204 Temperature: 0.950000 Total energy: -476.927735 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.927735 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -476.984952 (E_RNA) where: Base-Base interactions energy: -330.249 where: short stacking energy: -127.260 Base-Backbone interact. energy: -0.426 local terms energy: -146.309472 where: bonds (distance) C4'-P energy: -28.780 bonds (distance) P-C4' energy: -28.108 flat angles C4'-P-C4' energy: -31.777 flat angles P-C4'-P energy: -20.104 tors. eta vs tors. theta energy: -37.540 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: 3 ===================================== Write number: 204 Temperature: 1.000000 Total energy: -435.189228 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -435.189228 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -435.315985 (E_RNA) where: Base-Base interactions energy: -291.883 where: short stacking energy: -140.537 Base-Backbone interact. energy: -1.025 local terms energy: -142.407933 where: bonds (distance) C4'-P energy: -26.759 bonds (distance) P-C4' energy: -27.684 flat angles C4'-P-C4' energy: -31.900 flat angles P-C4'-P energy: -16.580 tors. eta vs tors. theta energy: -39.485 Dist. restrs. and SS energy: 0.127 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 204 Temperature: 1.050000 Total energy: -459.886698 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -459.886698 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -459.994845 (E_RNA) where: Base-Base interactions energy: -322.303 where: short stacking energy: -139.639 Base-Backbone interact. energy: 0.236 local terms energy: -137.928135 where: bonds (distance) C4'-P energy: -27.023 bonds (distance) P-C4' energy: -23.410 flat angles C4'-P-C4' energy: -28.561 flat angles P-C4'-P energy: -16.918 tors. eta vs tors. theta energy: -42.016 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: 10 ===================================== Write number: 204 Temperature: 1.100000 Total energy: -446.265753 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -446.265753 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -446.460771 (E_RNA) where: Base-Base interactions energy: -309.727 where: short stacking energy: -129.679 Base-Backbone interact. energy: 0.151 local terms energy: -136.885061 where: bonds (distance) C4'-P energy: -24.493 bonds (distance) P-C4' energy: -27.718 flat angles C4'-P-C4' energy: -27.266 flat angles P-C4'-P energy: -22.019 tors. eta vs tors. theta energy: -35.389 Dist. restrs. and SS energy: 0.195 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 204 Temperature: 1.150000 Total energy: -429.310375 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -429.310375 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -429.627417 (E_RNA) where: Base-Base interactions energy: -294.345 where: short stacking energy: -144.151 Base-Backbone interact. energy: -0.030 local terms energy: -135.252203 where: bonds (distance) C4'-P energy: -23.558 bonds (distance) P-C4' energy: -19.366 flat angles C4'-P-C4' energy: -29.028 flat angles P-C4'-P energy: -21.948 tors. eta vs tors. theta energy: -41.351 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: 1 ===================================== Write number: 204 Temperature: 1.200000 Total energy: -407.988052 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -407.988052 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -409.629391 (E_RNA) where: Base-Base interactions energy: -276.588 where: short stacking energy: -125.061 Base-Backbone interact. energy: -1.151 local terms energy: -131.890749 where: bonds (distance) C4'-P energy: -21.106 bonds (distance) P-C4' energy: -24.123 flat angles C4'-P-C4' energy: -31.135 flat angles P-C4'-P energy: -17.769 tors. eta vs tors. theta energy: -37.758 Dist. restrs. and SS energy: 1.641 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 204 Temperature: 1.250000 Total energy: -369.521797 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -369.521797 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -369.652156 (E_RNA) where: Base-Base interactions energy: -252.279 where: short stacking energy: -119.782 Base-Backbone interact. energy: -0.208 local terms energy: -117.165875 where: bonds (distance) C4'-P energy: -16.771 bonds (distance) P-C4' energy: -26.056 flat angles C4'-P-C4' energy: -25.182 flat angles P-C4'-P energy: -16.552 tors. eta vs tors. theta energy: -32.605 Dist. restrs. and SS energy: 0.130 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 204 Temperature: 1.300000 Total energy: -373.782466 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -373.782466 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -375.504261 (E_RNA) where: Base-Base interactions energy: -250.957 where: short stacking energy: -113.137 Base-Backbone interact. energy: -0.384 local terms energy: -124.162592 where: bonds (distance) C4'-P energy: -22.980 bonds (distance) P-C4' energy: -26.162 flat angles C4'-P-C4' energy: -23.973 flat angles P-C4'-P energy: -19.290 tors. eta vs tors. theta energy: -31.757 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: 10, replica: 6 ===================================== Write number: 204 Temperature: 1.350000 Total energy: -352.605803 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -352.605803 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -353.045178 (E_RNA) where: Base-Base interactions energy: -233.153 where: short stacking energy: -114.022 Base-Backbone interact. energy: -0.474 local terms energy: -119.418190 where: bonds (distance) C4'-P energy: -23.504 bonds (distance) P-C4' energy: -23.338 flat angles C4'-P-C4' energy: -22.404 flat angles P-C4'-P energy: -18.283 tors. eta vs tors. theta energy: -31.889 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: 1, replica: 4 ===================================== Write number: 205 Temperature: 0.900000 Total energy: -474.343139 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -474.343139 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -474.531252 (E_RNA) where: Base-Base interactions energy: -326.244 where: short stacking energy: -142.323 Base-Backbone interact. energy: -0.394 local terms energy: -147.892999 where: bonds (distance) C4'-P energy: -25.877 bonds (distance) P-C4' energy: -30.264 flat angles C4'-P-C4' energy: -32.792 flat angles P-C4'-P energy: -18.699 tors. eta vs tors. theta energy: -40.262 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: 2 ===================================== Write number: 205 Temperature: 0.950000 Total energy: -478.974754 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -478.974754 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.014482 (E_RNA) where: Base-Base interactions energy: -336.281 where: short stacking energy: -142.886 Base-Backbone interact. energy: 1.969 local terms energy: -144.701800 where: bonds (distance) C4'-P energy: -25.260 bonds (distance) P-C4' energy: -30.487 flat angles C4'-P-C4' energy: -30.190 flat angles P-C4'-P energy: -21.661 tors. eta vs tors. theta energy: -37.104 Dist. restrs. and SS energy: 0.040 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 205 Temperature: 1.000000 Total energy: -448.773146 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -448.773146 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -449.175170 (E_RNA) where: Base-Base interactions energy: -303.734 where: short stacking energy: -147.220 Base-Backbone interact. energy: 0.046 local terms energy: -145.486841 where: bonds (distance) C4'-P energy: -29.350 bonds (distance) P-C4' energy: -18.341 flat angles C4'-P-C4' energy: -30.838 flat angles P-C4'-P energy: -24.452 tors. eta vs tors. theta energy: -42.505 Dist. restrs. and SS energy: 0.402 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 205 Temperature: 1.050000 Total energy: -460.296586 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -460.296586 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -460.836779 (E_RNA) where: Base-Base interactions energy: -316.376 where: short stacking energy: -146.355 Base-Backbone interact. energy: 4.375 local terms energy: -148.835185 where: bonds (distance) C4'-P energy: -23.009 bonds (distance) P-C4' energy: -31.851 flat angles C4'-P-C4' energy: -30.391 flat angles P-C4'-P energy: -23.271 tors. eta vs tors. theta energy: -40.312 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: 10 ===================================== Write number: 205 Temperature: 1.100000 Total energy: -444.167939 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -444.167939 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -444.433182 (E_RNA) where: Base-Base interactions energy: -299.697 where: short stacking energy: -127.036 Base-Backbone interact. energy: 0.482 local terms energy: -145.218087 where: bonds (distance) C4'-P energy: -21.330 bonds (distance) P-C4' energy: -31.296 flat angles C4'-P-C4' energy: -30.351 flat angles P-C4'-P energy: -22.421 tors. eta vs tors. theta energy: -39.820 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: 1 ===================================== Write number: 205 Temperature: 1.150000 Total energy: -435.593057 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -435.593057 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -435.753767 (E_RNA) where: Base-Base interactions energy: -296.983 where: short stacking energy: -143.127 Base-Backbone interact. energy: -0.280 local terms energy: -138.490565 where: bonds (distance) C4'-P energy: -20.546 bonds (distance) P-C4' energy: -26.248 flat angles C4'-P-C4' energy: -28.731 flat angles P-C4'-P energy: -20.420 tors. eta vs tors. theta energy: -42.547 Dist. restrs. and SS energy: 0.161 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 205 Temperature: 1.200000 Total energy: -413.761026 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -413.761026 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -414.139826 (E_RNA) where: Base-Base interactions energy: -279.869 where: short stacking energy: -118.512 Base-Backbone interact. energy: -0.738 local terms energy: -133.531946 where: bonds (distance) C4'-P energy: -22.890 bonds (distance) P-C4' energy: -25.872 flat angles C4'-P-C4' energy: -27.725 flat angles P-C4'-P energy: -17.958 tors. eta vs tors. theta energy: -39.087 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: 205 Temperature: 1.250000 Total energy: -357.478624 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -357.478624 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -357.950844 (E_RNA) where: Base-Base interactions energy: -237.414 where: short stacking energy: -122.687 Base-Backbone interact. energy: -0.568 local terms energy: -119.969079 where: bonds (distance) C4'-P energy: -21.605 bonds (distance) P-C4' energy: -22.094 flat angles C4'-P-C4' energy: -28.593 flat angles P-C4'-P energy: -14.756 tors. eta vs tors. theta energy: -32.922 Dist. restrs. and SS energy: 0.472 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 205 Temperature: 1.300000 Total energy: -355.499700 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -355.499700 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -356.079979 (E_RNA) where: Base-Base interactions energy: -235.686 where: short stacking energy: -106.417 Base-Backbone interact. energy: 2.175 local terms energy: -122.569134 where: bonds (distance) C4'-P energy: -22.808 bonds (distance) P-C4' energy: -23.064 flat angles C4'-P-C4' energy: -25.455 flat angles P-C4'-P energy: -20.267 tors. eta vs tors. theta energy: -30.975 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: 205 Temperature: 1.350000 Total energy: -341.818631 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -341.818631 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -343.108932 (E_RNA) where: Base-Base interactions energy: -232.899 where: short stacking energy: -94.757 Base-Backbone interact. energy: -0.389 local terms energy: -109.820840 where: bonds (distance) C4'-P energy: -23.512 bonds (distance) P-C4' energy: -24.522 flat angles C4'-P-C4' energy: -20.237 flat angles P-C4'-P energy: -17.426 tors. eta vs tors. theta energy: -24.124 Dist. restrs. and SS energy: 1.290 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 206 Temperature: 0.900000 Total energy: -478.474810 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -478.474810 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.659197 (E_RNA) where: Base-Base interactions energy: -334.385 where: short stacking energy: -140.462 Base-Backbone interact. energy: -0.487 local terms energy: -143.787458 where: bonds (distance) C4'-P energy: -26.798 bonds (distance) P-C4' energy: -28.472 flat angles C4'-P-C4' energy: -26.485 flat angles P-C4'-P energy: -23.663 tors. eta vs tors. theta energy: -38.369 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: 4 ===================================== Write number: 206 Temperature: 0.950000 Total energy: -447.794918 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -447.794918 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -448.019182 (E_RNA) where: Base-Base interactions energy: -301.800 where: short stacking energy: -128.171 Base-Backbone interact. energy: -0.036 local terms energy: -146.182601 where: bonds (distance) C4'-P energy: -23.960 bonds (distance) P-C4' energy: -27.368 flat angles C4'-P-C4' energy: -29.567 flat angles P-C4'-P energy: -24.813 tors. eta vs tors. theta energy: -40.474 Dist. restrs. and SS energy: 0.224 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 206 Temperature: 1.000000 Total energy: -464.231293 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -464.231293 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -464.356357 (E_RNA) where: Base-Base interactions energy: -315.763 where: short stacking energy: -143.227 Base-Backbone interact. energy: -0.479 local terms energy: -148.114114 where: bonds (distance) C4'-P energy: -30.857 bonds (distance) P-C4' energy: -26.017 flat angles C4'-P-C4' energy: -26.264 flat angles P-C4'-P energy: -24.260 tors. eta vs tors. theta energy: -40.716 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: 3 ===================================== Write number: 206 Temperature: 1.050000 Total energy: -439.734128 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -439.734128 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -440.197248 (E_RNA) where: Base-Base interactions energy: -291.749 where: short stacking energy: -132.789 Base-Backbone interact. energy: -0.102 local terms energy: -148.346285 where: bonds (distance) C4'-P energy: -28.582 bonds (distance) P-C4' energy: -24.734 flat angles C4'-P-C4' energy: -31.628 flat angles P-C4'-P energy: -21.307 tors. eta vs tors. theta energy: -42.096 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: 5, replica: 10 ===================================== Write number: 206 Temperature: 1.100000 Total energy: -432.836607 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -432.836607 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -433.216811 (E_RNA) where: Base-Base interactions energy: -309.954 where: short stacking energy: -130.709 Base-Backbone interact. energy: -0.668 local terms energy: -122.594099 where: bonds (distance) C4'-P energy: -26.371 bonds (distance) P-C4' energy: -18.580 flat angles C4'-P-C4' energy: -23.816 flat angles P-C4'-P energy: -16.226 tors. eta vs tors. theta energy: -37.601 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: 6, replica: 1 ===================================== Write number: 206 Temperature: 1.150000 Total energy: -426.803662 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -426.803662 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -427.500536 (E_RNA) where: Base-Base interactions energy: -285.246 where: short stacking energy: -137.611 Base-Backbone interact. energy: -0.285 local terms energy: -141.969869 where: bonds (distance) C4'-P energy: -25.662 bonds (distance) P-C4' energy: -25.876 flat angles C4'-P-C4' energy: -27.801 flat angles P-C4'-P energy: -20.538 tors. eta vs tors. theta energy: -42.092 Dist. restrs. and SS energy: 0.697 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 206 Temperature: 1.200000 Total energy: -365.979048 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -365.979048 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -366.350600 (E_RNA) where: Base-Base interactions energy: -250.431 where: short stacking energy: -120.737 Base-Backbone interact. energy: 1.533 local terms energy: -117.452856 where: bonds (distance) C4'-P energy: -17.606 bonds (distance) P-C4' energy: -21.676 flat angles C4'-P-C4' energy: -27.609 flat angles P-C4'-P energy: -17.942 tors. eta vs tors. theta energy: -32.620 Dist. restrs. and SS energy: 0.372 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 206 Temperature: 1.250000 Total energy: -357.961486 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -357.961486 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -358.377910 (E_RNA) where: Base-Base interactions energy: -237.418 where: short stacking energy: -108.654 Base-Backbone interact. energy: -0.232 local terms energy: -120.728664 where: bonds (distance) C4'-P energy: -28.155 bonds (distance) P-C4' energy: -27.347 flat angles C4'-P-C4' energy: -14.452 flat angles P-C4'-P energy: -19.940 tors. eta vs tors. theta energy: -30.835 Dist. restrs. and SS energy: 0.416 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 206 Temperature: 1.300000 Total energy: -365.703724 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -365.703724 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -366.322504 (E_RNA) where: Base-Base interactions energy: -238.236 where: short stacking energy: -113.744 Base-Backbone interact. energy: -0.188 local terms energy: -127.898114 where: bonds (distance) C4'-P energy: -30.539 bonds (distance) P-C4' energy: -12.805 flat angles C4'-P-C4' energy: -27.452 flat angles P-C4'-P energy: -23.112 tors. eta vs tors. theta energy: -33.991 Dist. restrs. and SS energy: 0.619 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 206 Temperature: 1.350000 Total energy: -354.117422 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -354.117422 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -354.478548 (E_RNA) where: Base-Base interactions energy: -239.572 where: short stacking energy: -113.949 Base-Backbone interact. energy: -1.014 local terms energy: -113.892134 where: bonds (distance) C4'-P energy: -23.263 bonds (distance) P-C4' energy: -17.903 flat angles C4'-P-C4' energy: -25.575 flat angles P-C4'-P energy: -14.948 tors. eta vs tors. theta energy: -32.203 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: 207 Temperature: 0.900000 Total energy: -471.593003 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -471.593003 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -472.086240 (E_RNA) where: Base-Base interactions energy: -331.483 where: short stacking energy: -140.802 Base-Backbone interact. energy: -0.675 local terms energy: -139.928861 where: bonds (distance) C4'-P energy: -23.134 bonds (distance) P-C4' energy: -26.481 flat angles C4'-P-C4' energy: -33.815 flat angles P-C4'-P energy: -18.977 tors. eta vs tors. theta energy: -37.521 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: 2, replica: 5 ===================================== Write number: 207 Temperature: 0.950000 Total energy: -476.713678 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.713678 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -476.964333 (E_RNA) where: Base-Base interactions energy: -330.250 where: short stacking energy: -141.455 Base-Backbone interact. energy: 0.902 local terms energy: -147.615732 where: bonds (distance) C4'-P energy: -28.801 bonds (distance) P-C4' energy: -27.744 flat angles C4'-P-C4' energy: -30.536 flat angles P-C4'-P energy: -18.970 tors. eta vs tors. theta energy: -41.565 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: 4 ===================================== Write number: 207 Temperature: 1.000000 Total energy: -453.091457 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -453.091457 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -453.245599 (E_RNA) where: Base-Base interactions energy: -299.155 where: short stacking energy: -136.544 Base-Backbone interact. energy: -0.804 local terms energy: -153.286589 where: bonds (distance) C4'-P energy: -29.732 bonds (distance) P-C4' energy: -32.567 flat angles C4'-P-C4' energy: -32.096 flat angles P-C4'-P energy: -18.403 tors. eta vs tors. theta energy: -40.488 Dist. restrs. and SS energy: 0.154 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 207 Temperature: 1.050000 Total energy: -439.258659 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -439.258659 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -439.646402 (E_RNA) where: Base-Base interactions energy: -299.246 where: short stacking energy: -127.996 Base-Backbone interact. energy: -0.193 local terms energy: -140.207732 where: bonds (distance) C4'-P energy: -25.715 bonds (distance) P-C4' energy: -23.811 flat angles C4'-P-C4' energy: -30.205 flat angles P-C4'-P energy: -22.120 tors. eta vs tors. theta energy: -38.357 Dist. restrs. and SS energy: 0.388 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 207 Temperature: 1.100000 Total energy: -439.926148 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -439.926148 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -440.239527 (E_RNA) where: Base-Base interactions energy: -296.334 where: short stacking energy: -140.861 Base-Backbone interact. energy: -0.082 local terms energy: -143.823591 where: bonds (distance) C4'-P energy: -28.405 bonds (distance) P-C4' energy: -24.672 flat angles C4'-P-C4' energy: -28.932 flat angles P-C4'-P energy: -19.685 tors. eta vs tors. theta energy: -42.129 Dist. restrs. and SS energy: 0.313 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 207 Temperature: 1.150000 Total energy: -424.980531 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -424.980531 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -425.204357 (E_RNA) where: Base-Base interactions energy: -291.627 where: short stacking energy: -123.278 Base-Backbone interact. energy: -0.435 local terms energy: -133.142586 where: bonds (distance) C4'-P energy: -17.913 bonds (distance) P-C4' energy: -28.455 flat angles C4'-P-C4' energy: -27.620 flat angles P-C4'-P energy: -17.900 tors. eta vs tors. theta energy: -41.255 Dist. restrs. and SS energy: 0.224 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 207 Temperature: 1.200000 Total energy: -389.103433 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -389.103433 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -390.942343 (E_RNA) where: Base-Base interactions energy: -261.300 where: short stacking energy: -115.120 Base-Backbone interact. energy: -0.176 local terms energy: -129.466865 where: bonds (distance) C4'-P energy: -28.887 bonds (distance) P-C4' energy: -22.612 flat angles C4'-P-C4' energy: -22.459 flat angles P-C4'-P energy: -17.831 tors. eta vs tors. theta energy: -37.679 Dist. restrs. and SS energy: 1.839 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 207 Temperature: 1.250000 Total energy: -372.292290 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -372.292290 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -372.868276 (E_RNA) where: Base-Base interactions energy: -237.990 where: short stacking energy: -117.793 Base-Backbone interact. energy: 0.269 local terms energy: -135.146656 where: bonds (distance) C4'-P energy: -26.663 bonds (distance) P-C4' energy: -27.263 flat angles C4'-P-C4' energy: -30.105 flat angles P-C4'-P energy: -19.532 tors. eta vs tors. theta energy: -31.583 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: 9, replica: 6 ===================================== Write number: 207 Temperature: 1.300000 Total energy: -370.301436 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -370.301436 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -371.643730 (E_RNA) where: Base-Base interactions energy: -229.663 where: short stacking energy: -106.896 Base-Backbone interact. energy: -0.015 local terms energy: -141.965059 where: bonds (distance) C4'-P energy: -26.784 bonds (distance) P-C4' energy: -29.630 flat angles C4'-P-C4' energy: -28.382 flat angles P-C4'-P energy: -20.974 tors. eta vs tors. theta energy: -36.195 Dist. restrs. and SS energy: 1.342 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 207 Temperature: 1.350000 Total energy: -364.853157 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -364.853157 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -365.003445 (E_RNA) where: Base-Base interactions energy: -246.775 where: short stacking energy: -104.708 Base-Backbone interact. energy: -0.126 local terms energy: -118.102056 where: bonds (distance) C4'-P energy: -20.772 bonds (distance) P-C4' energy: -25.728 flat angles C4'-P-C4' energy: -23.985 flat angles P-C4'-P energy: -17.327 tors. eta vs tors. theta energy: -30.290 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: 5 ===================================== Write number: 208 Temperature: 0.900000 Total energy: -479.203766 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -479.203766 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.233914 (E_RNA) where: Base-Base interactions energy: -330.843 where: short stacking energy: -140.157 Base-Backbone interact. energy: -0.247 local terms energy: -148.143777 where: bonds (distance) C4'-P energy: -29.387 bonds (distance) P-C4' energy: -25.884 flat angles C4'-P-C4' energy: -30.012 flat angles P-C4'-P energy: -24.147 tors. eta vs tors. theta energy: -38.714 Dist. restrs. and SS energy: 0.030 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 208 Temperature: 0.950000 Total energy: -467.507807 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -467.507807 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -467.627691 (E_RNA) where: Base-Base interactions energy: -333.214 where: short stacking energy: -138.380 Base-Backbone interact. energy: -0.198 local terms energy: -134.215479 where: bonds (distance) C4'-P energy: -25.453 bonds (distance) P-C4' energy: -27.602 flat angles C4'-P-C4' energy: -29.573 flat angles P-C4'-P energy: -12.325 tors. eta vs tors. theta energy: -39.263 Dist. restrs. and SS energy: 0.120 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 208 Temperature: 1.000000 Total energy: -478.036120 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -478.036120 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.112428 (E_RNA) where: Base-Base interactions energy: -328.613 where: short stacking energy: -140.593 Base-Backbone interact. energy: -1.055 local terms energy: -148.444480 where: bonds (distance) C4'-P energy: -25.218 bonds (distance) P-C4' energy: -31.053 flat angles C4'-P-C4' energy: -31.492 flat angles P-C4'-P energy: -21.493 tors. eta vs tors. theta energy: -39.188 Dist. restrs. and SS energy: 0.076 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 208 Temperature: 1.050000 Total energy: -452.206499 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -452.206499 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -452.604486 (E_RNA) where: Base-Base interactions energy: -300.969 where: short stacking energy: -139.723 Base-Backbone interact. energy: -0.004 local terms energy: -151.632035 where: bonds (distance) C4'-P energy: -30.233 bonds (distance) P-C4' energy: -23.509 flat angles C4'-P-C4' energy: -30.697 flat angles P-C4'-P energy: -22.039 tors. eta vs tors. theta energy: -45.154 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: 5, replica: 3 ===================================== Write number: 208 Temperature: 1.100000 Total energy: -433.319311 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -433.319311 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -434.299055 (E_RNA) where: Base-Base interactions energy: -299.660 where: short stacking energy: -128.556 Base-Backbone interact. energy: -0.021 local terms energy: -134.618236 where: bonds (distance) C4'-P energy: -21.532 bonds (distance) P-C4' energy: -23.482 flat angles C4'-P-C4' energy: -29.640 flat angles P-C4'-P energy: -19.705 tors. eta vs tors. theta energy: -40.259 Dist. restrs. and SS energy: 0.980 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 208 Temperature: 1.150000 Total energy: -402.510828 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -402.510828 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -402.850207 (E_RNA) where: Base-Base interactions energy: -269.863 where: short stacking energy: -131.631 Base-Backbone interact. energy: -0.037 local terms energy: -132.950529 where: bonds (distance) C4'-P energy: -27.918 bonds (distance) P-C4' energy: -17.831 flat angles C4'-P-C4' energy: -33.819 flat angles P-C4'-P energy: -18.526 tors. eta vs tors. theta energy: -34.856 Dist. restrs. and SS energy: 0.339 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 208 Temperature: 1.200000 Total energy: -388.779882 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -388.779882 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -391.491612 (E_RNA) where: Base-Base interactions energy: -268.327 where: short stacking energy: -125.942 Base-Backbone interact. energy: -0.411 local terms energy: -122.753459 where: bonds (distance) C4'-P energy: -23.129 bonds (distance) P-C4' energy: -23.957 flat angles C4'-P-C4' energy: -22.383 flat angles P-C4'-P energy: -19.153 tors. eta vs tors. theta energy: -34.132 Dist. restrs. and SS energy: 2.712 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 208 Temperature: 1.250000 Total energy: -379.189096 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -379.189096 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -379.299762 (E_RNA) where: Base-Base interactions energy: -263.657 where: short stacking energy: -118.512 Base-Backbone interact. energy: -0.535 local terms energy: -115.108439 where: bonds (distance) C4'-P energy: -20.322 bonds (distance) P-C4' energy: -20.661 flat angles C4'-P-C4' energy: -27.587 flat angles P-C4'-P energy: -17.481 tors. eta vs tors. theta energy: -29.059 Dist. restrs. and SS energy: 0.111 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 208 Temperature: 1.300000 Total energy: -366.863402 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -366.863402 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -366.907644 (E_RNA) where: Base-Base interactions energy: -247.246 where: short stacking energy: -113.776 Base-Backbone interact. energy: -0.312 local terms energy: -119.350186 where: bonds (distance) C4'-P energy: -23.429 bonds (distance) P-C4' energy: -19.277 flat angles C4'-P-C4' energy: -27.431 flat angles P-C4'-P energy: -20.210 tors. eta vs tors. theta energy: -29.003 Dist. restrs. and SS energy: 0.044 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 208 Temperature: 1.350000 Total energy: -369.578533 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -369.578533 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -369.976299 (E_RNA) where: Base-Base interactions energy: -256.152 where: short stacking energy: -109.417 Base-Backbone interact. energy: -0.236 local terms energy: -113.587854 where: bonds (distance) C4'-P energy: -19.600 bonds (distance) P-C4' energy: -22.867 flat angles C4'-P-C4' energy: -25.234 flat angles P-C4'-P energy: -20.583 tors. eta vs tors. theta energy: -25.304 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: 5 ===================================== Write number: 209 Temperature: 0.900000 Total energy: -477.827409 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.827409 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.106997 (E_RNA) where: Base-Base interactions energy: -338.244 where: short stacking energy: -147.027 Base-Backbone interact. energy: -0.051 local terms energy: -139.812018 where: bonds (distance) C4'-P energy: -24.610 bonds (distance) P-C4' energy: -24.849 flat angles C4'-P-C4' energy: -27.410 flat angles P-C4'-P energy: -20.580 tors. eta vs tors. theta energy: -42.362 Dist. restrs. and SS energy: 0.280 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 209 Temperature: 0.950000 Total energy: -466.078385 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -466.078385 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -466.207329 (E_RNA) where: Base-Base interactions energy: -322.021 where: short stacking energy: -136.144 Base-Backbone interact. energy: -0.484 local terms energy: -143.702484 where: bonds (distance) C4'-P energy: -24.458 bonds (distance) P-C4' energy: -30.936 flat angles C4'-P-C4' energy: -30.251 flat angles P-C4'-P energy: -20.416 tors. eta vs tors. theta energy: -37.641 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: 2 ===================================== Write number: 209 Temperature: 1.000000 Total energy: -470.230860 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -470.230860 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -470.459951 (E_RNA) where: Base-Base interactions energy: -329.604 where: short stacking energy: -133.417 Base-Backbone interact. energy: -0.496 local terms energy: -140.359530 where: bonds (distance) C4'-P energy: -28.131 bonds (distance) P-C4' energy: -26.174 flat angles C4'-P-C4' energy: -30.840 flat angles P-C4'-P energy: -18.576 tors. eta vs tors. theta energy: -36.639 Dist. restrs. and SS energy: 0.229 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 209 Temperature: 1.050000 Total energy: -442.909370 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -442.909370 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -443.010015 (E_RNA) where: Base-Base interactions energy: -305.111 where: short stacking energy: -139.250 Base-Backbone interact. energy: -0.375 local terms energy: -137.524438 where: bonds (distance) C4'-P energy: -21.291 bonds (distance) P-C4' energy: -25.062 flat angles C4'-P-C4' energy: -25.306 flat angles P-C4'-P energy: -24.375 tors. eta vs tors. theta energy: -41.490 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: 3 ===================================== Write number: 209 Temperature: 1.100000 Total energy: -426.616512 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -426.616512 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -427.123422 (E_RNA) where: Base-Base interactions energy: -290.066 where: short stacking energy: -131.945 Base-Backbone interact. energy: -1.488 local terms energy: -135.569795 where: bonds (distance) C4'-P energy: -21.013 bonds (distance) P-C4' energy: -26.271 flat angles C4'-P-C4' energy: -26.655 flat angles P-C4'-P energy: -20.475 tors. eta vs tors. theta energy: -41.156 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: 6, replica: 8 ===================================== Write number: 209 Temperature: 1.150000 Total energy: -387.388126 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -387.388126 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -387.601299 (E_RNA) where: Base-Base interactions energy: -257.900 where: short stacking energy: -128.185 Base-Backbone interact. energy: 0.832 local terms energy: -130.533417 where: bonds (distance) C4'-P energy: -25.360 bonds (distance) P-C4' energy: -25.542 flat angles C4'-P-C4' energy: -28.118 flat angles P-C4'-P energy: -17.391 tors. eta vs tors. theta energy: -34.123 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: 1 ===================================== Write number: 209 Temperature: 1.200000 Total energy: -407.602899 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -407.602899 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -407.722431 (E_RNA) where: Base-Base interactions energy: -284.135 where: short stacking energy: -116.803 Base-Backbone interact. energy: -0.357 local terms energy: -123.229976 where: bonds (distance) C4'-P energy: -14.790 bonds (distance) P-C4' energy: -30.732 flat angles C4'-P-C4' energy: -25.889 flat angles P-C4'-P energy: -13.864 tors. eta vs tors. theta energy: -37.956 Dist. restrs. and SS energy: 0.120 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 209 Temperature: 1.250000 Total energy: -387.906390 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -387.906390 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -388.054181 (E_RNA) where: Base-Base interactions energy: -257.363 where: short stacking energy: -122.013 Base-Backbone interact. energy: -0.028 local terms energy: -130.663544 where: bonds (distance) C4'-P energy: -26.517 bonds (distance) P-C4' energy: -21.881 flat angles C4'-P-C4' energy: -28.852 flat angles P-C4'-P energy: -19.736 tors. eta vs tors. theta energy: -33.677 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: 9, replica: 9 ===================================== Write number: 209 Temperature: 1.300000 Total energy: -363.080866 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -363.080866 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -364.396666 (E_RNA) where: Base-Base interactions energy: -251.122 where: short stacking energy: -114.567 Base-Backbone interact. energy: -0.360 local terms energy: -112.914827 where: bonds (distance) C4'-P energy: -25.552 bonds (distance) P-C4' energy: -16.883 flat angles C4'-P-C4' energy: -25.249 flat angles P-C4'-P energy: -11.764 tors. eta vs tors. theta energy: -33.466 Dist. restrs. and SS energy: 1.316 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 209 Temperature: 1.350000 Total energy: -365.702303 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -365.702303 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -366.308477 (E_RNA) where: Base-Base interactions energy: -233.167 where: short stacking energy: -117.034 Base-Backbone interact. energy: -0.005 local terms energy: -133.136513 where: bonds (distance) C4'-P energy: -26.120 bonds (distance) P-C4' energy: -23.458 flat angles C4'-P-C4' energy: -27.489 flat angles P-C4'-P energy: -20.417 tors. eta vs tors. theta energy: -35.654 Dist. restrs. and SS energy: 0.606 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 210 Temperature: 0.900000 Total energy: -480.315260 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.315260 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.790041 (E_RNA) where: Base-Base interactions energy: -329.612 where: short stacking energy: -142.463 Base-Backbone interact. energy: -0.764 local terms energy: -150.414033 where: bonds (distance) C4'-P energy: -28.103 bonds (distance) P-C4' energy: -27.482 flat angles C4'-P-C4' energy: -33.338 flat angles P-C4'-P energy: -19.149 tors. eta vs tors. theta energy: -42.342 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: 2, replica: 4 ===================================== Write number: 210 Temperature: 0.950000 Total energy: -469.666127 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -469.666127 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -469.754925 (E_RNA) where: Base-Base interactions energy: -332.362 where: short stacking energy: -141.988 Base-Backbone interact. energy: 3.523 local terms energy: -140.915948 where: bonds (distance) C4'-P energy: -28.347 bonds (distance) P-C4' energy: -21.955 flat angles C4'-P-C4' energy: -33.393 flat angles P-C4'-P energy: -18.715 tors. eta vs tors. theta energy: -38.506 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: 10 ===================================== Write number: 210 Temperature: 1.000000 Total energy: -466.852790 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -466.852790 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -466.924216 (E_RNA) where: Base-Base interactions energy: -318.837 where: short stacking energy: -138.226 Base-Backbone interact. energy: -0.072 local terms energy: -148.015146 where: bonds (distance) C4'-P energy: -22.180 bonds (distance) P-C4' energy: -32.025 flat angles C4'-P-C4' energy: -30.176 flat angles P-C4'-P energy: -18.346 tors. eta vs tors. theta energy: -45.289 Dist. restrs. and SS energy: 0.071 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 210 Temperature: 1.050000 Total energy: -456.297745 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -456.297745 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -456.541417 (E_RNA) where: Base-Base interactions energy: -321.981 where: short stacking energy: -133.324 Base-Backbone interact. energy: -0.200 local terms energy: -134.359875 where: bonds (distance) C4'-P energy: -21.849 bonds (distance) P-C4' energy: -26.659 flat angles C4'-P-C4' energy: -32.946 flat angles P-C4'-P energy: -19.545 tors. eta vs tors. theta energy: -33.362 Dist. restrs. and SS energy: 0.244 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 210 Temperature: 1.100000 Total energy: -406.956000 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -406.956000 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -408.844006 (E_RNA) where: Base-Base interactions energy: -280.084 where: short stacking energy: -125.502 Base-Backbone interact. energy: -0.187 local terms energy: -128.573341 where: bonds (distance) C4'-P energy: -24.999 bonds (distance) P-C4' energy: -22.035 flat angles C4'-P-C4' energy: -27.609 flat angles P-C4'-P energy: -16.067 tors. eta vs tors. theta energy: -37.863 Dist. restrs. and SS energy: 1.888 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 210 Temperature: 1.150000 Total energy: -417.217235 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -417.217235 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -417.527523 (E_RNA) where: Base-Base interactions energy: -287.599 where: short stacking energy: -138.323 Base-Backbone interact. energy: -0.018 local terms energy: -129.910416 where: bonds (distance) C4'-P energy: -25.331 bonds (distance) P-C4' energy: -29.243 flat angles C4'-P-C4' energy: -19.891 flat angles P-C4'-P energy: -13.855 tors. eta vs tors. theta energy: -41.591 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: 7, replica: 7 ===================================== Write number: 210 Temperature: 1.200000 Total energy: -395.422062 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -395.422062 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -395.545253 (E_RNA) where: Base-Base interactions energy: -273.702 where: short stacking energy: -117.421 Base-Backbone interact. energy: -0.597 local terms energy: -121.246324 where: bonds (distance) C4'-P energy: -17.554 bonds (distance) P-C4' energy: -30.809 flat angles C4'-P-C4' energy: -23.974 flat angles P-C4'-P energy: -17.534 tors. eta vs tors. theta energy: -31.375 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: 210 Temperature: 1.250000 Total energy: -369.908102 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -369.908102 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -371.458034 (E_RNA) where: Base-Base interactions energy: -239.674 where: short stacking energy: -103.112 Base-Backbone interact. energy: -1.227 local terms energy: -130.557481 where: bonds (distance) C4'-P energy: -24.867 bonds (distance) P-C4' energy: -26.014 flat angles C4'-P-C4' energy: -29.100 flat angles P-C4'-P energy: -16.122 tors. eta vs tors. theta energy: -34.455 Dist. restrs. and SS energy: 1.550 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 210 Temperature: 1.300000 Total energy: -381.281622 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -381.281622 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -381.591714 (E_RNA) where: Base-Base interactions energy: -249.449 where: short stacking energy: -119.977 Base-Backbone interact. energy: -0.008 local terms energy: -132.135101 where: bonds (distance) C4'-P energy: -25.253 bonds (distance) P-C4' energy: -23.636 flat angles C4'-P-C4' energy: -29.714 flat angles P-C4'-P energy: -13.955 tors. eta vs tors. theta energy: -39.577 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: 9 ===================================== Write number: 210 Temperature: 1.350000 Total energy: -344.717344 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -344.717344 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -346.631599 (E_RNA) where: Base-Base interactions energy: -231.229 where: short stacking energy: -102.524 Base-Backbone interact. energy: -1.201 local terms energy: -114.202131 where: bonds (distance) C4'-P energy: -27.451 bonds (distance) P-C4' energy: -16.484 flat angles C4'-P-C4' energy: -20.385 flat angles P-C4'-P energy: -17.183 tors. eta vs tors. theta energy: -32.699 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: 1, replica: 5 ===================================== Write number: 211 Temperature: 0.900000 Total energy: -479.715627 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -479.715627 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.951172 (E_RNA) where: Base-Base interactions energy: -332.750 where: short stacking energy: -141.794 Base-Backbone interact. energy: -0.099 local terms energy: -147.101828 where: bonds (distance) C4'-P energy: -24.457 bonds (distance) P-C4' energy: -28.925 flat angles C4'-P-C4' energy: -29.729 flat angles P-C4'-P energy: -21.082 tors. eta vs tors. theta energy: -42.908 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: 10 ===================================== Write number: 211 Temperature: 0.950000 Total energy: -463.167247 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -463.167247 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -463.332278 (E_RNA) where: Base-Base interactions energy: -313.948 where: short stacking energy: -142.763 Base-Backbone interact. energy: -0.552 local terms energy: -148.832535 where: bonds (distance) C4'-P energy: -25.765 bonds (distance) P-C4' energy: -29.884 flat angles C4'-P-C4' energy: -28.980 flat angles P-C4'-P energy: -20.226 tors. eta vs tors. theta energy: -43.978 Dist. restrs. and SS energy: 0.165 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 211 Temperature: 1.000000 Total energy: -466.705576 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -466.705576 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -466.954127 (E_RNA) where: Base-Base interactions energy: -318.042 where: short stacking energy: -138.103 Base-Backbone interact. energy: -0.671 local terms energy: -148.240380 where: bonds (distance) C4'-P energy: -29.890 bonds (distance) P-C4' energy: -30.052 flat angles C4'-P-C4' energy: -28.073 flat angles P-C4'-P energy: -22.066 tors. eta vs tors. theta energy: -38.160 Dist. restrs. and SS energy: 0.249 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 211 Temperature: 1.050000 Total energy: -423.141639 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -423.141639 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -423.394818 (E_RNA) where: Base-Base interactions energy: -278.729 where: short stacking energy: -135.140 Base-Backbone interact. energy: -1.221 local terms energy: -143.444986 where: bonds (distance) C4'-P energy: -25.990 bonds (distance) P-C4' energy: -26.395 flat angles C4'-P-C4' energy: -30.222 flat angles P-C4'-P energy: -21.018 tors. eta vs tors. theta energy: -39.820 Dist. restrs. and SS energy: 0.253 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 211 Temperature: 1.100000 Total energy: -446.205111 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -446.205111 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -446.523754 (E_RNA) where: Base-Base interactions energy: -312.815 where: short stacking energy: -125.770 Base-Backbone interact. energy: -0.248 local terms energy: -133.461234 where: bonds (distance) C4'-P energy: -27.251 bonds (distance) P-C4' energy: -26.207 flat angles C4'-P-C4' energy: -25.211 flat angles P-C4'-P energy: -19.250 tors. eta vs tors. theta energy: -35.542 Dist. restrs. and SS energy: 0.319 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 211 Temperature: 1.150000 Total energy: -388.240590 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -388.240590 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -389.608610 (E_RNA) where: Base-Base interactions energy: -254.319 where: short stacking energy: -110.863 Base-Backbone interact. energy: -0.650 local terms energy: -134.639609 where: bonds (distance) C4'-P energy: -27.568 bonds (distance) P-C4' energy: -26.502 flat angles C4'-P-C4' energy: -26.019 flat angles P-C4'-P energy: -20.350 tors. eta vs tors. theta energy: -34.201 Dist. restrs. and SS energy: 1.368 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 211 Temperature: 1.200000 Total energy: -380.253809 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -380.253809 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -380.587212 (E_RNA) where: Base-Base interactions energy: -256.915 where: short stacking energy: -109.008 Base-Backbone interact. energy: -0.371 local terms energy: -123.301314 where: bonds (distance) C4'-P energy: -18.637 bonds (distance) P-C4' energy: -22.280 flat angles C4'-P-C4' energy: -29.433 flat angles P-C4'-P energy: -17.091 tors. eta vs tors. theta energy: -35.859 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: 8, replica: 6 ===================================== Write number: 211 Temperature: 1.250000 Total energy: -378.182017 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -378.182017 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -379.105413 (E_RNA) where: Base-Base interactions energy: -252.178 where: short stacking energy: -116.801 Base-Backbone interact. energy: -0.202 local terms energy: -126.725263 where: bonds (distance) C4'-P energy: -17.768 bonds (distance) P-C4' energy: -23.605 flat angles C4'-P-C4' energy: -32.374 flat angles P-C4'-P energy: -16.540 tors. eta vs tors. theta energy: -36.438 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: 1 ===================================== Write number: 211 Temperature: 1.300000 Total energy: -354.649023 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -354.649023 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -355.967248 (E_RNA) where: Base-Base interactions energy: -238.232 where: short stacking energy: -113.540 Base-Backbone interact. energy: 0.346 local terms energy: -118.081578 where: bonds (distance) C4'-P energy: -23.579 bonds (distance) P-C4' energy: -24.165 flat angles C4'-P-C4' energy: -15.932 flat angles P-C4'-P energy: -19.157 tors. eta vs tors. theta energy: -35.248 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: 10, replica: 9 ===================================== Write number: 211 Temperature: 1.350000 Total energy: -345.637502 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -345.637502 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -346.733446 (E_RNA) where: Base-Base interactions energy: -240.726 where: short stacking energy: -89.359 Base-Backbone interact. energy: -0.243 local terms energy: -105.765171 where: bonds (distance) C4'-P energy: -18.440 bonds (distance) P-C4' energy: -22.117 flat angles C4'-P-C4' energy: -19.733 flat angles P-C4'-P energy: -15.359 tors. eta vs tors. theta energy: -30.116 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: 5 ===================================== Write number: 212 Temperature: 0.900000 Total energy: -480.823196 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.823196 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.971766 (E_RNA) where: Base-Base interactions energy: -332.806 where: short stacking energy: -151.214 Base-Backbone interact. energy: -0.554 local terms energy: -147.611165 where: bonds (distance) C4'-P energy: -30.786 bonds (distance) P-C4' energy: -29.685 flat angles C4'-P-C4' energy: -26.645 flat angles P-C4'-P energy: -18.900 tors. eta vs tors. theta energy: -41.597 Dist. restrs. and SS energy: 0.149 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 212 Temperature: 0.950000 Total energy: -459.259302 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -459.259302 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -459.564519 (E_RNA) where: Base-Base interactions energy: -314.757 where: short stacking energy: -136.995 Base-Backbone interact. energy: 0.715 local terms energy: -145.523323 where: bonds (distance) C4'-P energy: -28.426 bonds (distance) P-C4' energy: -25.724 flat angles C4'-P-C4' energy: -29.354 flat angles P-C4'-P energy: -18.462 tors. eta vs tors. theta energy: -43.557 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: 3, replica: 4 ===================================== Write number: 212 Temperature: 1.000000 Total energy: -466.375154 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -466.375154 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -466.559366 (E_RNA) where: Base-Base interactions energy: -320.387 where: short stacking energy: -138.184 Base-Backbone interact. energy: -0.303 local terms energy: -145.869729 where: bonds (distance) C4'-P energy: -26.181 bonds (distance) P-C4' energy: -27.119 flat angles C4'-P-C4' energy: -27.795 flat angles P-C4'-P energy: -22.594 tors. eta vs tors. theta energy: -42.180 Dist. restrs. and SS energy: 0.184 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 212 Temperature: 1.050000 Total energy: -441.349976 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -441.349976 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -441.649935 (E_RNA) where: Base-Base interactions energy: -296.550 where: short stacking energy: -141.422 Base-Backbone interact. energy: -0.079 local terms energy: -145.021306 where: bonds (distance) C4'-P energy: -23.004 bonds (distance) P-C4' energy: -25.403 flat angles C4'-P-C4' energy: -31.723 flat angles P-C4'-P energy: -21.357 tors. eta vs tors. theta energy: -43.535 Dist. restrs. and SS energy: 0.300 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 212 Temperature: 1.100000 Total energy: -447.010928 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -447.010928 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -447.206281 (E_RNA) where: Base-Base interactions energy: -316.013 where: short stacking energy: -127.883 Base-Backbone interact. energy: -0.264 local terms energy: -130.928692 where: bonds (distance) C4'-P energy: -24.920 bonds (distance) P-C4' energy: -20.392 flat angles C4'-P-C4' energy: -27.067 flat angles P-C4'-P energy: -22.429 tors. eta vs tors. theta energy: -36.120 Dist. restrs. and SS energy: 0.195 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 212 Temperature: 1.150000 Total energy: -383.272469 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -383.272469 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -383.393732 (E_RNA) where: Base-Base interactions energy: -254.044 where: short stacking energy: -114.939 Base-Backbone interact. energy: -0.168 local terms energy: -129.182013 where: bonds (distance) C4'-P energy: -22.785 bonds (distance) P-C4' energy: -22.214 flat angles C4'-P-C4' energy: -28.146 flat angles P-C4'-P energy: -17.351 tors. eta vs tors. theta energy: -38.685 Dist. restrs. and SS energy: 0.121 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 212 Temperature: 1.200000 Total energy: -408.413430 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -408.413430 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -410.189743 (E_RNA) where: Base-Base interactions energy: -279.108 where: short stacking energy: -126.063 Base-Backbone interact. energy: -0.044 local terms energy: -131.037664 where: bonds (distance) C4'-P energy: -18.301 bonds (distance) P-C4' energy: -30.319 flat angles C4'-P-C4' energy: -29.895 flat angles P-C4'-P energy: -14.422 tors. eta vs tors. theta energy: -38.101 Dist. restrs. and SS energy: 1.776 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 212 Temperature: 1.250000 Total energy: -371.468359 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -371.468359 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -371.931425 (E_RNA) where: Base-Base interactions energy: -249.642 where: short stacking energy: -123.267 Base-Backbone interact. energy: -0.227 local terms energy: -122.063177 where: bonds (distance) C4'-P energy: -19.507 bonds (distance) P-C4' energy: -22.252 flat angles C4'-P-C4' energy: -25.415 flat angles P-C4'-P energy: -19.866 tors. eta vs tors. theta energy: -35.024 Dist. restrs. and SS energy: 0.463 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 212 Temperature: 1.300000 Total energy: -346.434773 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -346.434773 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -346.699777 (E_RNA) where: Base-Base interactions energy: -232.190 where: short stacking energy: -103.617 Base-Backbone interact. energy: -0.098 local terms energy: -114.411546 where: bonds (distance) C4'-P energy: -23.053 bonds (distance) P-C4' energy: -23.812 flat angles C4'-P-C4' energy: -23.153 flat angles P-C4'-P energy: -14.550 tors. eta vs tors. theta energy: -29.843 Dist. restrs. and SS energy: 0.265 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 212 Temperature: 1.350000 Total energy: -352.770629 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -352.770629 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -356.114962 (E_RNA) where: Base-Base interactions energy: -246.603 where: short stacking energy: -113.313 Base-Backbone interact. energy: -0.780 local terms energy: -108.731951 where: bonds (distance) C4'-P energy: -17.677 bonds (distance) P-C4' energy: -16.670 flat angles C4'-P-C4' energy: -23.445 flat angles P-C4'-P energy: -14.923 tors. eta vs tors. theta energy: -36.016 Dist. restrs. and SS energy: 3.344 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 213 Temperature: 0.900000 Total energy: -482.247826 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -482.247826 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.387351 (E_RNA) where: Base-Base interactions energy: -330.640 where: short stacking energy: -146.377 Base-Backbone interact. energy: -0.021 local terms energy: -151.726452 where: bonds (distance) C4'-P energy: -29.492 bonds (distance) P-C4' energy: -26.817 flat angles C4'-P-C4' energy: -29.281 flat angles P-C4'-P energy: -24.979 tors. eta vs tors. theta energy: -41.157 Dist. restrs. and SS energy: 0.140 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 213 Temperature: 0.950000 Total energy: -462.658229 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -462.658229 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -463.256112 (E_RNA) where: Base-Base interactions energy: -323.421 where: short stacking energy: -132.803 Base-Backbone interact. energy: 2.401 local terms energy: -142.235512 where: bonds (distance) C4'-P energy: -25.928 bonds (distance) P-C4' energy: -27.918 flat angles C4'-P-C4' energy: -28.382 flat angles P-C4'-P energy: -17.736 tors. eta vs tors. theta energy: -42.271 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: 3, replica: 4 ===================================== Write number: 213 Temperature: 1.000000 Total energy: -457.944937 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -457.944937 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -458.348042 (E_RNA) where: Base-Base interactions energy: -313.634 where: short stacking energy: -135.644 Base-Backbone interact. energy: 2.765 local terms energy: -147.479333 where: bonds (distance) C4'-P energy: -30.304 bonds (distance) P-C4' energy: -29.127 flat angles C4'-P-C4' energy: -27.915 flat angles P-C4'-P energy: -20.121 tors. eta vs tors. theta energy: -40.013 Dist. restrs. and SS energy: 0.403 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 213 Temperature: 1.050000 Total energy: -443.216599 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -443.216599 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -443.395411 (E_RNA) where: Base-Base interactions energy: -306.440 where: short stacking energy: -130.260 Base-Backbone interact. energy: -0.908 local terms energy: -136.047123 where: bonds (distance) C4'-P energy: -27.281 bonds (distance) P-C4' energy: -24.384 flat angles C4'-P-C4' energy: -27.572 flat angles P-C4'-P energy: -21.493 tors. eta vs tors. theta energy: -35.318 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: 8 ===================================== Write number: 213 Temperature: 1.100000 Total energy: -445.129587 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -445.129587 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -445.538383 (E_RNA) where: Base-Base interactions energy: -302.137 where: short stacking energy: -147.001 Base-Backbone interact. energy: 0.243 local terms energy: -143.644986 where: bonds (distance) C4'-P energy: -27.877 bonds (distance) P-C4' energy: -25.137 flat angles C4'-P-C4' energy: -27.868 flat angles P-C4'-P energy: -20.916 tors. eta vs tors. theta energy: -41.848 Dist. restrs. and SS energy: 0.409 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 213 Temperature: 1.150000 Total energy: -429.062289 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -429.062289 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -430.738070 (E_RNA) where: Base-Base interactions energy: -306.764 where: short stacking energy: -133.025 Base-Backbone interact. energy: -0.177 local terms energy: -123.796677 where: bonds (distance) C4'-P energy: -21.534 bonds (distance) P-C4' energy: -18.685 flat angles C4'-P-C4' energy: -20.122 flat angles P-C4'-P energy: -17.667 tors. eta vs tors. theta energy: -45.788 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: 7, replica: 3 ===================================== Write number: 213 Temperature: 1.200000 Total energy: -390.621808 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -390.621808 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -390.663520 (E_RNA) where: Base-Base interactions energy: -265.959 where: short stacking energy: -129.854 Base-Backbone interact. energy: -0.776 local terms energy: -123.928991 where: bonds (distance) C4'-P energy: -24.892 bonds (distance) P-C4' energy: -19.472 flat angles C4'-P-C4' energy: -20.255 flat angles P-C4'-P energy: -20.819 tors. eta vs tors. theta energy: -38.491 Dist. restrs. and SS energy: 0.042 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 213 Temperature: 1.250000 Total energy: -347.198369 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -347.198369 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -347.387914 (E_RNA) where: Base-Base interactions energy: -230.465 where: short stacking energy: -102.636 Base-Backbone interact. energy: -0.034 local terms energy: -116.888995 where: bonds (distance) C4'-P energy: -25.160 bonds (distance) P-C4' energy: -27.345 flat angles C4'-P-C4' energy: -30.853 flat angles P-C4'-P energy: -10.526 tors. eta vs tors. theta energy: -23.006 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: 6 ===================================== Write number: 213 Temperature: 1.300000 Total energy: -368.965831 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -368.965831 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -369.099424 (E_RNA) where: Base-Base interactions energy: -240.378 where: short stacking energy: -110.952 Base-Backbone interact. energy: -1.185 local terms energy: -127.536032 where: bonds (distance) C4'-P energy: -25.430 bonds (distance) P-C4' energy: -27.921 flat angles C4'-P-C4' energy: -25.709 flat angles P-C4'-P energy: -12.113 tors. eta vs tors. theta energy: -36.363 Dist. restrs. and SS energy: 0.134 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 213 Temperature: 1.350000 Total energy: -346.336835 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -346.336835 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -346.709510 (E_RNA) where: Base-Base interactions energy: -239.083 where: short stacking energy: -103.807 Base-Backbone interact. energy: -0.204 local terms energy: -107.422310 where: bonds (distance) C4'-P energy: -24.532 bonds (distance) P-C4' energy: -22.393 flat angles C4'-P-C4' energy: -17.141 flat angles P-C4'-P energy: -14.391 tors. eta vs tors. theta energy: -28.965 Dist. restrs. and SS energy: 0.373 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 214 Temperature: 0.900000 Total energy: -484.494045 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.494045 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.617384 (E_RNA) where: Base-Base interactions energy: -340.613 where: short stacking energy: -148.970 Base-Backbone interact. energy: -0.166 local terms energy: -143.838588 where: bonds (distance) C4'-P energy: -21.423 bonds (distance) P-C4' energy: -25.539 flat angles C4'-P-C4' energy: -32.924 flat angles P-C4'-P energy: -20.346 tors. eta vs tors. theta energy: -43.607 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: 10 ===================================== Write number: 214 Temperature: 0.950000 Total energy: -464.025575 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -464.025575 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -464.538322 (E_RNA) where: Base-Base interactions energy: -319.620 where: short stacking energy: -135.357 Base-Backbone interact. energy: -0.350 local terms energy: -144.568346 where: bonds (distance) C4'-P energy: -26.870 bonds (distance) P-C4' energy: -25.752 flat angles C4'-P-C4' energy: -26.050 flat angles P-C4'-P energy: -21.786 tors. eta vs tors. theta energy: -44.111 Dist. restrs. and SS energy: 0.513 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 214 Temperature: 1.000000 Total energy: -448.362505 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -448.362505 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -448.690891 (E_RNA) where: Base-Base interactions energy: -309.840 where: short stacking energy: -133.982 Base-Backbone interact. energy: -0.253 local terms energy: -138.598036 where: bonds (distance) C4'-P energy: -25.910 bonds (distance) P-C4' energy: -20.262 flat angles C4'-P-C4' energy: -32.023 flat angles P-C4'-P energy: -21.186 tors. eta vs tors. theta energy: -39.217 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: 4 ===================================== Write number: 214 Temperature: 1.050000 Total energy: -446.419887 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -446.419887 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -446.449031 (E_RNA) where: Base-Base interactions energy: -295.219 where: short stacking energy: -141.386 Base-Backbone interact. energy: -0.313 local terms energy: -150.917117 where: bonds (distance) C4'-P energy: -23.108 bonds (distance) P-C4' energy: -29.717 flat angles C4'-P-C4' energy: -34.180 flat angles P-C4'-P energy: -19.349 tors. eta vs tors. theta energy: -44.565 Dist. restrs. and SS energy: 0.029 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 214 Temperature: 1.100000 Total energy: -422.903919 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -422.903919 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -423.108471 (E_RNA) where: Base-Base interactions energy: -287.353 where: short stacking energy: -133.480 Base-Backbone interact. energy: -0.509 local terms energy: -135.246798 where: bonds (distance) C4'-P energy: -16.476 bonds (distance) P-C4' energy: -28.600 flat angles C4'-P-C4' energy: -26.769 flat angles P-C4'-P energy: -23.088 tors. eta vs tors. theta energy: -40.313 Dist. restrs. and SS energy: 0.205 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 214 Temperature: 1.150000 Total energy: -444.143864 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -444.143864 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -444.521795 (E_RNA) where: Base-Base interactions energy: -304.252 where: short stacking energy: -130.796 Base-Backbone interact. energy: -0.383 local terms energy: -139.887661 where: bonds (distance) C4'-P energy: -20.310 bonds (distance) P-C4' energy: -32.590 flat angles C4'-P-C4' energy: -26.976 flat angles P-C4'-P energy: -21.156 tors. eta vs tors. theta energy: -38.856 Dist. restrs. and SS energy: 0.378 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 214 Temperature: 1.200000 Total energy: -388.165647 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -388.165647 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -388.743404 (E_RNA) where: Base-Base interactions energy: -248.453 where: short stacking energy: -127.243 Base-Backbone interact. energy: -0.861 local terms energy: -139.429809 where: bonds (distance) C4'-P energy: -20.917 bonds (distance) P-C4' energy: -30.330 flat angles C4'-P-C4' energy: -27.066 flat angles P-C4'-P energy: -26.597 tors. eta vs tors. theta energy: -34.520 Dist. restrs. and SS energy: 0.578 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 214 Temperature: 1.250000 Total energy: -366.462378 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -366.462378 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -366.819131 (E_RNA) where: Base-Base interactions energy: -244.872 where: short stacking energy: -110.575 Base-Backbone interact. energy: -0.168 local terms energy: -121.779347 where: bonds (distance) C4'-P energy: -24.706 bonds (distance) P-C4' energy: -22.166 flat angles C4'-P-C4' energy: -20.388 flat angles P-C4'-P energy: -21.014 tors. eta vs tors. theta energy: -33.506 Dist. restrs. and SS energy: 0.357 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 214 Temperature: 1.300000 Total energy: -372.729493 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -372.729493 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -373.257758 (E_RNA) where: Base-Base interactions energy: -254.789 where: short stacking energy: -107.374 Base-Backbone interact. energy: -0.119 local terms energy: -118.349255 where: bonds (distance) C4'-P energy: -15.951 bonds (distance) P-C4' energy: -25.714 flat angles C4'-P-C4' energy: -26.401 flat angles P-C4'-P energy: -15.137 tors. eta vs tors. theta energy: -35.146 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: 10, replica: 6 ===================================== Write number: 214 Temperature: 1.350000 Total energy: -347.671347 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -347.671347 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -348.424546 (E_RNA) where: Base-Base interactions energy: -232.946 where: short stacking energy: -106.361 Base-Backbone interact. energy: -0.228 local terms energy: -115.250192 where: bonds (distance) C4'-P energy: -22.818 bonds (distance) P-C4' energy: -24.616 flat angles C4'-P-C4' energy: -20.626 flat angles P-C4'-P energy: -21.538 tors. eta vs tors. theta energy: -25.652 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: 5 ===================================== Write number: 215 Temperature: 0.900000 Total energy: -486.143546 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.143546 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.437931 (E_RNA) where: Base-Base interactions energy: -333.617 where: short stacking energy: -150.737 Base-Backbone interact. energy: -0.320 local terms energy: -152.501264 where: bonds (distance) C4'-P energy: -28.569 bonds (distance) P-C4' energy: -31.203 flat angles C4'-P-C4' energy: -29.709 flat angles P-C4'-P energy: -22.287 tors. eta vs tors. theta energy: -40.734 Dist. restrs. and SS energy: 0.294 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 215 Temperature: 0.950000 Total energy: -445.869318 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -445.869318 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -445.973487 (E_RNA) where: Base-Base interactions energy: -301.086 where: short stacking energy: -128.328 Base-Backbone interact. energy: -0.142 local terms energy: -144.745682 where: bonds (distance) C4'-P energy: -28.490 bonds (distance) P-C4' energy: -29.504 flat angles C4'-P-C4' energy: -31.987 flat angles P-C4'-P energy: -16.828 tors. eta vs tors. theta energy: -37.936 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: 10 ===================================== Write number: 215 Temperature: 1.000000 Total energy: -453.956655 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -453.956655 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -454.011658 (E_RNA) where: Base-Base interactions energy: -315.566 where: short stacking energy: -130.719 Base-Backbone interact. energy: -0.207 local terms energy: -138.238443 where: bonds (distance) C4'-P energy: -22.495 bonds (distance) P-C4' energy: -26.032 flat angles C4'-P-C4' energy: -30.853 flat angles P-C4'-P energy: -19.354 tors. eta vs tors. theta energy: -39.504 Dist. restrs. and SS energy: 0.055 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 215 Temperature: 1.050000 Total energy: -443.471615 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -443.471615 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -443.720258 (E_RNA) where: Base-Base interactions energy: -304.339 where: short stacking energy: -143.971 Base-Backbone interact. energy: -0.024 local terms energy: -139.357369 where: bonds (distance) C4'-P energy: -26.389 bonds (distance) P-C4' energy: -25.435 flat angles C4'-P-C4' energy: -26.731 flat angles P-C4'-P energy: -17.582 tors. eta vs tors. theta energy: -43.222 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: 7 ===================================== Write number: 215 Temperature: 1.100000 Total energy: -439.323375 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -439.323375 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -439.440265 (E_RNA) where: Base-Base interactions energy: -301.735 where: short stacking energy: -134.243 Base-Backbone interact. energy: -0.222 local terms energy: -137.483807 where: bonds (distance) C4'-P energy: -21.604 bonds (distance) P-C4' energy: -27.029 flat angles C4'-P-C4' energy: -27.922 flat angles P-C4'-P energy: -17.520 tors. eta vs tors. theta energy: -43.408 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: 215 Temperature: 1.150000 Total energy: -419.519245 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -419.519245 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -419.669601 (E_RNA) where: Base-Base interactions energy: -285.843 where: short stacking energy: -136.084 Base-Backbone interact. energy: -0.164 local terms energy: -133.662542 where: bonds (distance) C4'-P energy: -20.024 bonds (distance) P-C4' energy: -25.364 flat angles C4'-P-C4' energy: -25.390 flat angles P-C4'-P energy: -18.773 tors. eta vs tors. theta energy: -44.112 Dist. restrs. and SS energy: 0.150 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 215 Temperature: 1.200000 Total energy: -420.667695 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -420.667695 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -422.222873 (E_RNA) where: Base-Base interactions energy: -287.745 where: short stacking energy: -138.351 Base-Backbone interact. energy: -0.005 local terms energy: -134.473139 where: bonds (distance) C4'-P energy: -20.056 bonds (distance) P-C4' energy: -25.101 flat angles C4'-P-C4' energy: -26.750 flat angles P-C4'-P energy: -18.482 tors. eta vs tors. theta energy: -44.084 Dist. restrs. and SS energy: 1.555 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 215 Temperature: 1.250000 Total energy: -392.590376 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -392.590376 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -393.113573 (E_RNA) where: Base-Base interactions energy: -265.153 where: short stacking energy: -110.048 Base-Backbone interact. energy: 0.526 local terms energy: -128.486588 where: bonds (distance) C4'-P energy: -23.913 bonds (distance) P-C4' energy: -28.079 flat angles C4'-P-C4' energy: -29.792 flat angles P-C4'-P energy: -12.647 tors. eta vs tors. theta energy: -34.056 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: 9, replica: 1 ===================================== Write number: 215 Temperature: 1.300000 Total energy: -357.960673 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -357.960673 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -358.072146 (E_RNA) where: Base-Base interactions energy: -246.470 where: short stacking energy: -117.985 Base-Backbone interact. energy: -0.735 local terms energy: -110.867654 where: bonds (distance) C4'-P energy: -19.410 bonds (distance) P-C4' energy: -19.570 flat angles C4'-P-C4' energy: -20.699 flat angles P-C4'-P energy: -21.768 tors. eta vs tors. theta energy: -29.420 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: 10, replica: 6 ===================================== Write number: 215 Temperature: 1.350000 Total energy: -368.748665 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -368.748665 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -369.258409 (E_RNA) where: Base-Base interactions energy: -246.518 where: short stacking energy: -124.947 Base-Backbone interact. energy: -0.079 local terms energy: -122.661117 where: bonds (distance) C4'-P energy: -27.314 bonds (distance) P-C4' energy: -19.738 flat angles C4'-P-C4' energy: -28.383 flat angles P-C4'-P energy: -11.137 tors. eta vs tors. theta energy: -36.088 Dist. restrs. and SS energy: 0.510 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 216 Temperature: 0.900000 Total energy: -457.247560 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -457.247560 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -457.461539 (E_RNA) where: Base-Base interactions energy: -308.989 where: short stacking energy: -132.221 Base-Backbone interact. energy: -0.556 local terms energy: -147.917162 where: bonds (distance) C4'-P energy: -29.459 bonds (distance) P-C4' energy: -26.817 flat angles C4'-P-C4' energy: -31.200 flat angles P-C4'-P energy: -22.975 tors. eta vs tors. theta energy: -37.467 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: 5 ===================================== Write number: 216 Temperature: 0.950000 Total energy: -462.684053 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -462.684053 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -462.996516 (E_RNA) where: Base-Base interactions energy: -310.061 where: short stacking energy: -152.379 Base-Backbone interact. energy: -0.018 local terms energy: -152.917535 where: bonds (distance) C4'-P energy: -27.770 bonds (distance) P-C4' energy: -29.038 flat angles C4'-P-C4' energy: -32.703 flat angles P-C4'-P energy: -18.888 tors. eta vs tors. theta energy: -44.519 Dist. restrs. and SS energy: 0.312 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 216 Temperature: 1.000000 Total energy: -457.799861 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -457.799861 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -457.824884 (E_RNA) where: Base-Base interactions energy: -310.490 where: short stacking energy: -147.037 Base-Backbone interact. energy: -0.617 local terms energy: -146.717629 where: bonds (distance) C4'-P energy: -28.511 bonds (distance) P-C4' energy: -28.704 flat angles C4'-P-C4' energy: -28.294 flat angles P-C4'-P energy: -18.677 tors. eta vs tors. theta energy: -42.532 Dist. restrs. and SS energy: 0.025 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 216 Temperature: 1.050000 Total energy: -435.271346 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -435.271346 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -435.327136 (E_RNA) where: Base-Base interactions energy: -308.448 where: short stacking energy: -135.075 Base-Backbone interact. energy: -0.197 local terms energy: -126.682414 where: bonds (distance) C4'-P energy: -16.346 bonds (distance) P-C4' energy: -31.190 flat angles C4'-P-C4' energy: -28.726 flat angles P-C4'-P energy: -14.855 tors. eta vs tors. theta energy: -35.564 Dist. restrs. and SS energy: 0.056 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 216 Temperature: 1.100000 Total energy: -416.513740 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -416.513740 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -416.849614 (E_RNA) where: Base-Base interactions energy: -274.526 where: short stacking energy: -126.752 Base-Backbone interact. energy: -0.888 local terms energy: -141.435900 where: bonds (distance) C4'-P energy: -24.872 bonds (distance) P-C4' energy: -26.206 flat angles C4'-P-C4' energy: -28.805 flat angles P-C4'-P energy: -16.994 tors. eta vs tors. theta energy: -44.558 Dist. restrs. and SS energy: 0.336 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 216 Temperature: 1.150000 Total energy: -405.291888 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -405.291888 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -407.599755 (E_RNA) where: Base-Base interactions energy: -267.760 where: short stacking energy: -121.207 Base-Backbone interact. energy: -0.714 local terms energy: -139.125872 where: bonds (distance) C4'-P energy: -28.144 bonds (distance) P-C4' energy: -27.070 flat angles C4'-P-C4' energy: -27.439 flat angles P-C4'-P energy: -21.479 tors. eta vs tors. theta energy: -34.994 Dist. restrs. and SS energy: 2.308 (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: 3 ===================================== Write number: 216 Temperature: 1.200000 Total energy: -372.560277 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -372.560277 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -374.115561 (E_RNA) where: Base-Base interactions energy: -258.038 where: short stacking energy: -111.904 Base-Backbone interact. energy: -0.440 local terms energy: -115.637620 where: bonds (distance) C4'-P energy: -22.492 bonds (distance) P-C4' energy: -17.794 flat angles C4'-P-C4' energy: -27.016 flat angles P-C4'-P energy: -12.625 tors. eta vs tors. theta energy: -35.711 Dist. restrs. and SS energy: 1.555 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 216 Temperature: 1.250000 Total energy: -351.901018 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -351.901018 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -353.323422 (E_RNA) where: Base-Base interactions energy: -248.581 where: short stacking energy: -115.848 Base-Backbone interact. energy: -1.278 local terms energy: -103.464330 where: bonds (distance) C4'-P energy: -10.906 bonds (distance) P-C4' energy: -27.511 flat angles C4'-P-C4' energy: -18.262 flat angles P-C4'-P energy: -14.270 tors. eta vs tors. theta energy: -32.516 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: 9, replica: 6 ===================================== Write number: 216 Temperature: 1.300000 Total energy: -342.858922 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -342.858922 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -343.533986 (E_RNA) where: Base-Base interactions energy: -224.974 where: short stacking energy: -95.316 Base-Backbone interact. energy: -0.576 local terms energy: -117.984051 where: bonds (distance) C4'-P energy: -21.075 bonds (distance) P-C4' energy: -23.727 flat angles C4'-P-C4' energy: -25.439 flat angles P-C4'-P energy: -20.182 tors. eta vs tors. theta energy: -27.562 Dist. restrs. and SS energy: 0.675 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 216 Temperature: 1.350000 Total energy: -336.611665 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -336.611665 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -336.921523 (E_RNA) where: Base-Base interactions energy: -223.874 where: short stacking energy: -103.850 Base-Backbone interact. energy: -0.529 local terms energy: -112.518436 where: bonds (distance) C4'-P energy: -25.227 bonds (distance) P-C4' energy: -21.872 flat angles C4'-P-C4' energy: -28.054 flat angles P-C4'-P energy: -9.905 tors. eta vs tors. theta energy: -27.461 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: 2 ===================================== Write number: 217 Temperature: 0.900000 Total energy: -464.246730 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -464.246730 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -464.341873 (E_RNA) where: Base-Base interactions energy: -313.253 where: short stacking energy: -127.869 Base-Backbone interact. energy: -0.644 local terms energy: -150.444979 where: bonds (distance) C4'-P energy: -23.907 bonds (distance) P-C4' energy: -28.736 flat angles C4'-P-C4' energy: -34.819 flat angles P-C4'-P energy: -23.691 tors. eta vs tors. theta energy: -39.293 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: 4 ===================================== Write number: 217 Temperature: 0.950000 Total energy: -454.637476 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -454.637476 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -454.912123 (E_RNA) where: Base-Base interactions energy: -306.540 where: short stacking energy: -145.273 Base-Backbone interact. energy: -0.270 local terms energy: -148.102412 where: bonds (distance) C4'-P energy: -24.776 bonds (distance) P-C4' energy: -26.083 flat angles C4'-P-C4' energy: -31.100 flat angles P-C4'-P energy: -21.534 tors. eta vs tors. theta energy: -44.609 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: 217 Temperature: 1.000000 Total energy: -449.881348 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -449.881348 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -450.132571 (E_RNA) where: Base-Base interactions energy: -301.948 where: short stacking energy: -142.640 Base-Backbone interact. energy: -0.250 local terms energy: -147.935383 where: bonds (distance) C4'-P energy: -24.835 bonds (distance) P-C4' energy: -25.500 flat angles C4'-P-C4' energy: -31.796 flat angles P-C4'-P energy: -20.961 tors. eta vs tors. theta energy: -44.844 Dist. restrs. and SS energy: 0.251 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 217 Temperature: 1.050000 Total energy: -449.493175 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -449.493175 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -449.571628 (E_RNA) where: Base-Base interactions energy: -315.704 where: short stacking energy: -130.833 Base-Backbone interact. energy: -0.449 local terms energy: -133.418717 where: bonds (distance) C4'-P energy: -19.892 bonds (distance) P-C4' energy: -21.278 flat angles C4'-P-C4' energy: -30.300 flat angles P-C4'-P energy: -22.953 tors. eta vs tors. theta energy: -38.997 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: 8 ===================================== Write number: 217 Temperature: 1.100000 Total energy: -411.512884 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -411.512884 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -411.812500 (E_RNA) where: Base-Base interactions energy: -282.099 where: short stacking energy: -114.678 Base-Backbone interact. energy: 0.210 local terms energy: -129.923248 where: bonds (distance) C4'-P energy: -24.182 bonds (distance) P-C4' energy: -23.624 flat angles C4'-P-C4' energy: -32.835 flat angles P-C4'-P energy: -18.355 tors. eta vs tors. theta energy: -30.928 Dist. restrs. and SS energy: 0.300 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 217 Temperature: 1.150000 Total energy: -390.954373 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -390.954373 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -392.273513 (E_RNA) where: Base-Base interactions energy: -253.384 where: short stacking energy: -118.623 Base-Backbone interact. energy: -0.365 local terms energy: -138.525110 where: bonds (distance) C4'-P energy: -25.045 bonds (distance) P-C4' energy: -27.965 flat angles C4'-P-C4' energy: -28.907 flat angles P-C4'-P energy: -16.384 tors. eta vs tors. theta energy: -40.225 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: 7, replica: 3 ===================================== Write number: 217 Temperature: 1.200000 Total energy: -388.979126 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -388.979126 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -391.152052 (E_RNA) where: Base-Base interactions energy: -263.939 where: short stacking energy: -121.105 Base-Backbone interact. energy: 0.116 local terms energy: -127.329413 where: bonds (distance) C4'-P energy: -18.286 bonds (distance) P-C4' energy: -25.170 flat angles C4'-P-C4' energy: -25.891 flat angles P-C4'-P energy: -22.466 tors. eta vs tors. theta energy: -35.517 Dist. restrs. and SS energy: 2.173 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 217 Temperature: 1.250000 Total energy: -370.601101 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -370.601101 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -370.726232 (E_RNA) where: Base-Base interactions energy: -240.600 where: short stacking energy: -107.945 Base-Backbone interact. energy: 0.906 local terms energy: -131.032163 where: bonds (distance) C4'-P energy: -18.645 bonds (distance) P-C4' energy: -26.339 flat angles C4'-P-C4' energy: -30.283 flat angles P-C4'-P energy: -20.703 tors. eta vs tors. theta energy: -35.062 Dist. restrs. and SS energy: 0.125 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 217 Temperature: 1.300000 Total energy: -356.236329 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -356.236329 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -358.043577 (E_RNA) where: Base-Base interactions energy: -243.721 where: short stacking energy: -113.939 Base-Backbone interact. energy: -0.111 local terms energy: -114.211205 where: bonds (distance) C4'-P energy: -23.882 bonds (distance) P-C4' energy: -26.298 flat angles C4'-P-C4' energy: -28.839 flat angles P-C4'-P energy: -5.559 tors. eta vs tors. theta energy: -29.633 Dist. restrs. and SS energy: 1.807 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 217 Temperature: 1.350000 Total energy: -345.147545 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -345.147545 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -346.212169 (E_RNA) where: Base-Base interactions energy: -227.615 where: short stacking energy: -105.001 Base-Backbone interact. energy: -0.684 local terms energy: -117.913370 where: bonds (distance) C4'-P energy: -16.021 bonds (distance) P-C4' energy: -23.844 flat angles C4'-P-C4' energy: -27.912 flat angles P-C4'-P energy: -19.450 tors. eta vs tors. theta energy: -30.687 Dist. restrs. and SS energy: 1.065 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 218 Temperature: 0.900000 Total energy: -476.725347 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.725347 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -476.759609 (E_RNA) where: Base-Base interactions energy: -340.600 where: short stacking energy: -147.274 Base-Backbone interact. energy: -0.439 local terms energy: -135.720854 where: bonds (distance) C4'-P energy: -20.384 bonds (distance) P-C4' energy: -28.448 flat angles C4'-P-C4' energy: -27.706 flat angles P-C4'-P energy: -18.088 tors. eta vs tors. theta energy: -41.095 Dist. restrs. and SS energy: 0.034 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 218 Temperature: 0.950000 Total energy: -453.144357 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -453.144357 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -453.216264 (E_RNA) where: Base-Base interactions energy: -317.835 where: short stacking energy: -132.089 Base-Backbone interact. energy: -0.307 local terms energy: -135.074367 where: bonds (distance) C4'-P energy: -18.610 bonds (distance) P-C4' energy: -30.276 flat angles C4'-P-C4' energy: -29.793 flat angles P-C4'-P energy: -18.686 tors. eta vs tors. theta energy: -37.709 Dist. restrs. and SS energy: 0.072 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 218 Temperature: 1.000000 Total energy: -456.253640 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -456.253640 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -456.844247 (E_RNA) where: Base-Base interactions energy: -303.586 where: short stacking energy: -149.309 Base-Backbone interact. energy: -0.006 local terms energy: -153.251812 where: bonds (distance) C4'-P energy: -28.095 bonds (distance) P-C4' energy: -25.960 flat angles C4'-P-C4' energy: -31.441 flat angles P-C4'-P energy: -21.396 tors. eta vs tors. theta energy: -46.360 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: 4, replica: 10 ===================================== Write number: 218 Temperature: 1.050000 Total energy: -432.254569 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -432.254569 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -432.495230 (E_RNA) where: Base-Base interactions energy: -298.721 where: short stacking energy: -137.783 Base-Backbone interact. energy: -0.577 local terms energy: -133.197297 where: bonds (distance) C4'-P energy: -16.563 bonds (distance) P-C4' energy: -22.563 flat angles C4'-P-C4' energy: -31.654 flat angles P-C4'-P energy: -21.052 tors. eta vs tors. theta energy: -41.365 Dist. restrs. and SS energy: 0.241 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 218 Temperature: 1.100000 Total energy: -405.154519 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -405.154519 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -405.348665 (E_RNA) where: Base-Base interactions energy: -273.868 where: short stacking energy: -127.081 Base-Backbone interact. energy: -0.127 local terms energy: -131.353727 where: bonds (distance) C4'-P energy: -19.756 bonds (distance) P-C4' energy: -26.494 flat angles C4'-P-C4' energy: -30.818 flat angles P-C4'-P energy: -20.240 tors. eta vs tors. theta energy: -34.044 Dist. restrs. and SS energy: 0.194 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 218 Temperature: 1.150000 Total energy: -390.036163 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -390.036163 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -390.140996 (E_RNA) where: Base-Base interactions energy: -255.246 where: short stacking energy: -121.724 Base-Backbone interact. energy: -1.661 local terms energy: -133.233969 where: bonds (distance) C4'-P energy: -29.958 bonds (distance) P-C4' energy: -26.697 flat angles C4'-P-C4' energy: -23.238 flat angles P-C4'-P energy: -18.479 tors. eta vs tors. theta energy: -34.861 Dist. restrs. and SS energy: 0.105 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 218 Temperature: 1.200000 Total energy: -406.142643 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -406.142643 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -406.454740 (E_RNA) where: Base-Base interactions energy: -269.197 where: short stacking energy: -139.437 Base-Backbone interact. energy: -0.109 local terms energy: -137.149051 where: bonds (distance) C4'-P energy: -24.738 bonds (distance) P-C4' energy: -26.738 flat angles C4'-P-C4' energy: -28.545 flat angles P-C4'-P energy: -18.171 tors. eta vs tors. theta energy: -38.958 Dist. restrs. and SS energy: 0.312 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 218 Temperature: 1.250000 Total energy: -385.528641 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -385.528641 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -385.739816 (E_RNA) where: Base-Base interactions energy: -264.716 where: short stacking energy: -128.085 Base-Backbone interact. energy: -0.508 local terms energy: -120.515848 where: bonds (distance) C4'-P energy: -15.047 bonds (distance) P-C4' energy: -25.874 flat angles C4'-P-C4' energy: -24.868 flat angles P-C4'-P energy: -19.952 tors. eta vs tors. theta energy: -34.776 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: 9 ===================================== Write number: 218 Temperature: 1.300000 Total energy: -365.150103 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -365.150103 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -365.555820 (E_RNA) where: Base-Base interactions energy: -248.688 where: short stacking energy: -96.983 Base-Backbone interact. energy: -0.288 local terms energy: -116.579695 where: bonds (distance) C4'-P energy: -29.938 bonds (distance) P-C4' energy: -21.750 flat angles C4'-P-C4' energy: -19.970 flat angles P-C4'-P energy: -18.110 tors. eta vs tors. theta energy: -26.811 Dist. restrs. and SS energy: 0.406 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 218 Temperature: 1.350000 Total energy: -358.163445 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -358.163445 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -358.918797 (E_RNA) where: Base-Base interactions energy: -236.630 where: short stacking energy: -100.957 Base-Backbone interact. energy: -0.269 local terms energy: -122.019215 where: bonds (distance) C4'-P energy: -24.674 bonds (distance) P-C4' energy: -25.731 flat angles C4'-P-C4' energy: -24.661 flat angles P-C4'-P energy: -16.367 tors. eta vs tors. theta energy: -30.585 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: 1, replica: 4 ===================================== Write number: 219 Temperature: 0.900000 Total energy: -474.556190 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -474.556190 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -474.652093 (E_RNA) where: Base-Base interactions energy: -333.749 where: short stacking energy: -145.444 Base-Backbone interact. energy: -0.038 local terms energy: -140.865082 where: bonds (distance) C4'-P energy: -28.162 bonds (distance) P-C4' energy: -23.729 flat angles C4'-P-C4' energy: -28.191 flat angles P-C4'-P energy: -20.960 tors. eta vs tors. theta energy: -39.823 Dist. restrs. and SS energy: 0.096 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 219 Temperature: 0.950000 Total energy: -463.527405 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -463.527405 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -463.622806 (E_RNA) where: Base-Base interactions energy: -315.115 where: short stacking energy: -147.678 Base-Backbone interact. energy: -0.001 local terms energy: -148.506524 where: bonds (distance) C4'-P energy: -25.490 bonds (distance) P-C4' energy: -23.241 flat angles C4'-P-C4' energy: -31.495 flat angles P-C4'-P energy: -22.290 tors. eta vs tors. theta energy: -45.990 Dist. restrs. and SS energy: 0.095 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 219 Temperature: 1.000000 Total energy: -448.737219 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -448.737219 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -449.170957 (E_RNA) where: Base-Base interactions energy: -304.632 where: short stacking energy: -134.376 Base-Backbone interact. energy: -0.359 local terms energy: -144.180589 where: bonds (distance) C4'-P energy: -25.344 bonds (distance) P-C4' energy: -27.374 flat angles C4'-P-C4' energy: -30.061 flat angles P-C4'-P energy: -21.184 tors. eta vs tors. theta energy: -40.217 Dist. restrs. and SS energy: 0.434 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 219 Temperature: 1.050000 Total energy: -447.549172 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -447.549172 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -449.395995 (E_RNA) where: Base-Base interactions energy: -305.580 where: short stacking energy: -143.870 Base-Backbone interact. energy: -0.018 local terms energy: -143.798465 where: bonds (distance) C4'-P energy: -25.713 bonds (distance) P-C4' energy: -27.846 flat angles C4'-P-C4' energy: -25.552 flat angles P-C4'-P energy: -18.297 tors. eta vs tors. theta energy: -46.391 Dist. restrs. and SS energy: 1.847 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 219 Temperature: 1.100000 Total energy: -428.447338 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -428.447338 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -428.516426 (E_RNA) where: Base-Base interactions energy: -300.169 where: short stacking energy: -127.660 Base-Backbone interact. energy: -0.250 local terms energy: -128.097362 where: bonds (distance) C4'-P energy: -28.643 bonds (distance) P-C4' energy: -25.015 flat angles C4'-P-C4' energy: -30.839 flat angles P-C4'-P energy: -9.361 tors. eta vs tors. theta energy: -34.240 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: 8 ===================================== Write number: 219 Temperature: 1.150000 Total energy: -398.219944 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -398.219944 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -402.046531 (E_RNA) where: Base-Base interactions energy: -287.228 where: short stacking energy: -130.466 Base-Backbone interact. energy: -0.238 local terms energy: -114.581476 where: bonds (distance) C4'-P energy: -14.148 bonds (distance) P-C4' energy: -19.983 flat angles C4'-P-C4' energy: -26.290 flat angles P-C4'-P energy: -18.397 tors. eta vs tors. theta energy: -35.764 Dist. restrs. and SS energy: 3.827 (S_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: 219 Temperature: 1.200000 Total energy: -399.874508 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -399.874508 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -400.000238 (E_RNA) where: Base-Base interactions energy: -270.530 where: short stacking energy: -122.122 Base-Backbone interact. energy: -0.174 local terms energy: -129.296487 where: bonds (distance) C4'-P energy: -22.163 bonds (distance) P-C4' energy: -23.016 flat angles C4'-P-C4' energy: -26.304 flat angles P-C4'-P energy: -23.251 tors. eta vs tors. theta energy: -34.563 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: 9 ===================================== Write number: 219 Temperature: 1.250000 Total energy: -389.373189 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -389.373189 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -389.651444 (E_RNA) where: Base-Base interactions energy: -265.799 where: short stacking energy: -104.733 Base-Backbone interact. energy: 0.824 local terms energy: -124.676984 where: bonds (distance) C4'-P energy: -21.567 bonds (distance) P-C4' energy: -23.605 flat angles C4'-P-C4' energy: -29.410 flat angles P-C4'-P energy: -21.094 tors. eta vs tors. theta energy: -29.002 Dist. restrs. and SS energy: 0.278 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 219 Temperature: 1.300000 Total energy: -352.068478 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -352.068478 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -354.125373 (E_RNA) where: Base-Base interactions energy: -238.446 where: short stacking energy: -100.846 Base-Backbone interact. energy: 1.596 local terms energy: -117.274963 where: bonds (distance) C4'-P energy: -18.933 bonds (distance) P-C4' energy: -26.211 flat angles C4'-P-C4' energy: -21.786 flat angles P-C4'-P energy: -16.506 tors. eta vs tors. theta energy: -33.839 Dist. restrs. and SS energy: 2.057 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 219 Temperature: 1.350000 Total energy: -346.668189 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -346.668189 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -346.987213 (E_RNA) where: Base-Base interactions energy: -236.211 where: short stacking energy: -111.163 Base-Backbone interact. energy: -0.345 local terms energy: -110.430921 where: bonds (distance) C4'-P energy: -22.746 bonds (distance) P-C4' energy: -20.299 flat angles C4'-P-C4' energy: -24.096 flat angles P-C4'-P energy: -10.250 tors. eta vs tors. theta energy: -33.039 Dist. restrs. and SS energy: 0.319 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 220 Temperature: 0.900000 Total energy: -478.688077 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -478.688077 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.733184 (E_RNA) where: Base-Base interactions energy: -329.961 where: short stacking energy: -142.512 Base-Backbone interact. energy: -0.058 local terms energy: -148.714848 where: bonds (distance) C4'-P energy: -24.727 bonds (distance) P-C4' energy: -28.208 flat angles C4'-P-C4' energy: -32.243 flat angles P-C4'-P energy: -22.468 tors. eta vs tors. theta energy: -41.068 Dist. restrs. and SS energy: 0.045 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 220 Temperature: 0.950000 Total energy: -464.432744 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -464.432744 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -464.452938 (E_RNA) where: Base-Base interactions energy: -315.142 where: short stacking energy: -147.012 Base-Backbone interact. energy: -0.417 local terms energy: -148.893467 where: bonds (distance) C4'-P energy: -23.076 bonds (distance) P-C4' energy: -28.218 flat angles C4'-P-C4' energy: -32.911 flat angles P-C4'-P energy: -23.265 tors. eta vs tors. theta energy: -41.423 Dist. restrs. and SS energy: 0.020 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 220 Temperature: 1.000000 Total energy: -450.609433 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -450.609433 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -450.721944 (E_RNA) where: Base-Base interactions energy: -315.275 where: short stacking energy: -138.064 Base-Backbone interact. energy: -0.253 local terms energy: -135.194001 where: bonds (distance) C4'-P energy: -27.395 bonds (distance) P-C4' energy: -23.032 flat angles C4'-P-C4' energy: -25.500 flat angles P-C4'-P energy: -23.833 tors. eta vs tors. theta energy: -35.434 Dist. restrs. and SS energy: 0.113 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 220 Temperature: 1.050000 Total energy: -438.159678 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -438.159678 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -438.600526 (E_RNA) where: Base-Base interactions energy: -303.567 where: short stacking energy: -141.932 Base-Backbone interact. energy: -0.223 local terms energy: -134.810357 where: bonds (distance) C4'-P energy: -21.437 bonds (distance) P-C4' energy: -18.562 flat angles C4'-P-C4' energy: -31.379 flat angles P-C4'-P energy: -18.325 tors. eta vs tors. theta energy: -45.108 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: 5, replica: 7 ===================================== Write number: 220 Temperature: 1.100000 Total energy: -436.908390 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -436.908390 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -437.033134 (E_RNA) where: Base-Base interactions energy: -305.122 where: short stacking energy: -130.685 Base-Backbone interact. energy: 0.028 local terms energy: -131.938830 where: bonds (distance) C4'-P energy: -20.866 bonds (distance) P-C4' energy: -23.499 flat angles C4'-P-C4' energy: -30.068 flat angles P-C4'-P energy: -21.445 tors. eta vs tors. theta energy: -36.060 Dist. restrs. and SS energy: 0.125 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 220 Temperature: 1.150000 Total energy: -410.263551 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -410.263551 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -410.521978 (E_RNA) where: Base-Base interactions energy: -271.002 where: short stacking energy: -129.254 Base-Backbone interact. energy: -0.213 local terms energy: -139.306435 where: bonds (distance) C4'-P energy: -14.686 bonds (distance) P-C4' energy: -28.279 flat angles C4'-P-C4' energy: -29.992 flat angles P-C4'-P energy: -23.155 tors. eta vs tors. theta energy: -43.193 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: 9 ===================================== Write number: 220 Temperature: 1.200000 Total energy: -382.674352 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -382.674352 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -384.056123 (E_RNA) where: Base-Base interactions energy: -252.084 where: short stacking energy: -120.793 Base-Backbone interact. energy: -0.160 local terms energy: -131.812394 where: bonds (distance) C4'-P energy: -22.347 bonds (distance) P-C4' energy: -23.601 flat angles C4'-P-C4' energy: -28.793 flat angles P-C4'-P energy: -20.018 tors. eta vs tors. theta energy: -37.054 Dist. restrs. and SS energy: 1.382 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 220 Temperature: 1.250000 Total energy: -375.449148 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -375.449148 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -375.707048 (E_RNA) where: Base-Base interactions energy: -249.456 where: short stacking energy: -108.451 Base-Backbone interact. energy: -2.069 local terms energy: -124.182845 where: bonds (distance) C4'-P energy: -28.839 bonds (distance) P-C4' energy: -21.622 flat angles C4'-P-C4' energy: -27.868 flat angles P-C4'-P energy: -12.065 tors. eta vs tors. theta energy: -33.789 Dist. restrs. and SS energy: 0.258 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 220 Temperature: 1.300000 Total energy: -355.780200 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -355.780200 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -356.012441 (E_RNA) where: Base-Base interactions energy: -237.526 where: short stacking energy: -108.496 Base-Backbone interact. energy: 0.985 local terms energy: -119.471452 where: bonds (distance) C4'-P energy: -23.046 bonds (distance) P-C4' energy: -24.604 flat angles C4'-P-C4' energy: -23.752 flat angles P-C4'-P energy: -17.115 tors. eta vs tors. theta energy: -30.954 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: 3 ===================================== Write number: 220 Temperature: 1.350000 Total energy: -332.147007 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -332.147007 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -336.529478 (E_RNA) where: Base-Base interactions energy: -221.979 where: short stacking energy: -108.264 Base-Backbone interact. energy: -0.469 local terms energy: -114.082099 where: bonds (distance) C4'-P energy: -17.854 bonds (distance) P-C4' energy: -23.553 flat angles C4'-P-C4' energy: -25.669 flat angles P-C4'-P energy: -15.788 tors. eta vs tors. theta energy: -31.219 Dist. restrs. and SS energy: 4.382 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 221 Temperature: 0.900000 Total energy: -479.095426 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -479.095426 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.380712 (E_RNA) where: Base-Base interactions energy: -329.321 where: short stacking energy: -142.753 Base-Backbone interact. energy: -0.381 local terms energy: -149.678325 where: bonds (distance) C4'-P energy: -30.169 bonds (distance) P-C4' energy: -28.247 flat angles C4'-P-C4' energy: -28.505 flat angles P-C4'-P energy: -22.421 tors. eta vs tors. theta energy: -40.337 Dist. restrs. and SS energy: 0.285 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 221 Temperature: 0.950000 Total energy: -450.364868 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -450.364868 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -450.488718 (E_RNA) where: Base-Base interactions energy: -305.135 where: short stacking energy: -149.568 Base-Backbone interact. energy: -0.018 local terms energy: -145.335857 where: bonds (distance) C4'-P energy: -22.937 bonds (distance) P-C4' energy: -23.970 flat angles C4'-P-C4' energy: -31.913 flat angles P-C4'-P energy: -21.922 tors. eta vs tors. theta energy: -44.594 Dist. restrs. and SS energy: 0.124 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 221 Temperature: 1.000000 Total energy: -439.738832 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -439.738832 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -440.387363 (E_RNA) where: Base-Base interactions energy: -304.574 where: short stacking energy: -132.150 Base-Backbone interact. energy: -0.562 local terms energy: -135.251339 where: bonds (distance) C4'-P energy: -24.120 bonds (distance) P-C4' energy: -26.614 flat angles C4'-P-C4' energy: -30.312 flat angles P-C4'-P energy: -18.318 tors. eta vs tors. theta energy: -35.887 Dist. restrs. and SS energy: 0.649 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 221 Temperature: 1.050000 Total energy: -439.815153 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -439.815153 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -440.092106 (E_RNA) where: Base-Base interactions energy: -306.422 where: short stacking energy: -125.166 Base-Backbone interact. energy: -0.212 local terms energy: -133.458478 where: bonds (distance) C4'-P energy: -29.106 bonds (distance) P-C4' energy: -19.784 flat angles C4'-P-C4' energy: -28.411 flat angles P-C4'-P energy: -19.204 tors. eta vs tors. theta energy: -36.953 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: 221 Temperature: 1.100000 Total energy: -446.665238 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -446.665238 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -446.856262 (E_RNA) where: Base-Base interactions energy: -308.895 where: short stacking energy: -143.158 Base-Backbone interact. energy: -0.585 local terms energy: -137.376367 where: bonds (distance) C4'-P energy: -26.845 bonds (distance) P-C4' energy: -20.004 flat angles C4'-P-C4' energy: -29.023 flat angles P-C4'-P energy: -20.320 tors. eta vs tors. theta energy: -41.184 Dist. restrs. and SS energy: 0.191 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 221 Temperature: 1.150000 Total energy: -405.921631 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -405.921631 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -406.530709 (E_RNA) where: Base-Base interactions energy: -267.563 where: short stacking energy: -120.471 Base-Backbone interact. energy: -0.001 local terms energy: -138.967084 where: bonds (distance) C4'-P energy: -21.508 bonds (distance) P-C4' energy: -25.911 flat angles C4'-P-C4' energy: -32.334 flat angles P-C4'-P energy: -19.626 tors. eta vs tors. theta energy: -39.587 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: 7, replica: 9 ===================================== Write number: 221 Temperature: 1.200000 Total energy: -369.202969 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -369.202969 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -370.949087 (E_RNA) where: Base-Base interactions energy: -255.635 where: short stacking energy: -113.578 Base-Backbone interact. energy: -0.133 local terms energy: -115.180771 where: bonds (distance) C4'-P energy: -21.828 bonds (distance) P-C4' energy: -26.726 flat angles C4'-P-C4' energy: -24.856 flat angles P-C4'-P energy: -11.625 tors. eta vs tors. theta energy: -30.146 Dist. restrs. and SS energy: 1.746 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 221 Temperature: 1.250000 Total energy: -365.093828 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -365.093828 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -365.798784 (E_RNA) where: Base-Base interactions energy: -248.047 where: short stacking energy: -116.395 Base-Backbone interact. energy: 0.579 local terms energy: -118.331306 where: bonds (distance) C4'-P energy: -23.245 bonds (distance) P-C4' energy: -22.079 flat angles C4'-P-C4' energy: -22.577 flat angles P-C4'-P energy: -16.747 tors. eta vs tors. theta energy: -33.684 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: 1 ===================================== Write number: 221 Temperature: 1.300000 Total energy: -367.370802 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -367.370802 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -368.113142 (E_RNA) where: Base-Base interactions energy: -251.795 where: short stacking energy: -112.588 Base-Backbone interact. energy: -0.300 local terms energy: -116.018142 where: bonds (distance) C4'-P energy: -21.563 bonds (distance) P-C4' energy: -25.876 flat angles C4'-P-C4' energy: -24.507 flat angles P-C4'-P energy: -12.650 tors. eta vs tors. theta energy: -31.421 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: 10, replica: 3 ===================================== Write number: 221 Temperature: 1.350000 Total energy: -341.530826 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -341.530826 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -341.617264 (E_RNA) where: Base-Base interactions energy: -226.053 where: short stacking energy: -108.156 Base-Backbone interact. energy: -0.743 local terms energy: -114.821155 where: bonds (distance) C4'-P energy: -21.961 bonds (distance) P-C4' energy: -17.889 flat angles C4'-P-C4' energy: -24.288 flat angles P-C4'-P energy: -16.103 tors. eta vs tors. theta energy: -34.580 Dist. restrs. and SS energy: 0.086 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 222 Temperature: 0.900000 Total energy: -478.862991 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -478.862991 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.871169 (E_RNA) where: Base-Base interactions energy: -333.554 where: short stacking energy: -138.356 Base-Backbone interact. energy: -0.132 local terms energy: -145.185341 where: bonds (distance) C4'-P energy: -23.981 bonds (distance) P-C4' energy: -23.504 flat angles C4'-P-C4' energy: -33.598 flat angles P-C4'-P energy: -20.979 tors. eta vs tors. theta energy: -43.123 Dist. restrs. and SS energy: 0.008 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 222 Temperature: 0.950000 Total energy: -456.433029 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -456.433029 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -456.723412 (E_RNA) where: Base-Base interactions energy: -310.527 where: short stacking energy: -147.422 Base-Backbone interact. energy: -0.005 local terms energy: -146.191100 where: bonds (distance) C4'-P energy: -22.386 bonds (distance) P-C4' energy: -27.248 flat angles C4'-P-C4' energy: -32.403 flat angles P-C4'-P energy: -19.639 tors. eta vs tors. theta energy: -44.515 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: 7 ===================================== Write number: 222 Temperature: 1.000000 Total energy: -461.355975 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -461.355975 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -461.408002 (E_RNA) where: Base-Base interactions energy: -324.439 where: short stacking energy: -133.044 Base-Backbone interact. energy: 0.566 local terms energy: -137.535493 where: bonds (distance) C4'-P energy: -22.796 bonds (distance) P-C4' energy: -25.153 flat angles C4'-P-C4' energy: -35.176 flat angles P-C4'-P energy: -17.208 tors. eta vs tors. theta energy: -37.203 Dist. restrs. and SS energy: 0.052 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 222 Temperature: 1.050000 Total energy: -437.989868 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -437.989868 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -438.181187 (E_RNA) where: Base-Base interactions energy: -300.347 where: short stacking energy: -128.158 Base-Backbone interact. energy: -0.891 local terms energy: -136.943558 where: bonds (distance) C4'-P energy: -22.514 bonds (distance) P-C4' energy: -25.806 flat angles C4'-P-C4' energy: -28.230 flat angles P-C4'-P energy: -22.849 tors. eta vs tors. theta energy: -37.545 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: 5, replica: 8 ===================================== Write number: 222 Temperature: 1.100000 Total energy: -437.247988 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -437.247988 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -437.289490 (E_RNA) where: Base-Base interactions energy: -298.287 where: short stacking energy: -131.586 Base-Backbone interact. energy: -0.285 local terms energy: -138.717903 where: bonds (distance) C4'-P energy: -24.314 bonds (distance) P-C4' energy: -24.368 flat angles C4'-P-C4' energy: -30.014 flat angles P-C4'-P energy: -18.826 tors. eta vs tors. theta energy: -41.196 Dist. restrs. and SS energy: 0.042 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 222 Temperature: 1.150000 Total energy: -432.697763 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -432.697763 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -433.211375 (E_RNA) where: Base-Base interactions energy: -291.215 where: short stacking energy: -136.191 Base-Backbone interact. energy: -0.660 local terms energy: -141.336550 where: bonds (distance) C4'-P energy: -22.318 bonds (distance) P-C4' energy: -29.744 flat angles C4'-P-C4' energy: -30.049 flat angles P-C4'-P energy: -16.653 tors. eta vs tors. theta energy: -42.572 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: 6 ===================================== Write number: 222 Temperature: 1.200000 Total energy: -376.840872 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -376.840872 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -377.135074 (E_RNA) where: Base-Base interactions energy: -249.730 where: short stacking energy: -114.871 Base-Backbone interact. energy: -0.055 local terms energy: -127.350110 where: bonds (distance) C4'-P energy: -25.712 bonds (distance) P-C4' energy: -19.422 flat angles C4'-P-C4' energy: -30.715 flat angles P-C4'-P energy: -17.947 tors. eta vs tors. theta energy: -33.554 Dist. restrs. and SS energy: 0.294 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 222 Temperature: 1.250000 Total energy: -363.302537 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -363.302537 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -363.428527 (E_RNA) where: Base-Base interactions energy: -235.016 where: short stacking energy: -107.117 Base-Backbone interact. energy: -0.531 local terms energy: -127.881854 where: bonds (distance) C4'-P energy: -24.700 bonds (distance) P-C4' energy: -27.596 flat angles C4'-P-C4' energy: -22.837 flat angles P-C4'-P energy: -20.995 tors. eta vs tors. theta energy: -31.753 Dist. restrs. and SS energy: 0.126 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 222 Temperature: 1.300000 Total energy: -358.693186 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -358.693186 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -360.074603 (E_RNA) where: Base-Base interactions energy: -233.254 where: short stacking energy: -113.842 Base-Backbone interact. energy: -0.047 local terms energy: -126.773113 where: bonds (distance) C4'-P energy: -20.426 bonds (distance) P-C4' energy: -22.132 flat angles C4'-P-C4' energy: -29.161 flat angles P-C4'-P energy: -17.781 tors. eta vs tors. theta energy: -37.273 Dist. restrs. and SS energy: 1.381 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 222 Temperature: 1.350000 Total energy: -322.578498 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -322.578498 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -323.384935 (E_RNA) where: Base-Base interactions energy: -217.351 where: short stacking energy: -85.310 Base-Backbone interact. energy: -0.149 local terms energy: -105.885031 where: bonds (distance) C4'-P energy: -25.272 bonds (distance) P-C4' energy: -23.218 flat angles C4'-P-C4' energy: -18.441 flat angles P-C4'-P energy: -18.074 tors. eta vs tors. theta energy: -20.880 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: 1, replica: 4 ===================================== Write number: 223 Temperature: 0.900000 Total energy: -475.852579 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -475.852579 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -475.942189 (E_RNA) where: Base-Base interactions energy: -324.188 where: short stacking energy: -140.201 Base-Backbone interact. energy: -0.847 local terms energy: -150.907376 where: bonds (distance) C4'-P energy: -28.214 bonds (distance) P-C4' energy: -32.133 flat angles C4'-P-C4' energy: -30.223 flat angles P-C4'-P energy: -18.033 tors. eta vs tors. theta energy: -42.304 Dist. restrs. and SS energy: 0.090 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 223 Temperature: 0.950000 Total energy: -468.804548 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -468.804548 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -468.950317 (E_RNA) where: Base-Base interactions energy: -331.247 where: short stacking energy: -139.378 Base-Backbone interact. energy: -0.248 local terms energy: -137.455281 where: bonds (distance) C4'-P energy: -26.184 bonds (distance) P-C4' energy: -28.893 flat angles C4'-P-C4' energy: -28.940 flat angles P-C4'-P energy: -15.487 tors. eta vs tors. theta energy: -37.951 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: 5 ===================================== Write number: 223 Temperature: 1.000000 Total energy: -444.288931 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -444.288931 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -444.410789 (E_RNA) where: Base-Base interactions energy: -301.313 where: short stacking energy: -143.647 Base-Backbone interact. energy: -0.007 local terms energy: -143.090387 where: bonds (distance) C4'-P energy: -27.746 bonds (distance) P-C4' energy: -22.482 flat angles C4'-P-C4' energy: -35.439 flat angles P-C4'-P energy: -14.872 tors. eta vs tors. theta energy: -42.551 Dist. restrs. and SS energy: 0.122 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 223 Temperature: 1.050000 Total energy: -442.332808 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -442.332808 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -442.461228 (E_RNA) where: Base-Base interactions energy: -309.509 where: short stacking energy: -133.229 Base-Backbone interact. energy: 0.087 local terms energy: -133.039261 where: bonds (distance) C4'-P energy: -22.383 bonds (distance) P-C4' energy: -23.242 flat angles C4'-P-C4' energy: -27.245 flat angles P-C4'-P energy: -23.218 tors. eta vs tors. theta energy: -36.951 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: 8 ===================================== Write number: 223 Temperature: 1.100000 Total energy: -439.324311 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -439.324311 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -439.540954 (E_RNA) where: Base-Base interactions energy: -305.197 where: short stacking energy: -143.158 Base-Backbone interact. energy: -0.039 local terms energy: -134.305123 where: bonds (distance) C4'-P energy: -16.605 bonds (distance) P-C4' energy: -23.884 flat angles C4'-P-C4' energy: -30.382 flat angles P-C4'-P energy: -17.923 tors. eta vs tors. theta energy: -45.512 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: 10 ===================================== Write number: 223 Temperature: 1.150000 Total energy: -390.504181 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -390.504181 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -390.653362 (E_RNA) where: Base-Base interactions energy: -269.066 where: short stacking energy: -132.098 Base-Backbone interact. energy: -0.551 local terms energy: -121.036529 where: bonds (distance) C4'-P energy: -21.388 bonds (distance) P-C4' energy: -22.841 flat angles C4'-P-C4' energy: -23.342 flat angles P-C4'-P energy: -13.966 tors. eta vs tors. theta energy: -39.500 Dist. restrs. and SS energy: 0.149 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 223 Temperature: 1.200000 Total energy: -395.078024 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -395.078024 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -395.281767 (E_RNA) where: Base-Base interactions energy: -277.179 where: short stacking energy: -117.396 Base-Backbone interact. energy: 0.081 local terms energy: -118.183014 where: bonds (distance) C4'-P energy: -21.410 bonds (distance) P-C4' energy: -23.847 flat angles C4'-P-C4' energy: -26.565 flat angles P-C4'-P energy: -17.888 tors. eta vs tors. theta energy: -28.473 Dist. restrs. and SS energy: 0.204 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 223 Temperature: 1.250000 Total energy: -374.635361 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -374.635361 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -376.286796 (E_RNA) where: Base-Base interactions energy: -243.519 where: short stacking energy: -110.395 Base-Backbone interact. energy: -0.569 local terms energy: -132.199192 where: bonds (distance) C4'-P energy: -26.315 bonds (distance) P-C4' energy: -25.260 flat angles C4'-P-C4' energy: -27.968 flat angles P-C4'-P energy: -21.631 tors. eta vs tors. theta energy: -31.025 Dist. restrs. and SS energy: 1.651 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 223 Temperature: 1.300000 Total energy: -370.598412 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -370.598412 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -371.569477 (E_RNA) where: Base-Base interactions energy: -266.276 where: short stacking energy: -114.670 Base-Backbone interact. energy: -0.051 local terms energy: -105.242612 where: bonds (distance) C4'-P energy: -18.007 bonds (distance) P-C4' energy: -19.181 flat angles C4'-P-C4' energy: -18.119 flat angles P-C4'-P energy: -15.396 tors. eta vs tors. theta energy: -34.540 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: 10, replica: 3 ===================================== Write number: 223 Temperature: 1.350000 Total energy: -344.779158 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -344.779158 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -346.221246 (E_RNA) where: Base-Base interactions energy: -232.989 where: short stacking energy: -92.947 Base-Backbone interact. energy: -0.504 local terms energy: -112.728094 where: bonds (distance) C4'-P energy: -26.898 bonds (distance) P-C4' energy: -20.306 flat angles C4'-P-C4' energy: -23.735 flat angles P-C4'-P energy: -14.162 tors. eta vs tors. theta energy: -27.627 Dist. restrs. and SS energy: 1.442 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 224 Temperature: 0.900000 Total energy: -476.896785 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.896785 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -476.983947 (E_RNA) where: Base-Base interactions energy: -327.438 where: short stacking energy: -139.007 Base-Backbone interact. energy: -0.161 local terms energy: -149.385027 where: bonds (distance) C4'-P energy: -25.682 bonds (distance) P-C4' energy: -27.531 flat angles C4'-P-C4' energy: -30.581 flat angles P-C4'-P energy: -22.997 tors. eta vs tors. theta energy: -42.594 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: 224 Temperature: 0.950000 Total energy: -454.895945 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -454.895945 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -455.233447 (E_RNA) where: Base-Base interactions energy: -318.487 where: short stacking energy: -142.138 Base-Backbone interact. energy: 0.330 local terms energy: -137.077110 where: bonds (distance) C4'-P energy: -23.170 bonds (distance) P-C4' energy: -29.788 flat angles C4'-P-C4' energy: -29.044 flat angles P-C4'-P energy: -18.237 tors. eta vs tors. theta energy: -36.838 Dist. restrs. and SS energy: 0.338 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 224 Temperature: 1.000000 Total energy: -455.032409 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -455.032409 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -455.222540 (E_RNA) where: Base-Base interactions energy: -315.456 where: short stacking energy: -135.179 Base-Backbone interact. energy: -0.272 local terms energy: -139.494409 where: bonds (distance) C4'-P energy: -28.590 bonds (distance) P-C4' energy: -23.768 flat angles C4'-P-C4' energy: -30.993 flat angles P-C4'-P energy: -18.735 tors. eta vs tors. theta energy: -37.409 Dist. restrs. and SS energy: 0.190 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 224 Temperature: 1.050000 Total energy: -432.238277 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -432.238277 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -432.945152 (E_RNA) where: Base-Base interactions energy: -296.059 where: short stacking energy: -142.148 Base-Backbone interact. energy: -0.868 local terms energy: -136.017495 where: bonds (distance) C4'-P energy: -20.821 bonds (distance) P-C4' energy: -26.344 flat angles C4'-P-C4' energy: -29.475 flat angles P-C4'-P energy: -13.409 tors. eta vs tors. theta energy: -45.969 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: 5, replica: 8 ===================================== Write number: 224 Temperature: 1.100000 Total energy: -443.804757 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -443.804757 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -443.935578 (E_RNA) where: Base-Base interactions energy: -304.599 where: short stacking energy: -136.883 Base-Backbone interact. energy: 0.465 local terms energy: -139.801932 where: bonds (distance) C4'-P energy: -24.333 bonds (distance) P-C4' energy: -29.724 flat angles C4'-P-C4' energy: -27.098 flat angles P-C4'-P energy: -20.725 tors. eta vs tors. theta energy: -37.922 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: 10 ===================================== Write number: 224 Temperature: 1.150000 Total energy: -401.820293 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -401.820293 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -402.118875 (E_RNA) where: Base-Base interactions energy: -276.080 where: short stacking energy: -120.946 Base-Backbone interact. energy: -0.155 local terms energy: -125.884406 where: bonds (distance) C4'-P energy: -19.713 bonds (distance) P-C4' energy: -28.929 flat angles C4'-P-C4' energy: -20.708 flat angles P-C4'-P energy: -23.610 tors. eta vs tors. theta energy: -32.925 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: 7, replica: 6 ===================================== Write number: 224 Temperature: 1.200000 Total energy: -410.923193 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -410.923193 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -411.319566 (E_RNA) where: Base-Base interactions energy: -286.512 where: short stacking energy: -119.186 Base-Backbone interact. energy: -0.639 local terms energy: -124.168010 where: bonds (distance) C4'-P energy: -26.075 bonds (distance) P-C4' energy: -20.347 flat angles C4'-P-C4' energy: -23.269 flat angles P-C4'-P energy: -19.563 tors. eta vs tors. theta energy: -34.912 Dist. restrs. and SS energy: 0.396 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 224 Temperature: 1.250000 Total energy: -355.737661 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -355.737661 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -355.910432 (E_RNA) where: Base-Base interactions energy: -251.567 where: short stacking energy: -110.135 Base-Backbone interact. energy: -0.289 local terms energy: -104.054486 where: bonds (distance) C4'-P energy: -21.075 bonds (distance) P-C4' energy: -13.528 flat angles C4'-P-C4' energy: -28.094 flat angles P-C4'-P energy: -11.623 tors. eta vs tors. theta energy: -29.735 Dist. restrs. and SS energy: 0.173 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 224 Temperature: 1.300000 Total energy: -373.214858 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -373.214858 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -373.441910 (E_RNA) where: Base-Base interactions energy: -245.238 where: short stacking energy: -120.811 Base-Backbone interact. energy: 0.603 local terms energy: -128.806579 where: bonds (distance) C4'-P energy: -26.377 bonds (distance) P-C4' energy: -24.627 flat angles C4'-P-C4' energy: -23.703 flat angles P-C4'-P energy: -21.091 tors. eta vs tors. theta energy: -33.008 Dist. restrs. and SS energy: 0.227 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 224 Temperature: 1.350000 Total energy: -365.542831 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -365.542831 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -365.828284 (E_RNA) where: Base-Base interactions energy: -253.654 where: short stacking energy: -116.998 Base-Backbone interact. energy: -0.186 local terms energy: -111.988246 where: bonds (distance) C4'-P energy: -14.748 bonds (distance) P-C4' energy: -24.169 flat angles C4'-P-C4' energy: -24.443 flat angles P-C4'-P energy: -11.948 tors. eta vs tors. theta energy: -36.680 Dist. restrs. and SS energy: 0.285 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 225 Temperature: 0.900000 Total energy: -473.789767 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -473.789767 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -473.962741 (E_RNA) where: Base-Base interactions energy: -321.410 where: short stacking energy: -135.679 Base-Backbone interact. energy: -0.217 local terms energy: -152.336030 where: bonds (distance) C4'-P energy: -31.516 bonds (distance) P-C4' energy: -25.737 flat angles C4'-P-C4' energy: -32.709 flat angles P-C4'-P energy: -23.715 tors. eta vs tors. theta energy: -38.658 Dist. restrs. and SS energy: 0.173 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 225 Temperature: 0.950000 Total energy: -459.878887 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -459.878887 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -460.014987 (E_RNA) where: Base-Base interactions energy: -317.726 where: short stacking energy: -133.540 Base-Backbone interact. energy: -0.216 local terms energy: -142.072595 where: bonds (distance) C4'-P energy: -27.885 bonds (distance) P-C4' energy: -30.405 flat angles C4'-P-C4' energy: -25.677 flat angles P-C4'-P energy: -18.551 tors. eta vs tors. theta energy: -39.555 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: 7 ===================================== Write number: 225 Temperature: 1.000000 Total energy: -451.298152 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -451.298152 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -451.592295 (E_RNA) where: Base-Base interactions energy: -317.695 where: short stacking energy: -134.183 Base-Backbone interact. energy: -0.323 local terms energy: -133.574333 where: bonds (distance) C4'-P energy: -24.855 bonds (distance) P-C4' energy: -28.779 flat angles C4'-P-C4' energy: -28.134 flat angles P-C4'-P energy: -14.141 tors. eta vs tors. theta energy: -37.665 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: 8 ===================================== Write number: 225 Temperature: 1.050000 Total energy: -442.043048 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -442.043048 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -442.459710 (E_RNA) where: Base-Base interactions energy: -306.286 where: short stacking energy: -134.168 Base-Backbone interact. energy: -0.333 local terms energy: -135.841050 where: bonds (distance) C4'-P energy: -26.925 bonds (distance) P-C4' energy: -31.497 flat angles C4'-P-C4' energy: -27.248 flat angles P-C4'-P energy: -13.649 tors. eta vs tors. theta energy: -36.522 Dist. restrs. and SS energy: 0.417 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 225 Temperature: 1.100000 Total energy: -426.617356 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -426.617356 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -427.432351 (E_RNA) where: Base-Base interactions energy: -286.900 where: short stacking energy: -135.744 Base-Backbone interact. energy: -0.134 local terms energy: -140.398344 where: bonds (distance) C4'-P energy: -22.065 bonds (distance) P-C4' energy: -30.109 flat angles C4'-P-C4' energy: -31.031 flat angles P-C4'-P energy: -18.720 tors. eta vs tors. theta energy: -38.474 Dist. restrs. and SS energy: 0.815 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 225 Temperature: 1.150000 Total energy: -408.702105 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -408.702105 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -408.793943 (E_RNA) where: Base-Base interactions energy: -269.229 where: short stacking energy: -128.866 Base-Backbone interact. energy: -0.206 local terms energy: -139.358463 where: bonds (distance) C4'-P energy: -18.981 bonds (distance) P-C4' energy: -30.063 flat angles C4'-P-C4' energy: -29.225 flat angles P-C4'-P energy: -22.897 tors. eta vs tors. theta energy: -38.192 Dist. restrs. and SS energy: 0.092 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 225 Temperature: 1.200000 Total energy: -379.480713 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -379.480713 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -379.694836 (E_RNA) where: Base-Base interactions energy: -248.121 where: short stacking energy: -109.493 Base-Backbone interact. energy: -0.122 local terms energy: -131.452098 where: bonds (distance) C4'-P energy: -24.752 bonds (distance) P-C4' energy: -24.558 flat angles C4'-P-C4' energy: -24.090 flat angles P-C4'-P energy: -24.734 tors. eta vs tors. theta energy: -33.317 Dist. restrs. and SS energy: 0.214 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 225 Temperature: 1.250000 Total energy: -359.670528 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -359.670528 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -360.250901 (E_RNA) where: Base-Base interactions energy: -248.633 where: short stacking energy: -115.308 Base-Backbone interact. energy: -0.407 local terms energy: -111.210388 where: bonds (distance) C4'-P energy: -18.803 bonds (distance) P-C4' energy: -20.214 flat angles C4'-P-C4' energy: -25.455 flat angles P-C4'-P energy: -18.840 tors. eta vs tors. theta energy: -27.899 Dist. restrs. and SS energy: 0.580 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 225 Temperature: 1.300000 Total energy: -352.818758 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -352.818758 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -354.031780 (E_RNA) where: Base-Base interactions energy: -246.468 where: short stacking energy: -109.456 Base-Backbone interact. energy: -0.242 local terms energy: -107.321708 where: bonds (distance) C4'-P energy: -10.513 bonds (distance) P-C4' energy: -24.595 flat angles C4'-P-C4' energy: -24.698 flat angles P-C4'-P energy: -18.570 tors. eta vs tors. theta energy: -28.946 Dist. restrs. and SS energy: 1.213 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 225 Temperature: 1.350000 Total energy: -351.528305 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -351.528305 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -352.132735 (E_RNA) where: Base-Base interactions energy: -222.721 where: short stacking energy: -106.165 Base-Backbone interact. energy: 0.540 local terms energy: -129.951503 where: bonds (distance) C4'-P energy: -21.650 bonds (distance) P-C4' energy: -27.880 flat angles C4'-P-C4' energy: -28.669 flat angles P-C4'-P energy: -13.945 tors. eta vs tors. theta energy: -37.808 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: 1, replica: 2 ===================================== Write number: 226 Temperature: 0.900000 Total energy: -469.055699 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -469.055699 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -469.205445 (E_RNA) where: Base-Base interactions energy: -317.710 where: short stacking energy: -138.542 Base-Backbone interact. energy: 0.194 local terms energy: -151.689833 where: bonds (distance) C4'-P energy: -27.536 bonds (distance) P-C4' energy: -28.541 flat angles C4'-P-C4' energy: -32.689 flat angles P-C4'-P energy: -21.505 tors. eta vs tors. theta energy: -41.418 Dist. restrs. and SS energy: 0.150 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 226 Temperature: 0.950000 Total energy: -471.572107 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -471.572107 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -471.727162 (E_RNA) where: Base-Base interactions energy: -330.020 where: short stacking energy: -142.024 Base-Backbone interact. energy: -0.054 local terms energy: -141.653270 where: bonds (distance) C4'-P energy: -20.829 bonds (distance) P-C4' energy: -27.896 flat angles C4'-P-C4' energy: -29.084 flat angles P-C4'-P energy: -23.901 tors. eta vs tors. theta energy: -39.943 Dist. restrs. and SS energy: 0.155 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 226 Temperature: 1.000000 Total energy: -460.706429 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -460.706429 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -461.067930 (E_RNA) where: Base-Base interactions energy: -320.212 where: short stacking energy: -137.768 Base-Backbone interact. energy: -0.301 local terms energy: -140.554940 where: bonds (distance) C4'-P energy: -27.545 bonds (distance) P-C4' energy: -27.468 flat angles C4'-P-C4' energy: -29.176 flat angles P-C4'-P energy: -19.013 tors. eta vs tors. theta energy: -37.353 Dist. restrs. and SS energy: 0.362 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 226 Temperature: 1.050000 Total energy: -440.109894 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -440.109894 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -442.168026 (E_RNA) where: Base-Base interactions energy: -302.268 where: short stacking energy: -141.655 Base-Backbone interact. energy: -0.002 local terms energy: -139.897942 where: bonds (distance) C4'-P energy: -24.880 bonds (distance) P-C4' energy: -18.661 flat angles C4'-P-C4' energy: -29.811 flat angles P-C4'-P energy: -23.349 tors. eta vs tors. theta energy: -43.198 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: 5, replica: 6 ===================================== Write number: 226 Temperature: 1.100000 Total energy: -434.356759 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -434.356759 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -436.568686 (E_RNA) where: Base-Base interactions energy: -289.124 where: short stacking energy: -134.581 Base-Backbone interact. energy: -0.380 local terms energy: -147.064444 where: bonds (distance) C4'-P energy: -24.331 bonds (distance) P-C4' energy: -20.919 flat angles C4'-P-C4' energy: -30.305 flat angles P-C4'-P energy: -26.441 tors. eta vs tors. theta energy: -45.068 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: 6, replica: 5 ===================================== Write number: 226 Temperature: 1.150000 Total energy: -413.935179 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -413.935179 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -416.532236 (E_RNA) where: Base-Base interactions energy: -287.703 where: short stacking energy: -139.131 Base-Backbone interact. energy: -0.604 local terms energy: -128.225193 where: bonds (distance) C4'-P energy: -26.843 bonds (distance) P-C4' energy: -28.266 flat angles C4'-P-C4' energy: -21.433 flat angles P-C4'-P energy: -10.901 tors. eta vs tors. theta energy: -40.781 Dist. restrs. and SS energy: 2.597 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 226 Temperature: 1.200000 Total energy: -421.330731 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -421.330731 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -421.606263 (E_RNA) where: Base-Base interactions energy: -284.986 where: short stacking energy: -125.621 Base-Backbone interact. energy: -0.775 local terms energy: -135.845355 where: bonds (distance) C4'-P energy: -22.156 bonds (distance) P-C4' energy: -28.127 flat angles C4'-P-C4' energy: -32.624 flat angles P-C4'-P energy: -13.870 tors. eta vs tors. theta energy: -39.069 Dist. restrs. and SS energy: 0.276 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 226 Temperature: 1.250000 Total energy: -366.225023 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -366.225023 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -368.090848 (E_RNA) where: Base-Base interactions energy: -247.424 where: short stacking energy: -116.452 Base-Backbone interact. energy: -0.226 local terms energy: -120.440812 where: bonds (distance) C4'-P energy: -18.711 bonds (distance) P-C4' energy: -23.009 flat angles C4'-P-C4' energy: -30.744 flat angles P-C4'-P energy: -13.681 tors. eta vs tors. theta energy: -34.296 Dist. restrs. and SS energy: 1.866 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 226 Temperature: 1.300000 Total energy: -350.632915 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -350.632915 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -352.738309 (E_RNA) where: Base-Base interactions energy: -242.623 where: short stacking energy: -108.469 Base-Backbone interact. energy: -0.617 local terms energy: -109.498025 where: bonds (distance) C4'-P energy: -16.449 bonds (distance) P-C4' energy: -24.348 flat angles C4'-P-C4' energy: -25.105 flat angles P-C4'-P energy: -17.175 tors. eta vs tors. theta energy: -26.420 Dist. restrs. and SS energy: 2.105 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 226 Temperature: 1.350000 Total energy: -379.781884 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -379.781884 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -380.096642 (E_RNA) where: Base-Base interactions energy: -254.551 where: short stacking energy: -120.104 Base-Backbone interact. energy: -0.088 local terms energy: -125.457911 where: bonds (distance) C4'-P energy: -26.501 bonds (distance) P-C4' energy: -23.935 flat angles C4'-P-C4' energy: -27.389 flat angles P-C4'-P energy: -16.494 tors. eta vs tors. theta energy: -31.139 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: 2 ===================================== Write number: 227 Temperature: 0.900000 Total energy: -469.273819 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -469.273819 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -469.369548 (E_RNA) where: Base-Base interactions energy: -327.631 where: short stacking energy: -142.916 Base-Backbone interact. energy: -0.289 local terms energy: -141.449538 where: bonds (distance) C4'-P energy: -23.131 bonds (distance) P-C4' energy: -26.315 flat angles C4'-P-C4' energy: -31.549 flat angles P-C4'-P energy: -22.454 tors. eta vs tors. theta energy: -38.000 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: 8 ===================================== Write number: 227 Temperature: 0.950000 Total energy: -465.956084 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -465.956084 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -466.022061 (E_RNA) where: Base-Base interactions energy: -324.462 where: short stacking energy: -133.852 Base-Backbone interact. energy: 0.296 local terms energy: -141.855871 where: bonds (distance) C4'-P energy: -29.143 bonds (distance) P-C4' energy: -23.859 flat angles C4'-P-C4' energy: -32.295 flat angles P-C4'-P energy: -19.122 tors. eta vs tors. theta energy: -37.438 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: 4 ===================================== Write number: 227 Temperature: 1.000000 Total energy: -459.860261 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -459.860261 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -459.898741 (E_RNA) where: Base-Base interactions energy: -319.921 where: short stacking energy: -138.737 Base-Backbone interact. energy: -0.328 local terms energy: -139.649916 where: bonds (distance) C4'-P energy: -27.002 bonds (distance) P-C4' energy: -20.269 flat angles C4'-P-C4' energy: -28.492 flat angles P-C4'-P energy: -23.641 tors. eta vs tors. theta energy: -40.245 Dist. restrs. and SS energy: 0.038 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 227 Temperature: 1.050000 Total energy: -429.124291 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -429.124291 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -429.464602 (E_RNA) where: Base-Base interactions energy: -283.767 where: short stacking energy: -130.810 Base-Backbone interact. energy: -0.156 local terms energy: -145.541101 where: bonds (distance) C4'-P energy: -30.609 bonds (distance) P-C4' energy: -25.939 flat angles C4'-P-C4' energy: -26.922 flat angles P-C4'-P energy: -19.778 tors. eta vs tors. theta energy: -42.293 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: 227 Temperature: 1.100000 Total energy: -433.183162 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -433.183162 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -433.951194 (E_RNA) where: Base-Base interactions energy: -301.275 where: short stacking energy: -140.396 Base-Backbone interact. energy: -0.888 local terms energy: -131.788434 where: bonds (distance) C4'-P energy: -20.163 bonds (distance) P-C4' energy: -24.294 flat angles C4'-P-C4' energy: -27.644 flat angles P-C4'-P energy: -19.629 tors. eta vs tors. theta energy: -40.058 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: 6, replica: 3 ===================================== Write number: 227 Temperature: 1.150000 Total energy: -416.480515 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -416.480515 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -417.147965 (E_RNA) where: Base-Base interactions energy: -292.731 where: short stacking energy: -120.097 Base-Backbone interact. energy: -0.756 local terms energy: -123.661181 where: bonds (distance) C4'-P energy: -21.758 bonds (distance) P-C4' energy: -24.086 flat angles C4'-P-C4' energy: -28.524 flat angles P-C4'-P energy: -14.130 tors. eta vs tors. theta energy: -35.164 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: 7, replica: 5 ===================================== Write number: 227 Temperature: 1.200000 Total energy: -388.692292 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -388.692292 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -389.093584 (E_RNA) where: Base-Base interactions energy: -277.992 where: short stacking energy: -119.412 Base-Backbone interact. energy: -1.084 local terms energy: -110.017507 where: bonds (distance) C4'-P energy: -16.182 bonds (distance) P-C4' energy: -25.753 flat angles C4'-P-C4' energy: -23.039 flat angles P-C4'-P energy: -10.731 tors. eta vs tors. theta energy: -34.312 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: 8, replica: 9 ===================================== Write number: 227 Temperature: 1.250000 Total energy: -399.182174 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -399.182174 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -400.265811 (E_RNA) where: Base-Base interactions energy: -273.677 where: short stacking energy: -120.194 Base-Backbone interact. energy: -0.857 local terms energy: -125.731256 where: bonds (distance) C4'-P energy: -27.988 bonds (distance) P-C4' energy: -19.818 flat angles C4'-P-C4' energy: -25.089 flat angles P-C4'-P energy: -17.457 tors. eta vs tors. theta energy: -35.379 Dist. restrs. and SS energy: 1.084 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 227 Temperature: 1.300000 Total energy: -353.816173 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -353.816173 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -354.060437 (E_RNA) where: Base-Base interactions energy: -238.116 where: short stacking energy: -108.606 Base-Backbone interact. energy: 0.265 local terms energy: -116.208831 where: bonds (distance) C4'-P energy: -19.540 bonds (distance) P-C4' energy: -24.349 flat angles C4'-P-C4' energy: -23.785 flat angles P-C4'-P energy: -18.369 tors. eta vs tors. theta energy: -30.165 Dist. restrs. and SS energy: 0.244 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 227 Temperature: 1.350000 Total energy: -364.588358 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -364.588358 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -365.200919 (E_RNA) where: Base-Base interactions energy: -256.737 where: short stacking energy: -103.214 Base-Backbone interact. energy: -0.353 local terms energy: -108.110783 where: bonds (distance) C4'-P energy: -20.484 bonds (distance) P-C4' energy: -22.051 flat angles C4'-P-C4' energy: -24.298 flat angles P-C4'-P energy: -6.633 tors. eta vs tors. theta energy: -34.644 Dist. restrs. and SS energy: 0.613 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 228 Temperature: 0.900000 Total energy: -470.603701 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -470.603701 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -470.692443 (E_RNA) where: Base-Base interactions energy: -320.494 where: short stacking energy: -140.103 Base-Backbone interact. energy: -0.223 local terms energy: -149.976017 where: bonds (distance) C4'-P energy: -29.709 bonds (distance) P-C4' energy: -31.955 flat angles C4'-P-C4' energy: -32.632 flat angles P-C4'-P energy: -15.444 tors. eta vs tors. theta energy: -40.236 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: 228 Temperature: 0.950000 Total energy: -474.978266 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -474.978266 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -475.823346 (E_RNA) where: Base-Base interactions energy: -329.122 where: short stacking energy: -145.868 Base-Backbone interact. energy: -0.045 local terms energy: -146.656340 where: bonds (distance) C4'-P energy: -26.067 bonds (distance) P-C4' energy: -29.861 flat angles C4'-P-C4' energy: -30.197 flat angles P-C4'-P energy: -20.123 tors. eta vs tors. theta energy: -40.407 Dist. restrs. and SS energy: 0.845 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 228 Temperature: 1.000000 Total energy: -473.634599 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -473.634599 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -473.757007 (E_RNA) where: Base-Base interactions energy: -329.802 where: short stacking energy: -142.442 Base-Backbone interact. energy: 0.610 local terms energy: -144.564509 where: bonds (distance) C4'-P energy: -23.621 bonds (distance) P-C4' energy: -25.408 flat angles C4'-P-C4' energy: -30.053 flat angles P-C4'-P energy: -24.831 tors. eta vs tors. theta energy: -40.651 Dist. restrs. and SS energy: 0.122 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 228 Temperature: 1.050000 Total energy: -445.482726 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -445.482726 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -446.089773 (E_RNA) where: Base-Base interactions energy: -299.754 where: short stacking energy: -137.388 Base-Backbone interact. energy: -0.005 local terms energy: -146.330668 where: bonds (distance) C4'-P energy: -28.076 bonds (distance) P-C4' energy: -26.473 flat angles C4'-P-C4' energy: -28.991 flat angles P-C4'-P energy: -20.103 tors. eta vs tors. theta energy: -42.688 Dist. restrs. and SS energy: 0.607 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 228 Temperature: 1.100000 Total energy: -446.753476 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -446.753476 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -446.849325 (E_RNA) where: Base-Base interactions energy: -323.397 where: short stacking energy: -132.553 Base-Backbone interact. energy: 0.121 local terms energy: -123.573692 where: bonds (distance) C4'-P energy: -23.149 bonds (distance) P-C4' energy: -21.475 flat angles C4'-P-C4' energy: -26.799 flat angles P-C4'-P energy: -16.544 tors. eta vs tors. theta energy: -35.607 Dist. restrs. and SS energy: 0.096 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 228 Temperature: 1.150000 Total energy: -426.449722 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -426.449722 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -427.951530 (E_RNA) where: Base-Base interactions energy: -296.813 where: short stacking energy: -138.787 Base-Backbone interact. energy: -0.696 local terms energy: -130.442216 where: bonds (distance) C4'-P energy: -15.468 bonds (distance) P-C4' energy: -22.598 flat angles C4'-P-C4' energy: -27.129 flat angles P-C4'-P energy: -18.946 tors. eta vs tors. theta energy: -46.301 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: 7, replica: 9 ===================================== Write number: 228 Temperature: 1.200000 Total energy: -381.168855 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -381.168855 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -381.636170 (E_RNA) where: Base-Base interactions energy: -261.282 where: short stacking energy: -125.664 Base-Backbone interact. energy: -1.079 local terms energy: -119.275352 where: bonds (distance) C4'-P energy: -18.371 bonds (distance) P-C4' energy: -13.237 flat angles C4'-P-C4' energy: -29.914 flat angles P-C4'-P energy: -19.889 tors. eta vs tors. theta energy: -37.865 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: 5 ===================================== Write number: 228 Temperature: 1.250000 Total energy: -383.254631 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -383.254631 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -383.833380 (E_RNA) where: Base-Base interactions energy: -262.004 where: short stacking energy: -108.609 Base-Backbone interact. energy: -0.462 local terms energy: -121.367596 where: bonds (distance) C4'-P energy: -24.780 bonds (distance) P-C4' energy: -26.667 flat angles C4'-P-C4' energy: -24.179 flat angles P-C4'-P energy: -16.202 tors. eta vs tors. theta energy: -29.540 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: 9, replica: 1 ===================================== Write number: 228 Temperature: 1.300000 Total energy: -366.354330 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -366.354330 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -368.430299 (E_RNA) where: Base-Base interactions energy: -239.529 where: short stacking energy: -110.873 Base-Backbone interact. energy: -0.433 local terms energy: -128.468683 where: bonds (distance) C4'-P energy: -22.954 bonds (distance) P-C4' energy: -25.009 flat angles C4'-P-C4' energy: -26.780 flat angles P-C4'-P energy: -16.944 tors. eta vs tors. theta energy: -36.781 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: 10, replica: 10 ===================================== Write number: 228 Temperature: 1.350000 Total energy: -332.278155 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -332.278155 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -332.719898 (E_RNA) where: Base-Base interactions energy: -213.723 where: short stacking energy: -89.967 Base-Backbone interact. energy: -0.849 local terms energy: -118.148326 where: bonds (distance) C4'-P energy: -29.987 bonds (distance) P-C4' energy: -19.057 flat angles C4'-P-C4' energy: -30.062 flat angles P-C4'-P energy: -18.537 tors. eta vs tors. theta energy: -20.505 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: 229 Temperature: 0.900000 Total energy: -464.675398 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -464.675398 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -464.739914 (E_RNA) where: Base-Base interactions energy: -326.204 where: short stacking energy: -136.412 Base-Backbone interact. energy: -0.328 local terms energy: -138.207599 where: bonds (distance) C4'-P energy: -27.413 bonds (distance) P-C4' energy: -25.639 flat angles C4'-P-C4' energy: -29.503 flat angles P-C4'-P energy: -16.665 tors. eta vs tors. theta energy: -38.989 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: 8 ===================================== Write number: 229 Temperature: 0.950000 Total energy: -463.043235 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -463.043235 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -463.187306 (E_RNA) where: Base-Base interactions energy: -319.297 where: short stacking energy: -140.995 Base-Backbone interact. energy: -0.598 local terms energy: -143.292325 where: bonds (distance) C4'-P energy: -27.290 bonds (distance) P-C4' energy: -29.508 flat angles C4'-P-C4' energy: -27.972 flat angles P-C4'-P energy: -20.527 tors. eta vs tors. theta energy: -37.995 Dist. restrs. and SS energy: 0.144 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 229 Temperature: 1.000000 Total energy: -455.236196 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -455.236196 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -455.363335 (E_RNA) where: Base-Base interactions energy: -317.245 where: short stacking energy: -139.114 Base-Backbone interact. energy: -0.020 local terms energy: -138.098124 where: bonds (distance) C4'-P energy: -27.832 bonds (distance) P-C4' energy: -25.226 flat angles C4'-P-C4' energy: -28.311 flat angles P-C4'-P energy: -18.651 tors. eta vs tors. theta energy: -38.078 Dist. restrs. and SS energy: 0.127 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 229 Temperature: 1.050000 Total energy: -454.623009 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -454.623009 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -454.965468 (E_RNA) where: Base-Base interactions energy: -304.769 where: short stacking energy: -146.476 Base-Backbone interact. energy: -0.011 local terms energy: -150.185863 where: bonds (distance) C4'-P energy: -28.138 bonds (distance) P-C4' energy: -23.049 flat angles C4'-P-C4' energy: -31.802 flat angles P-C4'-P energy: -24.169 tors. eta vs tors. theta energy: -43.028 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: 3 ===================================== Write number: 229 Temperature: 1.100000 Total energy: -447.245946 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -447.245946 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -447.427398 (E_RNA) where: Base-Base interactions energy: -310.396 where: short stacking energy: -139.215 Base-Backbone interact. energy: -0.366 local terms energy: -136.665581 where: bonds (distance) C4'-P energy: -26.925 bonds (distance) P-C4' energy: -26.479 flat angles C4'-P-C4' energy: -28.331 flat angles P-C4'-P energy: -17.276 tors. eta vs tors. theta energy: -37.655 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: 7 ===================================== Write number: 229 Temperature: 1.150000 Total energy: -417.243322 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -417.243322 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -417.294873 (E_RNA) where: Base-Base interactions energy: -286.109 where: short stacking energy: -132.203 Base-Backbone interact. energy: -0.753 local terms energy: -130.432208 where: bonds (distance) C4'-P energy: -22.902 bonds (distance) P-C4' energy: -24.109 flat angles C4'-P-C4' energy: -23.019 flat angles P-C4'-P energy: -22.387 tors. eta vs tors. theta energy: -38.015 Dist. restrs. and SS energy: 0.052 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 229 Temperature: 1.200000 Total energy: -373.073251 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -373.073251 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -373.124933 (E_RNA) where: Base-Base interactions energy: -246.333 where: short stacking energy: -113.623 Base-Backbone interact. energy: -0.435 local terms energy: -126.357861 where: bonds (distance) C4'-P energy: -24.396 bonds (distance) P-C4' energy: -22.260 flat angles C4'-P-C4' energy: -26.249 flat angles P-C4'-P energy: -22.009 tors. eta vs tors. theta energy: -31.445 Dist. restrs. and SS energy: 0.052 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 229 Temperature: 1.250000 Total energy: -388.086740 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -388.086740 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -388.317091 (E_RNA) where: Base-Base interactions energy: -264.658 where: short stacking energy: -116.043 Base-Backbone interact. energy: 0.112 local terms energy: -123.771379 where: bonds (distance) C4'-P energy: -19.468 bonds (distance) P-C4' energy: -22.294 flat angles C4'-P-C4' energy: -25.468 flat angles P-C4'-P energy: -18.045 tors. eta vs tors. theta energy: -38.496 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: 5 ===================================== Write number: 229 Temperature: 1.300000 Total energy: -361.926876 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -361.926876 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -363.669598 (E_RNA) where: Base-Base interactions energy: -248.585 where: short stacking energy: -114.570 Base-Backbone interact. energy: -0.940 local terms energy: -114.145177 where: bonds (distance) C4'-P energy: -17.746 bonds (distance) P-C4' energy: -18.614 flat angles C4'-P-C4' energy: -24.034 flat angles P-C4'-P energy: -17.851 tors. eta vs tors. theta energy: -35.900 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: 10, replica: 10 ===================================== Write number: 229 Temperature: 1.350000 Total energy: -333.629719 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -333.629719 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -333.963315 (E_RNA) where: Base-Base interactions energy: -240.998 where: short stacking energy: -107.396 Base-Backbone interact. energy: -0.229 local terms energy: -92.736455 where: bonds (distance) C4'-P energy: -17.988 bonds (distance) P-C4' energy: -4.887 flat angles C4'-P-C4' energy: -24.052 flat angles P-C4'-P energy: -18.736 tors. eta vs tors. theta energy: -27.075 Dist. restrs. and SS energy: 0.334 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 230 Temperature: 0.900000 Total energy: -483.380123 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.380123 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.568459 (E_RNA) where: Base-Base interactions energy: -330.404 where: short stacking energy: -145.347 Base-Backbone interact. energy: -0.263 local terms energy: -152.901739 where: bonds (distance) C4'-P energy: -29.794 bonds (distance) P-C4' energy: -27.458 flat angles C4'-P-C4' energy: -29.777 flat angles P-C4'-P energy: -24.015 tors. eta vs tors. theta energy: -41.857 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: 2 ===================================== Write number: 230 Temperature: 0.950000 Total energy: -480.808219 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.808219 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.066503 (E_RNA) where: Base-Base interactions energy: -334.198 where: short stacking energy: -144.391 Base-Backbone interact. energy: -0.186 local terms energy: -146.682881 where: bonds (distance) C4'-P energy: -30.498 bonds (distance) P-C4' energy: -26.921 flat angles C4'-P-C4' energy: -29.346 flat angles P-C4'-P energy: -21.522 tors. eta vs tors. theta energy: -38.396 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: 4 ===================================== Write number: 230 Temperature: 1.000000 Total energy: -468.170812 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -468.170812 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -468.224419 (E_RNA) where: Base-Base interactions energy: -328.380 where: short stacking energy: -143.981 Base-Backbone interact. energy: -0.025 local terms energy: -139.818760 where: bonds (distance) C4'-P energy: -23.501 bonds (distance) P-C4' energy: -28.059 flat angles C4'-P-C4' energy: -29.345 flat angles P-C4'-P energy: -16.986 tors. eta vs tors. theta energy: -41.928 Dist. restrs. and SS energy: 0.054 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 230 Temperature: 1.050000 Total energy: -451.857223 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -451.857223 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -453.696129 (E_RNA) where: Base-Base interactions energy: -301.137 where: short stacking energy: -143.540 Base-Backbone interact. energy: -0.172 local terms energy: -152.387457 where: bonds (distance) C4'-P energy: -27.360 bonds (distance) P-C4' energy: -25.092 flat angles C4'-P-C4' energy: -32.712 flat angles P-C4'-P energy: -24.909 tors. eta vs tors. theta energy: -42.314 Dist. restrs. and SS energy: 1.839 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 230 Temperature: 1.100000 Total energy: -433.450883 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -433.450883 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -433.558568 (E_RNA) where: Base-Base interactions energy: -286.642 where: short stacking energy: -125.912 Base-Backbone interact. energy: -1.457 local terms energy: -145.459701 where: bonds (distance) C4'-P energy: -21.776 bonds (distance) P-C4' energy: -29.779 flat angles C4'-P-C4' energy: -31.765 flat angles P-C4'-P energy: -20.014 tors. eta vs tors. theta energy: -42.126 Dist. restrs. and SS energy: 0.108 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 230 Temperature: 1.150000 Total energy: -427.258842 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -427.258842 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -427.382273 (E_RNA) where: Base-Base interactions energy: -309.874 where: short stacking energy: -131.619 Base-Backbone interact. energy: -0.326 local terms energy: -117.182729 where: bonds (distance) C4'-P energy: -15.388 bonds (distance) P-C4' energy: -20.589 flat angles C4'-P-C4' energy: -27.992 flat angles P-C4'-P energy: -15.385 tors. eta vs tors. theta energy: -37.828 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: 230 Temperature: 1.200000 Total energy: -389.745799 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -389.745799 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -390.351626 (E_RNA) where: Base-Base interactions energy: -258.086 where: short stacking energy: -110.358 Base-Backbone interact. energy: 1.912 local terms energy: -134.176925 where: bonds (distance) C4'-P energy: -27.388 bonds (distance) P-C4' energy: -20.643 flat angles C4'-P-C4' energy: -30.475 flat angles P-C4'-P energy: -21.273 tors. eta vs tors. theta energy: -34.398 Dist. restrs. and SS energy: 0.606 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 230 Temperature: 1.250000 Total energy: -369.878165 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -369.878165 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -371.228740 (E_RNA) where: Base-Base interactions energy: -250.387 where: short stacking energy: -116.633 Base-Backbone interact. energy: -0.008 local terms energy: -120.834146 where: bonds (distance) C4'-P energy: -20.936 bonds (distance) P-C4' energy: -26.984 flat angles C4'-P-C4' energy: -26.034 flat angles P-C4'-P energy: -14.063 tors. eta vs tors. theta energy: -32.817 Dist. restrs. and SS energy: 1.351 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 230 Temperature: 1.300000 Total energy: -360.088022 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -360.088022 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -360.732889 (E_RNA) where: Base-Base interactions energy: -226.066 where: short stacking energy: -109.118 Base-Backbone interact. energy: -0.620 local terms energy: -134.046174 where: bonds (distance) C4'-P energy: -30.500 bonds (distance) P-C4' energy: -24.132 flat angles C4'-P-C4' energy: -30.262 flat angles P-C4'-P energy: -16.860 tors. eta vs tors. theta energy: -32.292 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: 10, replica: 10 ===================================== Write number: 230 Temperature: 1.350000 Total energy: -331.509412 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -331.509412 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -332.083192 (E_RNA) where: Base-Base interactions energy: -233.643 where: short stacking energy: -108.623 Base-Backbone interact. energy: -0.156 local terms energy: -98.283730 where: bonds (distance) C4'-P energy: -17.843 bonds (distance) P-C4' energy: -21.024 flat angles C4'-P-C4' energy: -22.130 flat angles P-C4'-P energy: -5.824 tors. eta vs tors. theta energy: -31.462 Dist. restrs. and SS energy: 0.574 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 231 Temperature: 0.900000 Total energy: -472.328501 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -472.328501 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -472.599422 (E_RNA) where: Base-Base interactions energy: -321.394 where: short stacking energy: -133.320 Base-Backbone interact. energy: -0.141 local terms energy: -151.064344 where: bonds (distance) C4'-P energy: -30.202 bonds (distance) P-C4' energy: -25.775 flat angles C4'-P-C4' energy: -33.057 flat angles P-C4'-P energy: -22.320 tors. eta vs tors. theta energy: -39.710 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: 231 Temperature: 0.950000 Total energy: -472.746570 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -472.746570 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -472.761224 (E_RNA) where: Base-Base interactions energy: -319.661 where: short stacking energy: -140.760 Base-Backbone interact. energy: -1.040 local terms energy: -152.060345 where: bonds (distance) C4'-P energy: -31.371 bonds (distance) P-C4' energy: -29.065 flat angles C4'-P-C4' energy: -32.935 flat angles P-C4'-P energy: -19.632 tors. eta vs tors. theta energy: -39.057 Dist. restrs. and SS energy: 0.015 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 231 Temperature: 1.000000 Total energy: -454.997011 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -454.997011 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -455.146521 (E_RNA) where: Base-Base interactions energy: -318.721 where: short stacking energy: -130.235 Base-Backbone interact. energy: -0.421 local terms energy: -136.005047 where: bonds (distance) C4'-P energy: -26.599 bonds (distance) P-C4' energy: -21.545 flat angles C4'-P-C4' energy: -28.986 flat angles P-C4'-P energy: -20.791 tors. eta vs tors. theta energy: -38.084 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: 6 ===================================== Write number: 231 Temperature: 1.050000 Total energy: -440.687245 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -440.687245 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -440.768297 (E_RNA) where: Base-Base interactions energy: -298.884 where: short stacking energy: -135.020 Base-Backbone interact. energy: -0.338 local terms energy: -141.546680 where: bonds (distance) C4'-P energy: -31.786 bonds (distance) P-C4' energy: -16.534 flat angles C4'-P-C4' energy: -27.355 flat angles P-C4'-P energy: -20.847 tors. eta vs tors. theta energy: -45.025 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: 231 Temperature: 1.100000 Total energy: -394.264887 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -394.264887 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -394.442411 (E_RNA) where: Base-Base interactions energy: -269.576 where: short stacking energy: -122.343 Base-Backbone interact. energy: -0.140 local terms energy: -124.726796 where: bonds (distance) C4'-P energy: -27.566 bonds (distance) P-C4' energy: -29.715 flat angles C4'-P-C4' energy: -20.682 flat angles P-C4'-P energy: -14.460 tors. eta vs tors. theta energy: -32.304 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: 6, replica: 3 ===================================== Write number: 231 Temperature: 1.150000 Total energy: -428.365596 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -428.365596 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -428.774040 (E_RNA) where: Base-Base interactions energy: -296.391 where: short stacking energy: -126.491 Base-Backbone interact. energy: 0.228 local terms energy: -132.611784 where: bonds (distance) C4'-P energy: -19.003 bonds (distance) P-C4' energy: -24.303 flat angles C4'-P-C4' energy: -28.664 flat angles P-C4'-P energy: -21.884 tors. eta vs tors. theta energy: -38.758 Dist. restrs. and SS energy: 0.408 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 231 Temperature: 1.200000 Total energy: -409.856518 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -409.856518 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -410.207002 (E_RNA) where: Base-Base interactions energy: -280.304 where: short stacking energy: -125.342 Base-Backbone interact. energy: -0.891 local terms energy: -129.012274 where: bonds (distance) C4'-P energy: -25.662 bonds (distance) P-C4' energy: -18.278 flat angles C4'-P-C4' energy: -28.902 flat angles P-C4'-P energy: -17.954 tors. eta vs tors. theta energy: -38.216 Dist. restrs. and SS energy: 0.350 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 231 Temperature: 1.250000 Total energy: -361.223534 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -361.223534 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -361.509992 (E_RNA) where: Base-Base interactions energy: -243.863 where: short stacking energy: -119.912 Base-Backbone interact. energy: -0.368 local terms energy: -117.279527 where: bonds (distance) C4'-P energy: -28.319 bonds (distance) P-C4' energy: -18.939 flat angles C4'-P-C4' energy: -17.354 flat angles P-C4'-P energy: -18.402 tors. eta vs tors. theta energy: -34.265 Dist. restrs. and SS energy: 0.286 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 231 Temperature: 1.300000 Total energy: -358.112605 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -358.112605 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -358.411504 (E_RNA) where: Base-Base interactions energy: -238.133 where: short stacking energy: -105.585 Base-Backbone interact. energy: -0.422 local terms energy: -119.857027 where: bonds (distance) C4'-P energy: -24.200 bonds (distance) P-C4' energy: -20.948 flat angles C4'-P-C4' energy: -24.600 flat angles P-C4'-P energy: -18.036 tors. eta vs tors. theta energy: -32.073 Dist. restrs. and SS energy: 0.299 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 231 Temperature: 1.350000 Total energy: -339.727773 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -339.727773 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -340.566701 (E_RNA) where: Base-Base interactions energy: -230.575 where: short stacking energy: -109.988 Base-Backbone interact. energy: -0.210 local terms energy: -109.782421 where: bonds (distance) C4'-P energy: -25.443 bonds (distance) P-C4' energy: -26.358 flat angles C4'-P-C4' energy: -19.637 flat angles P-C4'-P energy: -12.067 tors. eta vs tors. theta energy: -26.277 Dist. restrs. and SS energy: 0.839 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 232 Temperature: 0.900000 Total energy: -467.698774 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -467.698774 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -467.745349 (E_RNA) where: Base-Base interactions energy: -316.356 where: short stacking energy: -152.126 Base-Backbone interact. energy: -0.631 local terms energy: -150.757686 where: bonds (distance) C4'-P energy: -29.418 bonds (distance) P-C4' energy: -28.806 flat angles C4'-P-C4' energy: -28.120 flat angles P-C4'-P energy: -19.722 tors. eta vs tors. theta energy: -44.691 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: 8 ===================================== Write number: 232 Temperature: 0.950000 Total energy: -468.656137 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -468.656137 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -468.726112 (E_RNA) where: Base-Base interactions energy: -324.309 where: short stacking energy: -139.372 Base-Backbone interact. energy: -0.175 local terms energy: -144.241442 where: bonds (distance) C4'-P energy: -23.803 bonds (distance) P-C4' energy: -28.108 flat angles C4'-P-C4' energy: -30.596 flat angles P-C4'-P energy: -21.941 tors. eta vs tors. theta energy: -39.794 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: 6 ===================================== Write number: 232 Temperature: 1.000000 Total energy: -443.559486 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -443.559486 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -443.897535 (E_RNA) where: Base-Base interactions energy: -305.717 where: short stacking energy: -137.498 Base-Backbone interact. energy: -0.125 local terms energy: -138.055612 where: bonds (distance) C4'-P energy: -28.192 bonds (distance) P-C4' energy: -25.110 flat angles C4'-P-C4' energy: -28.996 flat angles P-C4'-P energy: -19.054 tors. eta vs tors. theta energy: -36.704 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: 4, replica: 2 ===================================== Write number: 232 Temperature: 1.050000 Total energy: -457.302399 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -457.302399 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -457.302399 (E_RNA) where: Base-Base interactions energy: -324.265 where: short stacking energy: -136.853 Base-Backbone interact. energy: -0.816 local terms energy: -132.221403 where: bonds (distance) C4'-P energy: -23.567 bonds (distance) P-C4' energy: -22.329 flat angles C4'-P-C4' energy: -26.735 flat angles P-C4'-P energy: -22.592 tors. eta vs tors. theta energy: -36.998 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 232 Temperature: 1.100000 Total energy: -449.075674 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -449.075674 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -449.300003 (E_RNA) where: Base-Base interactions energy: -294.157 where: short stacking energy: -138.805 Base-Backbone interact. energy: -0.593 local terms energy: -154.550039 where: bonds (distance) C4'-P energy: -27.458 bonds (distance) P-C4' energy: -26.597 flat angles C4'-P-C4' energy: -34.122 flat angles P-C4'-P energy: -22.105 tors. eta vs tors. theta energy: -44.268 Dist. restrs. and SS energy: 0.224 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 232 Temperature: 1.150000 Total energy: -399.581742 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -399.581742 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -399.688884 (E_RNA) where: Base-Base interactions energy: -268.624 where: short stacking energy: -139.062 Base-Backbone interact. energy: -0.605 local terms energy: -130.460478 where: bonds (distance) C4'-P energy: -20.742 bonds (distance) P-C4' energy: -26.084 flat angles C4'-P-C4' energy: -30.218 flat angles P-C4'-P energy: -14.797 tors. eta vs tors. theta energy: -38.619 Dist. restrs. and SS energy: 0.107 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 232 Temperature: 1.200000 Total energy: -371.005113 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -371.005113 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -373.539550 (E_RNA) where: Base-Base interactions energy: -238.532 where: short stacking energy: -108.180 Base-Backbone interact. energy: -0.890 local terms energy: -134.116732 where: bonds (distance) C4'-P energy: -28.792 bonds (distance) P-C4' energy: -27.002 flat angles C4'-P-C4' energy: -27.588 flat angles P-C4'-P energy: -20.109 tors. eta vs tors. theta energy: -30.625 Dist. restrs. and SS energy: 2.534 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 232 Temperature: 1.250000 Total energy: -373.172094 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -373.172094 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -373.265750 (E_RNA) where: Base-Base interactions energy: -264.032 where: short stacking energy: -123.755 Base-Backbone interact. energy: -0.338 local terms energy: -108.895588 where: bonds (distance) C4'-P energy: -20.069 bonds (distance) P-C4' energy: -18.232 flat angles C4'-P-C4' energy: -28.452 flat angles P-C4'-P energy: -12.236 tors. eta vs tors. theta energy: -29.906 Dist. restrs. and SS energy: 0.094 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 232 Temperature: 1.300000 Total energy: -366.961222 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -366.961222 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -367.012778 (E_RNA) where: Base-Base interactions energy: -247.741 where: short stacking energy: -116.639 Base-Backbone interact. energy: 0.271 local terms energy: -119.543032 where: bonds (distance) C4'-P energy: -17.783 bonds (distance) P-C4' energy: -26.159 flat angles C4'-P-C4' energy: -26.139 flat angles P-C4'-P energy: -15.665 tors. eta vs tors. theta energy: -33.797 Dist. restrs. and SS energy: 0.052 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 232 Temperature: 1.350000 Total energy: -346.944268 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -346.944268 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -347.501246 (E_RNA) where: Base-Base interactions energy: -241.322 where: short stacking energy: -102.845 Base-Backbone interact. energy: 2.491 local terms energy: -108.670716 where: bonds (distance) C4'-P energy: -19.677 bonds (distance) P-C4' energy: -21.572 flat angles C4'-P-C4' energy: -27.897 flat angles P-C4'-P energy: -14.122 tors. eta vs tors. theta energy: -25.403 Dist. restrs. and SS energy: 0.557 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 233 Temperature: 0.900000 Total energy: -463.562908 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -463.562908 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -463.574168 (E_RNA) where: Base-Base interactions energy: -305.244 where: short stacking energy: -141.678 Base-Backbone interact. energy: -0.052 local terms energy: -158.278539 where: bonds (distance) C4'-P energy: -30.171 bonds (distance) P-C4' energy: -32.729 flat angles C4'-P-C4' energy: -31.077 flat angles P-C4'-P energy: -18.229 tors. eta vs tors. theta energy: -46.072 Dist. restrs. and SS energy: 0.011 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 233 Temperature: 0.950000 Total energy: -466.863890 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -466.863890 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -466.902623 (E_RNA) where: Base-Base interactions energy: -334.176 where: short stacking energy: -146.796 Base-Backbone interact. energy: 0.928 local terms energy: -133.654284 where: bonds (distance) C4'-P energy: -25.702 bonds (distance) P-C4' energy: -25.067 flat angles C4'-P-C4' energy: -26.874 flat angles P-C4'-P energy: -17.673 tors. eta vs tors. theta energy: -38.338 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: 6 ===================================== Write number: 233 Temperature: 1.000000 Total energy: -451.493704 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -451.493704 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -451.640695 (E_RNA) where: Base-Base interactions energy: -315.829 where: short stacking energy: -137.127 Base-Backbone interact. energy: -0.308 local terms energy: -135.503676 where: bonds (distance) C4'-P energy: -20.864 bonds (distance) P-C4' energy: -26.204 flat angles C4'-P-C4' energy: -31.572 flat angles P-C4'-P energy: -18.714 tors. eta vs tors. theta energy: -38.150 Dist. restrs. and SS energy: 0.147 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 233 Temperature: 1.050000 Total energy: -451.416929 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -451.416929 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -451.711535 (E_RNA) where: Base-Base interactions energy: -315.556 where: short stacking energy: -139.365 Base-Backbone interact. energy: -0.468 local terms energy: -135.688104 where: bonds (distance) C4'-P energy: -25.074 bonds (distance) P-C4' energy: -28.743 flat angles C4'-P-C4' energy: -28.898 flat angles P-C4'-P energy: -15.977 tors. eta vs tors. theta energy: -36.995 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: 3 ===================================== Write number: 233 Temperature: 1.100000 Total energy: -432.043711 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -432.043711 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -432.395134 (E_RNA) where: Base-Base interactions energy: -292.561 where: short stacking energy: -140.208 Base-Backbone interact. energy: -0.446 local terms energy: -139.388193 where: bonds (distance) C4'-P energy: -20.047 bonds (distance) P-C4' energy: -24.488 flat angles C4'-P-C4' energy: -30.056 flat angles P-C4'-P energy: -20.826 tors. eta vs tors. theta energy: -43.971 Dist. restrs. and SS energy: 0.351 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 233 Temperature: 1.150000 Total energy: -389.081802 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -389.081802 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -390.776835 (E_RNA) where: Base-Base interactions energy: -270.704 where: short stacking energy: -122.431 Base-Backbone interact. energy: -0.440 local terms energy: -119.632505 where: bonds (distance) C4'-P energy: -23.858 bonds (distance) P-C4' energy: -21.573 flat angles C4'-P-C4' energy: -26.925 flat angles P-C4'-P energy: -17.287 tors. eta vs tors. theta energy: -29.989 Dist. restrs. and SS energy: 1.695 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 233 Temperature: 1.200000 Total energy: -387.316115 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -387.316115 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -387.996281 (E_RNA) where: Base-Base interactions energy: -255.104 where: short stacking energy: -125.729 Base-Backbone interact. energy: -0.093 local terms energy: -132.800083 where: bonds (distance) C4'-P energy: -23.364 bonds (distance) P-C4' energy: -24.985 flat angles C4'-P-C4' energy: -26.781 flat angles P-C4'-P energy: -21.270 tors. eta vs tors. theta energy: -36.401 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: 10 ===================================== Write number: 233 Temperature: 1.250000 Total energy: -369.929427 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -369.929427 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -370.031588 (E_RNA) where: Base-Base interactions energy: -255.252 where: short stacking energy: -120.783 Base-Backbone interact. energy: -0.833 local terms energy: -113.946952 where: bonds (distance) C4'-P energy: -24.813 bonds (distance) P-C4' energy: -15.541 flat angles C4'-P-C4' energy: -22.315 flat angles P-C4'-P energy: -20.670 tors. eta vs tors. theta energy: -30.607 Dist. restrs. and SS energy: 0.102 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 233 Temperature: 1.300000 Total energy: -366.790864 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -366.790864 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -367.457326 (E_RNA) where: Base-Base interactions energy: -247.248 where: short stacking energy: -112.577 Base-Backbone interact. energy: -0.100 local terms energy: -120.109062 where: bonds (distance) C4'-P energy: -20.023 bonds (distance) P-C4' energy: -19.731 flat angles C4'-P-C4' energy: -29.447 flat angles P-C4'-P energy: -20.892 tors. eta vs tors. theta energy: -30.016 Dist. restrs. and SS energy: 0.666 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 233 Temperature: 1.350000 Total energy: -345.534743 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -345.534743 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -346.956559 (E_RNA) where: Base-Base interactions energy: -230.637 where: short stacking energy: -102.903 Base-Backbone interact. energy: -0.702 local terms energy: -115.617353 where: bonds (distance) C4'-P energy: -23.192 bonds (distance) P-C4' energy: -27.785 flat angles C4'-P-C4' energy: -18.343 flat angles P-C4'-P energy: -17.278 tors. eta vs tors. theta energy: -29.020 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: 1, replica: 8 ===================================== Write number: 234 Temperature: 0.900000 Total energy: -478.558532 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -478.558532 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.626447 (E_RNA) where: Base-Base interactions energy: -328.404 where: short stacking energy: -140.760 Base-Backbone interact. energy: -0.611 local terms energy: -149.610640 where: bonds (distance) C4'-P energy: -30.468 bonds (distance) P-C4' energy: -28.114 flat angles C4'-P-C4' energy: -29.482 flat angles P-C4'-P energy: -21.731 tors. eta vs tors. theta energy: -39.816 Dist. restrs. and SS energy: 0.068 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 234 Temperature: 0.950000 Total energy: -462.171560 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -462.171560 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -462.240783 (E_RNA) where: Base-Base interactions energy: -308.201 where: short stacking energy: -142.378 Base-Backbone interact. energy: -0.413 local terms energy: -153.626692 where: bonds (distance) C4'-P energy: -27.563 bonds (distance) P-C4' energy: -23.100 flat angles C4'-P-C4' energy: -33.642 flat angles P-C4'-P energy: -23.819 tors. eta vs tors. theta energy: -45.503 Dist. restrs. and SS energy: 0.069 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 234 Temperature: 1.000000 Total energy: -464.945336 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -464.945336 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -464.978308 (E_RNA) where: Base-Base interactions energy: -324.966 where: short stacking energy: -133.170 Base-Backbone interact. energy: -0.453 local terms energy: -139.559561 where: bonds (distance) C4'-P energy: -28.319 bonds (distance) P-C4' energy: -27.897 flat angles C4'-P-C4' energy: -30.933 flat angles P-C4'-P energy: -15.805 tors. eta vs tors. theta energy: -36.606 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: 6 ===================================== Write number: 234 Temperature: 1.050000 Total energy: -437.929973 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -437.929973 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -438.445679 (E_RNA) where: Base-Base interactions energy: -304.574 where: short stacking energy: -127.432 Base-Backbone interact. energy: -0.138 local terms energy: -133.732984 where: bonds (distance) C4'-P energy: -20.686 bonds (distance) P-C4' energy: -27.669 flat angles C4'-P-C4' energy: -26.766 flat angles P-C4'-P energy: -20.210 tors. eta vs tors. theta energy: -38.402 Dist. restrs. and SS energy: 0.516 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 234 Temperature: 1.100000 Total energy: -398.907620 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -398.907620 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -399.102439 (E_RNA) where: Base-Base interactions energy: -273.423 where: short stacking energy: -134.110 Base-Backbone interact. energy: -1.318 local terms energy: -124.361763 where: bonds (distance) C4'-P energy: -15.084 bonds (distance) P-C4' energy: -27.447 flat angles C4'-P-C4' energy: -30.046 flat angles P-C4'-P energy: -18.269 tors. eta vs tors. theta energy: -33.515 Dist. restrs. and SS energy: 0.195 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 234 Temperature: 1.150000 Total energy: -417.968227 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -417.968227 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -418.401260 (E_RNA) where: Base-Base interactions energy: -282.245 where: short stacking energy: -129.951 Base-Backbone interact. energy: -1.363 local terms energy: -134.793181 where: bonds (distance) C4'-P energy: -27.524 bonds (distance) P-C4' energy: -21.642 flat angles C4'-P-C4' energy: -29.382 flat angles P-C4'-P energy: -23.677 tors. eta vs tors. theta energy: -32.569 Dist. restrs. and SS energy: 0.433 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 234 Temperature: 1.200000 Total energy: -363.428843 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -363.428843 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -363.606211 (E_RNA) where: Base-Base interactions energy: -248.129 where: short stacking energy: -126.592 Base-Backbone interact. energy: -0.235 local terms energy: -115.241783 where: bonds (distance) C4'-P energy: -21.706 bonds (distance) P-C4' energy: -24.658 flat angles C4'-P-C4' energy: -24.061 flat angles P-C4'-P energy: -10.379 tors. eta vs tors. theta energy: -34.437 Dist. restrs. and SS energy: 0.177 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 234 Temperature: 1.250000 Total energy: -384.592444 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -384.592444 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -384.835818 (E_RNA) where: Base-Base interactions energy: -260.789 where: short stacking energy: -122.570 Base-Backbone interact. energy: -0.333 local terms energy: -123.712977 where: bonds (distance) C4'-P energy: -23.857 bonds (distance) P-C4' energy: -25.116 flat angles C4'-P-C4' energy: -23.904 flat angles P-C4'-P energy: -15.664 tors. eta vs tors. theta energy: -35.173 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: 1 ===================================== Write number: 234 Temperature: 1.300000 Total energy: -376.459305 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -376.459305 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -376.658583 (E_RNA) where: Base-Base interactions energy: -251.017 where: short stacking energy: -117.121 Base-Backbone interact. energy: -0.534 local terms energy: -125.107781 where: bonds (distance) C4'-P energy: -22.637 bonds (distance) P-C4' energy: -21.968 flat angles C4'-P-C4' energy: -25.829 flat angles P-C4'-P energy: -18.467 tors. eta vs tors. theta energy: -36.207 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: 9 ===================================== Write number: 234 Temperature: 1.350000 Total energy: -346.255323 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -346.255323 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -347.937848 (E_RNA) where: Base-Base interactions energy: -239.942 where: short stacking energy: -108.651 Base-Backbone interact. energy: -0.853 local terms energy: -107.142703 where: bonds (distance) C4'-P energy: -10.990 bonds (distance) P-C4' energy: -26.941 flat angles C4'-P-C4' energy: -26.622 flat angles P-C4'-P energy: -10.141 tors. eta vs tors. theta energy: -32.449 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: 1, replica: 8 ===================================== Write number: 235 Temperature: 0.900000 Total energy: -484.944353 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.944353 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.996318 (E_RNA) where: Base-Base interactions energy: -328.934 where: short stacking energy: -145.520 Base-Backbone interact. energy: -0.699 local terms energy: -155.363910 where: bonds (distance) C4'-P energy: -26.967 bonds (distance) P-C4' energy: -28.457 flat angles C4'-P-C4' energy: -32.387 flat angles P-C4'-P energy: -24.957 tors. eta vs tors. theta energy: -42.595 Dist. restrs. and SS energy: 0.052 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 235 Temperature: 0.950000 Total energy: -464.874312 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -464.874312 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -465.028305 (E_RNA) where: Base-Base interactions energy: -321.872 where: short stacking energy: -137.659 Base-Backbone interact. energy: 2.965 local terms energy: -146.121536 where: bonds (distance) C4'-P energy: -25.918 bonds (distance) P-C4' energy: -32.698 flat angles C4'-P-C4' energy: -27.536 flat angles P-C4'-P energy: -19.938 tors. eta vs tors. theta energy: -40.032 Dist. restrs. and SS energy: 0.154 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 235 Temperature: 1.000000 Total energy: -457.636066 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -457.636066 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -457.664015 (E_RNA) where: Base-Base interactions energy: -309.222 where: short stacking energy: -142.423 Base-Backbone interact. energy: -0.687 local terms energy: -147.754241 where: bonds (distance) C4'-P energy: -25.325 bonds (distance) P-C4' energy: -28.420 flat angles C4'-P-C4' energy: -29.875 flat angles P-C4'-P energy: -21.406 tors. eta vs tors. theta energy: -42.727 Dist. restrs. and SS energy: 0.028 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 235 Temperature: 1.050000 Total energy: -454.302292 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -454.302292 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -454.528203 (E_RNA) where: Base-Base interactions energy: -308.347 where: short stacking energy: -137.601 Base-Backbone interact. energy: -0.330 local terms energy: -145.850985 where: bonds (distance) C4'-P energy: -28.441 bonds (distance) P-C4' energy: -23.148 flat angles C4'-P-C4' energy: -27.502 flat angles P-C4'-P energy: -26.372 tors. eta vs tors. theta energy: -40.389 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: 5 ===================================== Write number: 235 Temperature: 1.100000 Total energy: -419.569147 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -419.569147 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -419.576408 (E_RNA) where: Base-Base interactions energy: -285.366 where: short stacking energy: -129.657 Base-Backbone interact. energy: -0.001 local terms energy: -134.208840 where: bonds (distance) C4'-P energy: -20.586 bonds (distance) P-C4' energy: -29.925 flat angles C4'-P-C4' energy: -30.016 flat angles P-C4'-P energy: -16.744 tors. eta vs tors. theta energy: -36.937 Dist. restrs. and SS energy: 0.007 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 235 Temperature: 1.150000 Total energy: -422.852148 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -422.852148 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -422.869434 (E_RNA) where: Base-Base interactions energy: -290.857 where: short stacking energy: -137.562 Base-Backbone interact. energy: -0.556 local terms energy: -131.456674 where: bonds (distance) C4'-P energy: -26.279 bonds (distance) P-C4' energy: -23.399 flat angles C4'-P-C4' energy: -25.828 flat angles P-C4'-P energy: -14.803 tors. eta vs tors. theta energy: -41.149 Dist. restrs. and SS energy: 0.017 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 235 Temperature: 1.200000 Total energy: -383.768779 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -383.768779 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -385.138976 (E_RNA) where: Base-Base interactions energy: -257.644 where: short stacking energy: -126.898 Base-Backbone interact. energy: -0.011 local terms energy: -127.484392 where: bonds (distance) C4'-P energy: -26.407 bonds (distance) P-C4' energy: -25.626 flat angles C4'-P-C4' energy: -30.182 flat angles P-C4'-P energy: -10.149 tors. eta vs tors. theta energy: -35.121 Dist. restrs. and SS energy: 1.370 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 235 Temperature: 1.250000 Total energy: -383.383549 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -383.383549 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -383.552531 (E_RNA) where: Base-Base interactions energy: -254.466 where: short stacking energy: -109.097 Base-Backbone interact. energy: -0.299 local terms energy: -128.787984 where: bonds (distance) C4'-P energy: -28.805 bonds (distance) P-C4' energy: -24.657 flat angles C4'-P-C4' energy: -27.284 flat angles P-C4'-P energy: -19.279 tors. eta vs tors. theta energy: -28.762 Dist. restrs. and SS energy: 0.169 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 235 Temperature: 1.300000 Total energy: -387.063977 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -387.063977 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -387.790336 (E_RNA) where: Base-Base interactions energy: -264.813 where: short stacking energy: -112.559 Base-Backbone interact. energy: 0.007 local terms energy: -122.984239 where: bonds (distance) C4'-P energy: -19.299 bonds (distance) P-C4' energy: -22.805 flat angles C4'-P-C4' energy: -24.966 flat angles P-C4'-P energy: -17.593 tors. eta vs tors. theta energy: -38.320 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: 9 ===================================== Write number: 235 Temperature: 1.350000 Total energy: -355.741859 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -355.741859 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -355.930146 (E_RNA) where: Base-Base interactions energy: -250.370 where: short stacking energy: -106.843 Base-Backbone interact. energy: -0.558 local terms energy: -105.002030 where: bonds (distance) C4'-P energy: -12.004 bonds (distance) P-C4' energy: -26.148 flat angles C4'-P-C4' energy: -27.319 flat angles P-C4'-P energy: -13.635 tors. eta vs tors. theta energy: -25.896 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: 1, replica: 2 ===================================== Write number: 236 Temperature: 0.900000 Total energy: -480.603871 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.603871 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.806807 (E_RNA) where: Base-Base interactions energy: -338.853 where: short stacking energy: -143.861 Base-Backbone interact. energy: -1.274 local terms energy: -140.679362 where: bonds (distance) C4'-P energy: -25.679 bonds (distance) P-C4' energy: -20.395 flat angles C4'-P-C4' energy: -31.611 flat angles P-C4'-P energy: -22.763 tors. eta vs tors. theta energy: -40.231 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: 8 ===================================== Write number: 236 Temperature: 0.950000 Total energy: -467.413038 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -467.413038 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -467.468064 (E_RNA) where: Base-Base interactions energy: -326.116 where: short stacking energy: -140.505 Base-Backbone interact. energy: -0.184 local terms energy: -141.167974 where: bonds (distance) C4'-P energy: -25.660 bonds (distance) P-C4' energy: -24.192 flat angles C4'-P-C4' energy: -28.581 flat angles P-C4'-P energy: -21.898 tors. eta vs tors. theta energy: -40.837 Dist. restrs. and SS energy: 0.055 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 236 Temperature: 1.000000 Total energy: -461.575223 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -461.575223 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -461.696821 (E_RNA) where: Base-Base interactions energy: -321.197 where: short stacking energy: -140.785 Base-Backbone interact. energy: -0.267 local terms energy: -140.233206 where: bonds (distance) C4'-P energy: -28.233 bonds (distance) P-C4' energy: -28.258 flat angles C4'-P-C4' energy: -29.323 flat angles P-C4'-P energy: -16.411 tors. eta vs tors. theta energy: -38.009 Dist. restrs. and SS energy: 0.122 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 236 Temperature: 1.050000 Total energy: -439.263415 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -439.263415 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -440.152533 (E_RNA) where: Base-Base interactions energy: -297.577 where: short stacking energy: -129.171 Base-Backbone interact. energy: -0.489 local terms energy: -142.086744 where: bonds (distance) C4'-P energy: -22.912 bonds (distance) P-C4' energy: -32.793 flat angles C4'-P-C4' energy: -24.632 flat angles P-C4'-P energy: -20.695 tors. eta vs tors. theta energy: -41.054 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: 5, replica: 3 ===================================== Write number: 236 Temperature: 1.100000 Total energy: -431.772412 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -431.772412 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -432.473230 (E_RNA) where: Base-Base interactions energy: -304.294 where: short stacking energy: -143.172 Base-Backbone interact. energy: -0.391 local terms energy: -127.788079 where: bonds (distance) C4'-P energy: -21.824 bonds (distance) P-C4' energy: -23.884 flat angles C4'-P-C4' energy: -24.730 flat angles P-C4'-P energy: -16.433 tors. eta vs tors. theta energy: -40.917 Dist. restrs. and SS energy: 0.701 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 236 Temperature: 1.150000 Total energy: -395.446053 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -395.446053 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -395.457985 (E_RNA) where: Base-Base interactions energy: -267.559 where: short stacking energy: -119.855 Base-Backbone interact. energy: -0.456 local terms energy: -127.442767 where: bonds (distance) C4'-P energy: -26.282 bonds (distance) P-C4' energy: -20.460 flat angles C4'-P-C4' energy: -27.410 flat angles P-C4'-P energy: -18.035 tors. eta vs tors. theta energy: -35.256 Dist. restrs. and SS energy: 0.012 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 236 Temperature: 1.200000 Total energy: -387.967537 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -387.967537 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -388.572911 (E_RNA) where: Base-Base interactions energy: -266.437 where: short stacking energy: -122.488 Base-Backbone interact. energy: -0.269 local terms energy: -121.867297 where: bonds (distance) C4'-P energy: -18.699 bonds (distance) P-C4' energy: -22.318 flat angles C4'-P-C4' energy: -27.872 flat angles P-C4'-P energy: -15.700 tors. eta vs tors. theta energy: -37.278 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: 8, replica: 10 ===================================== Write number: 236 Temperature: 1.250000 Total energy: -369.579258 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -369.579258 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -370.450211 (E_RNA) where: Base-Base interactions energy: -256.979 where: short stacking energy: -110.593 Base-Backbone interact. energy: -0.257 local terms energy: -113.214687 where: bonds (distance) C4'-P energy: -20.262 bonds (distance) P-C4' energy: -22.900 flat angles C4'-P-C4' energy: -27.776 flat angles P-C4'-P energy: -14.426 tors. eta vs tors. theta energy: -27.851 Dist. restrs. and SS energy: 0.871 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 236 Temperature: 1.300000 Total energy: -367.989718 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -367.989718 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -368.034651 (E_RNA) where: Base-Base interactions energy: -245.507 where: short stacking energy: -110.639 Base-Backbone interact. energy: -0.095 local terms energy: -122.432682 where: bonds (distance) C4'-P energy: -22.950 bonds (distance) P-C4' energy: -21.599 flat angles C4'-P-C4' energy: -26.298 flat angles P-C4'-P energy: -17.001 tors. eta vs tors. theta energy: -34.585 Dist. restrs. and SS energy: 0.045 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 236 Temperature: 1.350000 Total energy: -356.981064 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -356.981064 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -356.982475 (E_RNA) where: Base-Base interactions energy: -259.130 where: short stacking energy: -107.822 Base-Backbone interact. energy: -1.007 local terms energy: -96.846220 where: bonds (distance) C4'-P energy: -26.039 bonds (distance) P-C4' energy: -16.597 flat angles C4'-P-C4' energy: -15.666 flat angles P-C4'-P energy: -7.846 tors. eta vs tors. theta energy: -30.698 Dist. restrs. and SS energy: 0.001 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 237 Temperature: 0.900000 Total energy: -481.914734 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.914734 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.028056 (E_RNA) where: Base-Base interactions energy: -334.543 where: short stacking energy: -147.150 Base-Backbone interact. energy: 0.162 local terms energy: -147.646525 where: bonds (distance) C4'-P energy: -29.255 bonds (distance) P-C4' energy: -32.585 flat angles C4'-P-C4' energy: -29.856 flat angles P-C4'-P energy: -20.518 tors. eta vs tors. theta energy: -35.433 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: 4 ===================================== Write number: 237 Temperature: 0.950000 Total energy: -473.945465 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -473.945465 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -474.110894 (E_RNA) where: Base-Base interactions energy: -328.566 where: short stacking energy: -147.676 Base-Backbone interact. energy: -0.259 local terms energy: -145.285452 where: bonds (distance) C4'-P energy: -28.150 bonds (distance) P-C4' energy: -26.485 flat angles C4'-P-C4' energy: -29.068 flat angles P-C4'-P energy: -23.139 tors. eta vs tors. theta energy: -38.442 Dist. restrs. and SS energy: 0.165 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 237 Temperature: 1.000000 Total energy: -454.019955 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -454.019955 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -454.415262 (E_RNA) where: Base-Base interactions energy: -309.071 where: short stacking energy: -135.265 Base-Backbone interact. energy: -0.389 local terms energy: -144.955266 where: bonds (distance) C4'-P energy: -26.912 bonds (distance) P-C4' energy: -25.894 flat angles C4'-P-C4' energy: -28.901 flat angles P-C4'-P energy: -23.542 tors. eta vs tors. theta energy: -39.705 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: 3 ===================================== Write number: 237 Temperature: 1.050000 Total energy: -450.411858 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -450.411858 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -450.846265 (E_RNA) where: Base-Base interactions energy: -303.182 where: short stacking energy: -144.404 Base-Backbone interact. energy: -0.301 local terms energy: -147.363830 where: bonds (distance) C4'-P energy: -25.389 bonds (distance) P-C4' energy: -26.976 flat angles C4'-P-C4' energy: -28.809 flat angles P-C4'-P energy: -20.720 tors. eta vs tors. theta energy: -45.470 Dist. restrs. and SS energy: 0.434 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 237 Temperature: 1.100000 Total energy: -440.906229 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -440.906229 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -441.453069 (E_RNA) where: Base-Base interactions energy: -310.620 where: short stacking energy: -143.330 Base-Backbone interact. energy: -0.842 local terms energy: -129.990688 where: bonds (distance) C4'-P energy: -20.236 bonds (distance) P-C4' energy: -24.842 flat angles C4'-P-C4' energy: -28.512 flat angles P-C4'-P energy: -18.370 tors. eta vs tors. theta energy: -38.032 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: 5 ===================================== Write number: 237 Temperature: 1.150000 Total energy: -427.584220 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -427.584220 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -428.013775 (E_RNA) where: Base-Base interactions energy: -290.591 where: short stacking energy: -134.154 Base-Backbone interact. energy: -0.297 local terms energy: -137.126529 where: bonds (distance) C4'-P energy: -26.129 bonds (distance) P-C4' energy: -22.925 flat angles C4'-P-C4' energy: -27.073 flat angles P-C4'-P energy: -20.798 tors. eta vs tors. theta energy: -40.201 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: 1 ===================================== Write number: 237 Temperature: 1.200000 Total energy: -376.824356 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -376.824356 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -377.280140 (E_RNA) where: Base-Base interactions energy: -249.717 where: short stacking energy: -114.079 Base-Backbone interact. energy: -0.053 local terms energy: -127.510141 where: bonds (distance) C4'-P energy: -26.009 bonds (distance) P-C4' energy: -27.700 flat angles C4'-P-C4' energy: -23.550 flat angles P-C4'-P energy: -20.534 tors. eta vs tors. theta energy: -29.717 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: 8, replica: 7 ===================================== Write number: 237 Temperature: 1.250000 Total energy: -376.912303 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -376.912303 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -377.112671 (E_RNA) where: Base-Base interactions energy: -251.248 where: short stacking energy: -115.093 Base-Backbone interact. energy: 0.452 local terms energy: -126.316219 where: bonds (distance) C4'-P energy: -27.006 bonds (distance) P-C4' energy: -17.776 flat angles C4'-P-C4' energy: -27.744 flat angles P-C4'-P energy: -19.481 tors. eta vs tors. theta energy: -34.309 Dist. restrs. and SS energy: 0.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 237 Temperature: 1.300000 Total energy: -350.816160 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -350.816160 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -351.098495 (E_RNA) where: Base-Base interactions energy: -234.802 where: short stacking energy: -110.698 Base-Backbone interact. energy: -0.148 local terms energy: -116.148514 where: bonds (distance) C4'-P energy: -22.389 bonds (distance) P-C4' energy: -26.093 flat angles C4'-P-C4' energy: -15.825 flat angles P-C4'-P energy: -21.054 tors. eta vs tors. theta energy: -30.787 Dist. restrs. and SS energy: 0.282 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 237 Temperature: 1.350000 Total energy: -345.696033 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -345.696033 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -346.167159 (E_RNA) where: Base-Base interactions energy: -232.790 where: short stacking energy: -119.278 Base-Backbone interact. energy: -0.755 local terms energy: -112.622033 where: bonds (distance) C4'-P energy: -21.804 bonds (distance) P-C4' energy: -19.709 flat angles C4'-P-C4' energy: -25.134 flat angles P-C4'-P energy: -15.467 tors. eta vs tors. theta energy: -30.509 Dist. restrs. and SS energy: 0.471 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 238 Temperature: 0.900000 Total energy: -479.164149 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -479.164149 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.165658 (E_RNA) where: Base-Base interactions energy: -333.227 where: short stacking energy: -148.129 Base-Backbone interact. energy: -1.036 local terms energy: -144.903171 where: bonds (distance) C4'-P energy: -28.965 bonds (distance) P-C4' energy: -27.340 flat angles C4'-P-C4' energy: -29.168 flat angles P-C4'-P energy: -19.353 tors. eta vs tors. theta energy: -40.077 Dist. restrs. and SS energy: 0.002 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 238 Temperature: 0.950000 Total energy: -466.695598 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -466.695598 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -466.843159 (E_RNA) where: Base-Base interactions energy: -320.072 where: short stacking energy: -141.423 Base-Backbone interact. energy: -0.223 local terms energy: -146.548025 where: bonds (distance) C4'-P energy: -28.970 bonds (distance) P-C4' energy: -30.960 flat angles C4'-P-C4' energy: -25.150 flat angles P-C4'-P energy: -22.101 tors. eta vs tors. theta energy: -39.366 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: 3 ===================================== Write number: 238 Temperature: 1.000000 Total energy: -455.872249 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -455.872249 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -456.017432 (E_RNA) where: Base-Base interactions energy: -306.665 where: short stacking energy: -151.559 Base-Backbone interact. energy: -0.515 local terms energy: -148.837547 where: bonds (distance) C4'-P energy: -21.196 bonds (distance) P-C4' energy: -27.778 flat angles C4'-P-C4' energy: -32.288 flat angles P-C4'-P energy: -22.395 tors. eta vs tors. theta energy: -45.180 Dist. restrs. and SS energy: 0.145 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 238 Temperature: 1.050000 Total energy: -441.704857 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -441.704857 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -442.054197 (E_RNA) where: Base-Base interactions energy: -290.605 where: short stacking energy: -139.126 Base-Backbone interact. energy: -0.042 local terms energy: -151.407025 where: bonds (distance) C4'-P energy: -21.053 bonds (distance) P-C4' energy: -30.866 flat angles C4'-P-C4' energy: -32.901 flat angles P-C4'-P energy: -23.827 tors. eta vs tors. theta energy: -42.760 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: 5 ===================================== Write number: 238 Temperature: 1.100000 Total energy: -429.039666 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -429.039666 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -429.425277 (E_RNA) where: Base-Base interactions energy: -286.017 where: short stacking energy: -136.399 Base-Backbone interact. energy: -0.769 local terms energy: -142.639257 where: bonds (distance) C4'-P energy: -23.687 bonds (distance) P-C4' energy: -28.640 flat angles C4'-P-C4' energy: -26.800 flat angles P-C4'-P energy: -23.016 tors. eta vs tors. theta energy: -40.496 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: 6, replica: 6 ===================================== Write number: 238 Temperature: 1.150000 Total energy: -420.847467 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -420.847467 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -421.031310 (E_RNA) where: Base-Base interactions energy: -284.520 where: short stacking energy: -125.860 Base-Backbone interact. energy: -1.977 local terms energy: -134.534435 where: bonds (distance) C4'-P energy: -22.115 bonds (distance) P-C4' energy: -25.931 flat angles C4'-P-C4' energy: -30.462 flat angles P-C4'-P energy: -19.156 tors. eta vs tors. theta energy: -36.871 Dist. restrs. and SS energy: 0.184 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 238 Temperature: 1.200000 Total energy: -368.258602 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -368.258602 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -368.766252 (E_RNA) where: Base-Base interactions energy: -239.153 where: short stacking energy: -110.330 Base-Backbone interact. energy: -0.456 local terms energy: -129.157118 where: bonds (distance) C4'-P energy: -20.209 bonds (distance) P-C4' energy: -26.122 flat angles C4'-P-C4' energy: -28.799 flat angles P-C4'-P energy: -18.176 tors. eta vs tors. theta energy: -35.850 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: 1 ===================================== Write number: 238 Temperature: 1.250000 Total energy: -384.920085 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -384.920085 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -385.415569 (E_RNA) where: Base-Base interactions energy: -263.296 where: short stacking energy: -117.545 Base-Backbone interact. energy: -0.348 local terms energy: -121.772181 where: bonds (distance) C4'-P energy: -24.376 bonds (distance) P-C4' energy: -23.968 flat angles C4'-P-C4' energy: -26.056 flat angles P-C4'-P energy: -12.752 tors. eta vs tors. theta energy: -34.620 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: 10 ===================================== Write number: 238 Temperature: 1.300000 Total energy: -374.773001 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -374.773001 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -377.585208 (E_RNA) where: Base-Base interactions energy: -266.294 where: short stacking energy: -126.290 Base-Backbone interact. energy: -0.663 local terms energy: -110.627677 where: bonds (distance) C4'-P energy: -12.563 bonds (distance) P-C4' energy: -28.494 flat angles C4'-P-C4' energy: -26.399 flat angles P-C4'-P energy: -6.717 tors. eta vs tors. theta energy: -36.454 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: 10, replica: 9 ===================================== Write number: 238 Temperature: 1.350000 Total energy: -359.501386 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -359.501386 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -359.901749 (E_RNA) where: Base-Base interactions energy: -257.667 where: short stacking energy: -117.365 Base-Backbone interact. energy: -0.962 local terms energy: -101.272322 where: bonds (distance) C4'-P energy: -13.172 bonds (distance) P-C4' energy: -19.821 flat angles C4'-P-C4' energy: -30.607 flat angles P-C4'-P energy: -4.788 tors. eta vs tors. theta energy: -32.885 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: 1, replica: 2 ===================================== Write number: 239 Temperature: 0.900000 Total energy: -477.585985 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.585985 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.597230 (E_RNA) where: Base-Base interactions energy: -335.277 where: short stacking energy: -140.766 Base-Backbone interact. energy: -0.554 local terms energy: -141.766306 where: bonds (distance) C4'-P energy: -25.124 bonds (distance) P-C4' energy: -29.913 flat angles C4'-P-C4' energy: -29.279 flat angles P-C4'-P energy: -19.227 tors. eta vs tors. theta energy: -38.223 Dist. restrs. and SS energy: 0.011 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 239 Temperature: 0.950000 Total energy: -460.095669 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -460.095669 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -460.133039 (E_RNA) where: Base-Base interactions energy: -313.882 where: short stacking energy: -151.262 Base-Backbone interact. energy: 0.178 local terms energy: -146.429000 where: bonds (distance) C4'-P energy: -23.528 bonds (distance) P-C4' energy: -23.837 flat angles C4'-P-C4' energy: -33.938 flat angles P-C4'-P energy: -19.911 tors. eta vs tors. theta energy: -45.215 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: 4 ===================================== Write number: 239 Temperature: 1.000000 Total energy: -454.515136 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -454.515136 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -454.855837 (E_RNA) where: Base-Base interactions energy: -316.450 where: short stacking energy: -130.316 Base-Backbone interact. energy: 0.847 local terms energy: -139.253546 where: bonds (distance) C4'-P energy: -26.266 bonds (distance) P-C4' energy: -25.359 flat angles C4'-P-C4' energy: -28.115 flat angles P-C4'-P energy: -21.868 tors. eta vs tors. theta energy: -37.646 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: 4, replica: 5 ===================================== Write number: 239 Temperature: 1.050000 Total energy: -434.567698 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -434.567698 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -434.846045 (E_RNA) where: Base-Base interactions energy: -301.657 where: short stacking energy: -126.185 Base-Backbone interact. energy: 0.681 local terms energy: -133.869847 where: bonds (distance) C4'-P energy: -29.668 bonds (distance) P-C4' energy: -22.602 flat angles C4'-P-C4' energy: -24.582 flat angles P-C4'-P energy: -22.301 tors. eta vs tors. theta energy: -34.717 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: 5, replica: 8 ===================================== Write number: 239 Temperature: 1.100000 Total energy: -440.963530 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -440.963530 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -441.797105 (E_RNA) where: Base-Base interactions energy: -296.947 where: short stacking energy: -143.892 Base-Backbone interact. energy: -0.318 local terms energy: -144.531846 where: bonds (distance) C4'-P energy: -22.734 bonds (distance) P-C4' energy: -28.595 flat angles C4'-P-C4' energy: -31.625 flat angles P-C4'-P energy: -16.432 tors. eta vs tors. theta energy: -45.146 Dist. restrs. and SS energy: 0.834 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 239 Temperature: 1.150000 Total energy: -431.882405 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -431.882405 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -432.961621 (E_RNA) where: Base-Base interactions energy: -302.530 where: short stacking energy: -127.337 Base-Backbone interact. energy: -0.054 local terms energy: -130.377474 where: bonds (distance) C4'-P energy: -28.378 bonds (distance) P-C4' energy: -21.192 flat angles C4'-P-C4' energy: -28.852 flat angles P-C4'-P energy: -13.609 tors. eta vs tors. theta energy: -38.346 Dist. restrs. and SS energy: 1.079 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 239 Temperature: 1.200000 Total energy: -407.149569 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -407.149569 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -407.444271 (E_RNA) where: Base-Base interactions energy: -272.380 where: short stacking energy: -117.922 Base-Backbone interact. energy: -0.003 local terms energy: -135.061010 where: bonds (distance) C4'-P energy: -25.725 bonds (distance) P-C4' energy: -26.138 flat angles C4'-P-C4' energy: -25.709 flat angles P-C4'-P energy: -21.301 tors. eta vs tors. theta energy: -36.188 Dist. restrs. and SS energy: 0.295 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 239 Temperature: 1.250000 Total energy: -383.511413 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -383.511413 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -384.004186 (E_RNA) where: Base-Base interactions energy: -267.680 where: short stacking energy: -113.761 Base-Backbone interact. energy: -0.919 local terms energy: -115.405426 where: bonds (distance) C4'-P energy: -15.026 bonds (distance) P-C4' energy: -22.800 flat angles C4'-P-C4' energy: -30.139 flat angles P-C4'-P energy: -17.899 tors. eta vs tors. theta energy: -29.541 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: 9, replica: 10 ===================================== Write number: 239 Temperature: 1.300000 Total energy: -372.852126 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -372.852126 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -375.216643 (E_RNA) where: Base-Base interactions energy: -240.269 where: short stacking energy: -107.990 Base-Backbone interact. energy: -0.270 local terms energy: -134.677060 where: bonds (distance) C4'-P energy: -24.861 bonds (distance) P-C4' energy: -24.959 flat angles C4'-P-C4' energy: -30.453 flat angles P-C4'-P energy: -19.561 tors. eta vs tors. theta energy: -34.842 Dist. restrs. and SS energy: 2.365 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 239 Temperature: 1.350000 Total energy: -347.019691 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -347.019691 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -348.101386 (E_RNA) where: Base-Base interactions energy: -227.802 where: short stacking energy: -101.889 Base-Backbone interact. energy: 0.327 local terms energy: -120.626171 where: bonds (distance) C4'-P energy: -25.824 bonds (distance) P-C4' energy: -29.624 flat angles C4'-P-C4' energy: -18.416 flat angles P-C4'-P energy: -16.897 tors. eta vs tors. theta energy: -29.865 Dist. restrs. and SS energy: 1.082 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 240 Temperature: 0.900000 Total energy: -468.987072 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -468.987072 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -469.203326 (E_RNA) where: Base-Base interactions energy: -310.358 where: short stacking energy: -144.565 Base-Backbone interact. energy: -0.004 local terms energy: -158.841047 where: bonds (distance) C4'-P energy: -25.575 bonds (distance) P-C4' energy: -29.385 flat angles C4'-P-C4' energy: -32.866 flat angles P-C4'-P energy: -25.492 tors. eta vs tors. theta energy: -45.523 Dist. restrs. and SS energy: 0.216 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 240 Temperature: 0.950000 Total energy: -469.301710 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -469.301710 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -469.337372 (E_RNA) where: Base-Base interactions energy: -331.957 where: short stacking energy: -142.478 Base-Backbone interact. energy: -0.258 local terms energy: -137.121893 where: bonds (distance) C4'-P energy: -24.598 bonds (distance) P-C4' energy: -19.695 flat angles C4'-P-C4' energy: -31.097 flat angles P-C4'-P energy: -22.170 tors. eta vs tors. theta energy: -39.561 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: 4 ===================================== Write number: 240 Temperature: 1.000000 Total energy: -462.103871 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -462.103871 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -462.439739 (E_RNA) where: Base-Base interactions energy: -328.153 where: short stacking energy: -144.596 Base-Backbone interact. energy: 0.109 local terms energy: -134.395719 where: bonds (distance) C4'-P energy: -21.861 bonds (distance) P-C4' energy: -26.236 flat angles C4'-P-C4' energy: -26.534 flat angles P-C4'-P energy: -19.214 tors. eta vs tors. theta energy: -40.551 Dist. restrs. and SS energy: 0.336 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 240 Temperature: 1.050000 Total energy: -437.581343 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -437.581343 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -439.926096 (E_RNA) where: Base-Base interactions energy: -302.092 where: short stacking energy: -147.486 Base-Backbone interact. energy: -0.490 local terms energy: -137.344551 where: bonds (distance) C4'-P energy: -26.271 bonds (distance) P-C4' energy: -15.055 flat angles C4'-P-C4' energy: -30.897 flat angles P-C4'-P energy: -23.987 tors. eta vs tors. theta energy: -41.135 Dist. restrs. and SS energy: 2.345 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 240 Temperature: 1.100000 Total energy: -433.279557 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -433.279557 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -433.778437 (E_RNA) where: Base-Base interactions energy: -300.206 where: short stacking energy: -131.621 Base-Backbone interact. energy: -0.572 local terms energy: -132.999987 where: bonds (distance) C4'-P energy: -24.566 bonds (distance) P-C4' energy: -28.067 flat angles C4'-P-C4' energy: -30.099 flat angles P-C4'-P energy: -12.759 tors. eta vs tors. theta energy: -37.510 Dist. restrs. and SS energy: 0.499 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 240 Temperature: 1.150000 Total energy: -413.594742 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -413.594742 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -414.042641 (E_RNA) where: Base-Base interactions energy: -287.075 where: short stacking energy: -136.750 Base-Backbone interact. energy: -0.615 local terms energy: -126.352656 where: bonds (distance) C4'-P energy: -19.244 bonds (distance) P-C4' energy: -16.805 flat angles C4'-P-C4' energy: -33.208 flat angles P-C4'-P energy: -17.875 tors. eta vs tors. theta energy: -39.222 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: 7, replica: 1 ===================================== Write number: 240 Temperature: 1.200000 Total energy: -387.722330 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -387.722330 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -388.445769 (E_RNA) where: Base-Base interactions energy: -263.064 where: short stacking energy: -126.710 Base-Backbone interact. energy: 1.686 local terms energy: -127.068509 where: bonds (distance) C4'-P energy: -24.260 bonds (distance) P-C4' energy: -25.948 flat angles C4'-P-C4' energy: -28.921 flat angles P-C4'-P energy: -12.160 tors. eta vs tors. theta energy: -35.780 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: 8, replica: 7 ===================================== Write number: 240 Temperature: 1.250000 Total energy: -371.937578 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -371.937578 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -372.519912 (E_RNA) where: Base-Base interactions energy: -249.526 where: short stacking energy: -122.074 Base-Backbone interact. energy: -0.082 local terms energy: -122.911484 where: bonds (distance) C4'-P energy: -23.156 bonds (distance) P-C4' energy: -18.221 flat angles C4'-P-C4' energy: -25.857 flat angles P-C4'-P energy: -17.435 tors. eta vs tors. theta energy: -38.242 Dist. restrs. and SS energy: 0.582 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 240 Temperature: 1.300000 Total energy: -337.294568 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -337.294568 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -337.946649 (E_RNA) where: Base-Base interactions energy: -215.221 where: short stacking energy: -93.324 Base-Backbone interact. energy: -0.154 local terms energy: -122.572003 where: bonds (distance) C4'-P energy: -25.394 bonds (distance) P-C4' energy: -25.800 flat angles C4'-P-C4' energy: -23.099 flat angles P-C4'-P energy: -21.829 tors. eta vs tors. theta energy: -26.450 Dist. restrs. and SS energy: 0.652 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 240 Temperature: 1.350000 Total energy: -374.262909 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -374.262909 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -374.918696 (E_RNA) where: Base-Base interactions energy: -258.679 where: short stacking energy: -126.807 Base-Backbone interact. energy: -0.298 local terms energy: -115.941339 where: bonds (distance) C4'-P energy: -19.167 bonds (distance) P-C4' energy: -25.874 flat angles C4'-P-C4' energy: -24.355 flat angles P-C4'-P energy: -12.083 tors. eta vs tors. theta energy: -34.463 Dist. restrs. and SS energy: 0.656 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 241 Temperature: 0.900000 Total energy: -467.330379 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -467.330379 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -467.448421 (E_RNA) where: Base-Base interactions energy: -309.538 where: short stacking energy: -142.429 Base-Backbone interact. energy: -0.029 local terms energy: -157.881566 where: bonds (distance) C4'-P energy: -27.893 bonds (distance) P-C4' energy: -26.970 flat angles C4'-P-C4' energy: -32.656 flat angles P-C4'-P energy: -24.305 tors. eta vs tors. theta energy: -46.057 Dist. restrs. and SS energy: 0.118 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 241 Temperature: 0.950000 Total energy: -464.655722 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -464.655722 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -464.716034 (E_RNA) where: Base-Base interactions energy: -326.919 where: short stacking energy: -144.214 Base-Backbone interact. energy: -0.150 local terms energy: -137.646861 where: bonds (distance) C4'-P energy: -24.520 bonds (distance) P-C4' energy: -21.574 flat angles C4'-P-C4' energy: -28.566 flat angles P-C4'-P energy: -22.701 tors. eta vs tors. theta energy: -40.285 Dist. restrs. and SS energy: 0.060 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 241 Temperature: 1.000000 Total energy: -466.642427 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -466.642427 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -466.642427 (E_RNA) where: Base-Base interactions energy: -320.524 where: short stacking energy: -141.706 Base-Backbone interact. energy: 0.432 local terms energy: -146.550913 where: bonds (distance) C4'-P energy: -25.855 bonds (distance) P-C4' energy: -26.725 flat angles C4'-P-C4' energy: -31.298 flat angles P-C4'-P energy: -20.416 tors. eta vs tors. theta energy: -42.256 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 241 Temperature: 1.050000 Total energy: -457.996576 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -457.996576 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -459.793379 (E_RNA) where: Base-Base interactions energy: -312.911 where: short stacking energy: -147.003 Base-Backbone interact. energy: -0.296 local terms energy: -146.586757 where: bonds (distance) C4'-P energy: -25.211 bonds (distance) P-C4' energy: -26.533 flat angles C4'-P-C4' energy: -27.746 flat angles P-C4'-P energy: -20.829 tors. eta vs tors. theta energy: -46.268 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: 5, replica: 5 ===================================== Write number: 241 Temperature: 1.100000 Total energy: -442.239764 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -442.239764 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -444.342706 (E_RNA) where: Base-Base interactions energy: -297.928 where: short stacking energy: -136.861 Base-Backbone interact. energy: -0.081 local terms energy: -146.333459 where: bonds (distance) C4'-P energy: -25.924 bonds (distance) P-C4' energy: -28.752 flat angles C4'-P-C4' energy: -29.388 flat angles P-C4'-P energy: -19.260 tors. eta vs tors. theta energy: -43.009 Dist. restrs. and SS energy: 2.103 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 241 Temperature: 1.150000 Total energy: -396.842957 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -396.842957 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -397.034733 (E_RNA) where: Base-Base interactions energy: -270.527 where: short stacking energy: -129.030 Base-Backbone interact. energy: -0.235 local terms energy: -126.273270 where: bonds (distance) C4'-P energy: -23.769 bonds (distance) P-C4' energy: -23.482 flat angles C4'-P-C4' energy: -21.798 flat angles P-C4'-P energy: -19.151 tors. eta vs tors. theta energy: -38.073 Dist. restrs. and SS energy: 0.192 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 241 Temperature: 1.200000 Total energy: -419.897984 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -419.897984 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -421.001332 (E_RNA) where: Base-Base interactions energy: -279.097 where: short stacking energy: -121.068 Base-Backbone interact. energy: -0.067 local terms energy: -141.837760 where: bonds (distance) C4'-P energy: -28.394 bonds (distance) P-C4' energy: -18.913 flat angles C4'-P-C4' energy: -31.508 flat angles P-C4'-P energy: -22.524 tors. eta vs tors. theta energy: -40.498 Dist. restrs. and SS energy: 1.103 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 241 Temperature: 1.250000 Total energy: -368.161666 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -368.161666 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -368.476437 (E_RNA) where: Base-Base interactions energy: -258.793 where: short stacking energy: -121.728 Base-Backbone interact. energy: -0.462 local terms energy: -109.221244 where: bonds (distance) C4'-P energy: -15.398 bonds (distance) P-C4' energy: -26.495 flat angles C4'-P-C4' energy: -25.409 flat angles P-C4'-P energy: -9.174 tors. eta vs tors. theta energy: -32.745 Dist. restrs. and SS energy: 0.315 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 241 Temperature: 1.300000 Total energy: -351.938207 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -351.938207 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -351.964327 (E_RNA) where: Base-Base interactions energy: -244.521 where: short stacking energy: -112.653 Base-Backbone interact. energy: 0.224 local terms energy: -107.667138 where: bonds (distance) C4'-P energy: -18.533 bonds (distance) P-C4' energy: -27.401 flat angles C4'-P-C4' energy: -17.726 flat angles P-C4'-P energy: -14.306 tors. eta vs tors. theta energy: -29.701 Dist. restrs. and SS energy: 0.026 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 241 Temperature: 1.350000 Total energy: -343.627093 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -343.627093 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -344.100970 (E_RNA) where: Base-Base interactions energy: -224.089 where: short stacking energy: -107.816 Base-Backbone interact. energy: -0.705 local terms energy: -119.306676 where: bonds (distance) C4'-P energy: -19.976 bonds (distance) P-C4' energy: -22.924 flat angles C4'-P-C4' energy: -29.423 flat angles P-C4'-P energy: -12.307 tors. eta vs tors. theta energy: -34.677 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: 4 ===================================== Write number: 242 Temperature: 0.900000 Total energy: -466.522869 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -466.522869 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -467.199001 (E_RNA) where: Base-Base interactions energy: -323.656 where: short stacking energy: -136.611 Base-Backbone interact. energy: 0.216 local terms energy: -143.759181 where: bonds (distance) C4'-P energy: -24.237 bonds (distance) P-C4' energy: -29.482 flat angles C4'-P-C4' energy: -30.727 flat angles P-C4'-P energy: -19.554 tors. eta vs tors. theta energy: -39.759 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: 2, replica: 3 ===================================== Write number: 242 Temperature: 0.950000 Total energy: -457.980271 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -457.980271 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -458.107019 (E_RNA) where: Base-Base interactions energy: -303.648 where: short stacking energy: -138.987 Base-Backbone interact. energy: -1.354 local terms energy: -153.104666 where: bonds (distance) C4'-P energy: -30.141 bonds (distance) P-C4' energy: -25.041 flat angles C4'-P-C4' energy: -32.084 flat angles P-C4'-P energy: -23.656 tors. eta vs tors. theta energy: -42.184 Dist. restrs. and SS energy: 0.127 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 242 Temperature: 1.000000 Total energy: -464.032740 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -464.032740 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -466.204169 (E_RNA) where: Base-Base interactions energy: -321.048 where: short stacking energy: -146.802 Base-Backbone interact. energy: -0.465 local terms energy: -144.691205 where: bonds (distance) C4'-P energy: -25.739 bonds (distance) P-C4' energy: -21.723 flat angles C4'-P-C4' energy: -29.661 flat angles P-C4'-P energy: -20.291 tors. eta vs tors. theta energy: -47.278 Dist. restrs. and SS energy: 2.171 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 242 Temperature: 1.050000 Total energy: -454.721928 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -454.721928 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -454.915223 (E_RNA) where: Base-Base interactions energy: -318.297 where: short stacking energy: -132.938 Base-Backbone interact. energy: -0.051 local terms energy: -136.567352 where: bonds (distance) C4'-P energy: -24.617 bonds (distance) P-C4' energy: -27.332 flat angles C4'-P-C4' energy: -27.838 flat angles P-C4'-P energy: -19.573 tors. eta vs tors. theta energy: -37.207 Dist. restrs. and SS energy: 0.193 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 242 Temperature: 1.100000 Total energy: -429.644298 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -429.644298 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -429.779560 (E_RNA) where: Base-Base interactions energy: -289.478 where: short stacking energy: -129.790 Base-Backbone interact. energy: -0.015 local terms energy: -140.286678 where: bonds (distance) C4'-P energy: -26.052 bonds (distance) P-C4' energy: -26.227 flat angles C4'-P-C4' energy: -25.442 flat angles P-C4'-P energy: -20.758 tors. eta vs tors. theta energy: -41.808 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: 1 ===================================== Write number: 242 Temperature: 1.150000 Total energy: -394.271136 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -394.271136 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -395.162066 (E_RNA) where: Base-Base interactions energy: -286.185 where: short stacking energy: -120.544 Base-Backbone interact. energy: -0.107 local terms energy: -108.869837 where: bonds (distance) C4'-P energy: -20.234 bonds (distance) P-C4' energy: -18.599 flat angles C4'-P-C4' energy: -22.640 flat angles P-C4'-P energy: -17.673 tors. eta vs tors. theta energy: -29.724 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: 9 ===================================== Write number: 242 Temperature: 1.200000 Total energy: -382.075525 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -382.075525 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -382.583090 (E_RNA) where: Base-Base interactions energy: -254.052 where: short stacking energy: -123.226 Base-Backbone interact. energy: -0.097 local terms energy: -128.433712 where: bonds (distance) C4'-P energy: -24.969 bonds (distance) P-C4' energy: -26.578 flat angles C4'-P-C4' energy: -26.768 flat angles P-C4'-P energy: -13.556 tors. eta vs tors. theta energy: -36.563 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: 8 ===================================== Write number: 242 Temperature: 1.250000 Total energy: -400.694488 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -400.694488 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -402.796665 (E_RNA) where: Base-Base interactions energy: -265.973 where: short stacking energy: -121.030 Base-Backbone interact. energy: -0.270 local terms energy: -136.553609 where: bonds (distance) C4'-P energy: -24.617 bonds (distance) P-C4' energy: -24.670 flat angles C4'-P-C4' energy: -29.033 flat angles P-C4'-P energy: -18.199 tors. eta vs tors. theta energy: -40.034 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: 9, replica: 10 ===================================== Write number: 242 Temperature: 1.300000 Total energy: -401.545217 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -401.545217 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -402.026369 (E_RNA) where: Base-Base interactions energy: -266.043 where: short stacking energy: -125.882 Base-Backbone interact. energy: -0.002 local terms energy: -135.980760 where: bonds (distance) C4'-P energy: -23.392 bonds (distance) P-C4' energy: -27.198 flat angles C4'-P-C4' energy: -29.294 flat angles P-C4'-P energy: -15.503 tors. eta vs tors. theta energy: -40.593 Dist. restrs. and SS energy: 0.481 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 242 Temperature: 1.350000 Total energy: -347.393567 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -347.393567 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -347.660168 (E_RNA) where: Base-Base interactions energy: -228.305 where: short stacking energy: -103.255 Base-Backbone interact. energy: -0.870 local terms energy: -118.485175 where: bonds (distance) C4'-P energy: -22.551 bonds (distance) P-C4' energy: -31.326 flat angles C4'-P-C4' energy: -24.806 flat angles P-C4'-P energy: -10.395 tors. eta vs tors. theta energy: -29.407 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: 4 ===================================== Write number: 243 Temperature: 0.900000 Total energy: -482.607458 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -482.607458 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.637396 (E_RNA) where: Base-Base interactions energy: -331.946 where: short stacking energy: -147.029 Base-Backbone interact. energy: 0.390 local terms energy: -151.081977 where: bonds (distance) C4'-P energy: -22.898 bonds (distance) P-C4' energy: -28.794 flat angles C4'-P-C4' energy: -32.595 flat angles P-C4'-P energy: -25.159 tors. eta vs tors. theta energy: -41.635 Dist. restrs. and SS energy: 0.030 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 243 Temperature: 0.950000 Total energy: -453.224547 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -453.224547 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -453.428568 (E_RNA) where: Base-Base interactions energy: -316.284 where: short stacking energy: -141.666 Base-Backbone interact. energy: -0.991 local terms energy: -136.153404 where: bonds (distance) C4'-P energy: -21.454 bonds (distance) P-C4' energy: -18.969 flat angles C4'-P-C4' energy: -32.414 flat angles P-C4'-P energy: -21.621 tors. eta vs tors. theta energy: -41.697 Dist. restrs. and SS energy: 0.204 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 243 Temperature: 1.000000 Total energy: -463.302031 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -463.302031 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -463.400593 (E_RNA) where: Base-Base interactions energy: -310.081 where: short stacking energy: -157.631 Base-Backbone interact. energy: -0.754 local terms energy: -152.565909 where: bonds (distance) C4'-P energy: -29.463 bonds (distance) P-C4' energy: -25.904 flat angles C4'-P-C4' energy: -30.014 flat angles P-C4'-P energy: -20.958 tors. eta vs tors. theta energy: -46.228 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: 5 ===================================== Write number: 243 Temperature: 1.050000 Total energy: -441.585305 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -441.585305 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -442.079162 (E_RNA) where: Base-Base interactions energy: -291.539 where: short stacking energy: -141.805 Base-Backbone interact. energy: -0.168 local terms energy: -150.372171 where: bonds (distance) C4'-P energy: -29.555 bonds (distance) P-C4' energy: -23.469 flat angles C4'-P-C4' energy: -28.749 flat angles P-C4'-P energy: -22.722 tors. eta vs tors. theta energy: -45.877 Dist. restrs. and SS energy: 0.494 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 243 Temperature: 1.100000 Total energy: -445.099635 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -445.099635 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -445.132443 (E_RNA) where: Base-Base interactions energy: -318.315 where: short stacking energy: -126.614 Base-Backbone interact. energy: 0.951 local terms energy: -127.768556 where: bonds (distance) C4'-P energy: -27.327 bonds (distance) P-C4' energy: -18.884 flat angles C4'-P-C4' energy: -26.734 flat angles P-C4'-P energy: -23.977 tors. eta vs tors. theta energy: -30.846 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: 1 ===================================== Write number: 243 Temperature: 1.150000 Total energy: -399.529660 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -399.529660 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -401.663537 (E_RNA) where: Base-Base interactions energy: -283.101 where: short stacking energy: -118.562 Base-Backbone interact. energy: -0.056 local terms energy: -118.506418 where: bonds (distance) C4'-P energy: -23.095 bonds (distance) P-C4' energy: -18.668 flat angles C4'-P-C4' energy: -30.180 flat angles P-C4'-P energy: -16.751 tors. eta vs tors. theta energy: -29.813 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: 7, replica: 9 ===================================== Write number: 243 Temperature: 1.200000 Total energy: -382.818640 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -382.818640 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -383.468118 (E_RNA) where: Base-Base interactions energy: -249.984 where: short stacking energy: -121.975 Base-Backbone interact. energy: -1.170 local terms energy: -132.314528 where: bonds (distance) C4'-P energy: -25.786 bonds (distance) P-C4' energy: -29.424 flat angles C4'-P-C4' energy: -27.776 flat angles P-C4'-P energy: -14.597 tors. eta vs tors. theta energy: -34.731 Dist. restrs. and SS energy: 0.649 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 243 Temperature: 1.250000 Total energy: -377.440736 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -377.440736 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -377.612042 (E_RNA) where: Base-Base interactions energy: -256.589 where: short stacking energy: -114.814 Base-Backbone interact. energy: -0.587 local terms energy: -120.436560 where: bonds (distance) C4'-P energy: -24.166 bonds (distance) P-C4' energy: -20.977 flat angles C4'-P-C4' energy: -25.327 flat angles P-C4'-P energy: -21.588 tors. eta vs tors. theta energy: -28.379 Dist. restrs. and SS energy: 0.171 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 243 Temperature: 1.300000 Total energy: -351.693230 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -351.693230 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -352.401519 (E_RNA) where: Base-Base interactions energy: -234.165 where: short stacking energy: -120.482 Base-Backbone interact. energy: -0.809 local terms energy: -117.427419 where: bonds (distance) C4'-P energy: -19.033 bonds (distance) P-C4' energy: -23.675 flat angles C4'-P-C4' energy: -27.816 flat angles P-C4'-P energy: -16.151 tors. eta vs tors. theta energy: -30.752 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: 7 ===================================== Write number: 243 Temperature: 1.350000 Total energy: -346.583435 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -346.583435 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -347.282841 (E_RNA) where: Base-Base interactions energy: -228.748 where: short stacking energy: -103.169 Base-Backbone interact. energy: -0.399 local terms energy: -118.135864 where: bonds (distance) C4'-P energy: -18.854 bonds (distance) P-C4' energy: -24.051 flat angles C4'-P-C4' energy: -29.315 flat angles P-C4'-P energy: -10.975 tors. eta vs tors. theta energy: -34.941 Dist. restrs. and SS energy: 0.699 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 244 Temperature: 0.900000 Total energy: -468.271829 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -468.271829 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -468.334855 (E_RNA) where: Base-Base interactions energy: -315.863 where: short stacking energy: -136.403 Base-Backbone interact. energy: -0.149 local terms energy: -152.322802 where: bonds (distance) C4'-P energy: -31.703 bonds (distance) P-C4' energy: -25.447 flat angles C4'-P-C4' energy: -32.784 flat angles P-C4'-P energy: -23.034 tors. eta vs tors. theta energy: -39.355 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: 6 ===================================== Write number: 244 Temperature: 0.950000 Total energy: -458.783003 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -458.783003 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -459.103806 (E_RNA) where: Base-Base interactions energy: -310.393 where: short stacking energy: -154.074 Base-Backbone interact. energy: -1.212 local terms energy: -147.499502 where: bonds (distance) C4'-P energy: -26.496 bonds (distance) P-C4' energy: -26.669 flat angles C4'-P-C4' energy: -27.659 flat angles P-C4'-P energy: -22.775 tors. eta vs tors. theta energy: -43.900 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: 3, replica: 5 ===================================== Write number: 244 Temperature: 1.000000 Total energy: -444.200753 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -444.200753 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -444.384559 (E_RNA) where: Base-Base interactions energy: -308.322 where: short stacking energy: -148.924 Base-Backbone interact. energy: -0.001 local terms energy: -136.061250 where: bonds (distance) C4'-P energy: -19.931 bonds (distance) P-C4' energy: -23.688 flat angles C4'-P-C4' energy: -28.322 flat angles P-C4'-P energy: -23.146 tors. eta vs tors. theta energy: -40.974 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: 3 ===================================== Write number: 244 Temperature: 1.050000 Total energy: -445.646637 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -445.646637 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -445.844649 (E_RNA) where: Base-Base interactions energy: -296.417 where: short stacking energy: -146.022 Base-Backbone interact. energy: -0.005 local terms energy: -149.423283 where: bonds (distance) C4'-P energy: -23.699 bonds (distance) P-C4' energy: -26.332 flat angles C4'-P-C4' energy: -30.578 flat angles P-C4'-P energy: -22.869 tors. eta vs tors. theta energy: -45.945 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: 2 ===================================== Write number: 244 Temperature: 1.100000 Total energy: -445.342491 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -445.342491 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -445.545516 (E_RNA) where: Base-Base interactions energy: -321.815 where: short stacking energy: -134.999 Base-Backbone interact. energy: 0.006 local terms energy: -123.736893 where: bonds (distance) C4'-P energy: -22.784 bonds (distance) P-C4' energy: -23.140 flat angles C4'-P-C4' energy: -21.786 flat angles P-C4'-P energy: -20.060 tors. eta vs tors. theta energy: -35.967 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: 1 ===================================== Write number: 244 Temperature: 1.150000 Total energy: -400.592718 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -400.592718 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -400.624355 (E_RNA) where: Base-Base interactions energy: -257.568 where: short stacking energy: -133.989 Base-Backbone interact. energy: -0.021 local terms energy: -143.035318 where: bonds (distance) C4'-P energy: -22.334 bonds (distance) P-C4' energy: -26.020 flat angles C4'-P-C4' energy: -30.231 flat angles P-C4'-P energy: -21.135 tors. eta vs tors. theta energy: -43.315 Dist. restrs. and SS energy: 0.032 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 244 Temperature: 1.200000 Total energy: -380.624248 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -380.624248 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -380.829637 (E_RNA) where: Base-Base interactions energy: -257.445 where: short stacking energy: -116.771 Base-Backbone interact. energy: -0.360 local terms energy: -123.025028 where: bonds (distance) C4'-P energy: -23.210 bonds (distance) P-C4' energy: -16.860 flat angles C4'-P-C4' energy: -27.345 flat angles P-C4'-P energy: -19.399 tors. eta vs tors. theta energy: -36.210 Dist. restrs. and SS energy: 0.205 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 244 Temperature: 1.250000 Total energy: -400.258624 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -400.258624 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -400.514982 (E_RNA) where: Base-Base interactions energy: -277.863 where: short stacking energy: -119.826 Base-Backbone interact. energy: 0.988 local terms energy: -123.640482 where: bonds (distance) C4'-P energy: -24.178 bonds (distance) P-C4' energy: -26.004 flat angles C4'-P-C4' energy: -20.564 flat angles P-C4'-P energy: -16.513 tors. eta vs tors. theta energy: -36.381 Dist. restrs. and SS energy: 0.256 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 244 Temperature: 1.300000 Total energy: -354.694047 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -354.694047 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -355.914851 (E_RNA) where: Base-Base interactions energy: -241.059 where: short stacking energy: -116.956 Base-Backbone interact. energy: -0.426 local terms energy: -114.429931 where: bonds (distance) C4'-P energy: -16.587 bonds (distance) P-C4' energy: -27.434 flat angles C4'-P-C4' energy: -23.499 flat angles P-C4'-P energy: -11.963 tors. eta vs tors. theta energy: -34.948 Dist. restrs. and SS energy: 1.221 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 244 Temperature: 1.350000 Total energy: -340.524605 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -340.524605 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -343.081157 (E_RNA) where: Base-Base interactions energy: -215.647 where: short stacking energy: -104.033 Base-Backbone interact. energy: -0.222 local terms energy: -127.211457 where: bonds (distance) C4'-P energy: -23.679 bonds (distance) P-C4' energy: -25.242 flat angles C4'-P-C4' energy: -29.038 flat angles P-C4'-P energy: -17.238 tors. eta vs tors. theta energy: -32.014 Dist. restrs. and SS energy: 2.557 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 245 Temperature: 0.900000 Total energy: -480.114854 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.114854 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.439799 (E_RNA) where: Base-Base interactions energy: -325.208 where: short stacking energy: -134.710 Base-Backbone interact. energy: -0.949 local terms energy: -154.282795 where: bonds (distance) C4'-P energy: -28.049 bonds (distance) P-C4' energy: -29.437 flat angles C4'-P-C4' energy: -34.396 flat angles P-C4'-P energy: -21.351 tors. eta vs tors. theta energy: -41.050 Dist. restrs. and SS energy: 0.325 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 245 Temperature: 0.950000 Total energy: -467.113150 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -467.113150 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -467.113150 (E_RNA) where: Base-Base interactions energy: -317.376 where: short stacking energy: -144.459 Base-Backbone interact. energy: 0.660 local terms energy: -150.397254 where: bonds (distance) C4'-P energy: -29.678 bonds (distance) P-C4' energy: -27.442 flat angles C4'-P-C4' energy: -30.349 flat angles P-C4'-P energy: -17.908 tors. eta vs tors. theta energy: -45.020 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 245 Temperature: 1.000000 Total energy: -444.670102 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -444.670102 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -444.733772 (E_RNA) where: Base-Base interactions energy: -308.073 where: short stacking energy: -133.265 Base-Backbone interact. energy: -0.411 local terms energy: -136.248863 where: bonds (distance) C4'-P energy: -28.319 bonds (distance) P-C4' energy: -24.353 flat angles C4'-P-C4' energy: -28.544 flat angles P-C4'-P energy: -16.743 tors. eta vs tors. theta energy: -38.290 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: 245 Temperature: 1.050000 Total energy: -445.988769 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -445.988769 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -446.119413 (E_RNA) where: Base-Base interactions energy: -310.941 where: short stacking energy: -137.026 Base-Backbone interact. energy: -0.315 local terms energy: -134.862870 where: bonds (distance) C4'-P energy: -27.433 bonds (distance) P-C4' energy: -26.142 flat angles C4'-P-C4' energy: -27.546 flat angles P-C4'-P energy: -16.435 tors. eta vs tors. theta energy: -37.307 Dist. restrs. and SS energy: 0.131 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 245 Temperature: 1.100000 Total energy: -441.629354 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -441.629354 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -441.704006 (E_RNA) where: Base-Base interactions energy: -295.030 where: short stacking energy: -142.060 Base-Backbone interact. energy: -0.708 local terms energy: -145.966042 where: bonds (distance) C4'-P energy: -29.509 bonds (distance) P-C4' energy: -23.972 flat angles C4'-P-C4' energy: -31.957 flat angles P-C4'-P energy: -19.351 tors. eta vs tors. theta energy: -41.176 Dist. restrs. and SS energy: 0.075 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 245 Temperature: 1.150000 Total energy: -417.567870 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -417.567870 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -417.681265 (E_RNA) where: Base-Base interactions energy: -285.349 where: short stacking energy: -125.472 Base-Backbone interact. energy: -0.268 local terms energy: -132.063863 where: bonds (distance) C4'-P energy: -29.481 bonds (distance) P-C4' energy: -20.941 flat angles C4'-P-C4' energy: -25.192 flat angles P-C4'-P energy: -18.419 tors. eta vs tors. theta energy: -38.031 Dist. restrs. and SS energy: 0.113 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 245 Temperature: 1.200000 Total energy: -415.314869 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -415.314869 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -415.742748 (E_RNA) where: Base-Base interactions energy: -292.653 where: short stacking energy: -137.004 Base-Backbone interact. energy: -0.463 local terms energy: -122.626476 where: bonds (distance) C4'-P energy: -23.071 bonds (distance) P-C4' energy: -17.622 flat angles C4'-P-C4' energy: -27.985 flat angles P-C4'-P energy: -11.806 tors. eta vs tors. theta energy: -42.143 Dist. restrs. and SS energy: 0.428 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 245 Temperature: 1.250000 Total energy: -392.514561 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -392.514561 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -392.991618 (E_RNA) where: Base-Base interactions energy: -265.109 where: short stacking energy: -108.699 Base-Backbone interact. energy: -0.624 local terms energy: -127.258384 where: bonds (distance) C4'-P energy: -22.631 bonds (distance) P-C4' energy: -27.072 flat angles C4'-P-C4' energy: -27.611 flat angles P-C4'-P energy: -21.422 tors. eta vs tors. theta energy: -28.523 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: 9, replica: 9 ===================================== Write number: 245 Temperature: 1.300000 Total energy: -373.290491 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -373.290491 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -373.705945 (E_RNA) where: Base-Base interactions energy: -250.808 where: short stacking energy: -113.931 Base-Backbone interact. energy: -0.268 local terms energy: -122.630175 where: bonds (distance) C4'-P energy: -21.509 bonds (distance) P-C4' energy: -27.157 flat angles C4'-P-C4' energy: -23.894 flat angles P-C4'-P energy: -18.731 tors. eta vs tors. theta energy: -31.339 Dist. restrs. and SS energy: 0.415 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 245 Temperature: 1.350000 Total energy: -352.132447 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -352.132447 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -352.642470 (E_RNA) where: Base-Base interactions energy: -235.199 where: short stacking energy: -118.109 Base-Backbone interact. energy: -0.060 local terms energy: -117.383407 where: bonds (distance) C4'-P energy: -22.208 bonds (distance) P-C4' energy: -19.450 flat angles C4'-P-C4' energy: -30.922 flat angles P-C4'-P energy: -12.432 tors. eta vs tors. theta energy: -32.372 Dist. restrs. and SS energy: 0.510 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 246 Temperature: 0.900000 Total energy: -470.198314 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -470.198314 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -470.281750 (E_RNA) where: Base-Base interactions energy: -319.510 where: short stacking energy: -158.050 Base-Backbone interact. energy: -0.194 local terms energy: -150.577710 where: bonds (distance) C4'-P energy: -22.995 bonds (distance) P-C4' energy: -26.256 flat angles C4'-P-C4' energy: -32.320 flat angles P-C4'-P energy: -23.158 tors. eta vs tors. theta energy: -45.848 Dist. restrs. and SS energy: 0.083 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 246 Temperature: 0.950000 Total energy: -455.720458 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -455.720458 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -455.912331 (E_RNA) where: Base-Base interactions energy: -315.178 where: short stacking energy: -133.381 Base-Backbone interact. energy: 0.877 local terms energy: -141.610929 where: bonds (distance) C4'-P energy: -25.823 bonds (distance) P-C4' energy: -23.415 flat angles C4'-P-C4' energy: -29.460 flat angles P-C4'-P energy: -22.048 tors. eta vs tors. theta energy: -40.865 Dist. restrs. and SS energy: 0.192 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 246 Temperature: 1.000000 Total energy: -451.236354 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -451.236354 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -451.305267 (E_RNA) where: Base-Base interactions energy: -314.242 where: short stacking energy: -136.663 Base-Backbone interact. energy: -0.188 local terms energy: -136.875859 where: bonds (distance) C4'-P energy: -25.562 bonds (distance) P-C4' energy: -26.828 flat angles C4'-P-C4' energy: -27.786 flat angles P-C4'-P energy: -17.937 tors. eta vs tors. theta energy: -38.763 Dist. restrs. and SS energy: 0.069 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 246 Temperature: 1.050000 Total energy: -445.817275 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -445.817275 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -446.099553 (E_RNA) where: Base-Base interactions energy: -304.903 where: short stacking energy: -139.363 Base-Backbone interact. energy: -0.213 local terms energy: -140.984037 where: bonds (distance) C4'-P energy: -21.104 bonds (distance) P-C4' energy: -26.852 flat angles C4'-P-C4' energy: -29.505 flat angles P-C4'-P energy: -23.923 tors. eta vs tors. theta energy: -39.601 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: 246 Temperature: 1.100000 Total energy: -437.583852 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -437.583852 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -437.687152 (E_RNA) where: Base-Base interactions energy: -301.574 where: short stacking energy: -135.840 Base-Backbone interact. energy: -0.133 local terms energy: -135.980490 where: bonds (distance) C4'-P energy: -25.261 bonds (distance) P-C4' energy: -28.449 flat angles C4'-P-C4' energy: -21.123 flat angles P-C4'-P energy: -21.798 tors. eta vs tors. theta energy: -39.349 Dist. restrs. and SS energy: 0.103 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 246 Temperature: 1.150000 Total energy: -431.408926 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -431.408926 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -432.898549 (E_RNA) where: Base-Base interactions energy: -306.284 where: short stacking energy: -135.750 Base-Backbone interact. energy: -0.044 local terms energy: -126.570203 where: bonds (distance) C4'-P energy: -25.915 bonds (distance) P-C4' energy: -23.042 flat angles C4'-P-C4' energy: -20.811 flat angles P-C4'-P energy: -17.187 tors. eta vs tors. theta energy: -39.615 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: 7, replica: 1 ===================================== Write number: 246 Temperature: 1.200000 Total energy: -395.406652 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -395.406652 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -395.463265 (E_RNA) where: Base-Base interactions energy: -271.738 where: short stacking energy: -120.116 Base-Backbone interact. energy: -0.070 local terms energy: -123.655089 where: bonds (distance) C4'-P energy: -19.109 bonds (distance) P-C4' energy: -27.110 flat angles C4'-P-C4' energy: -25.020 flat angles P-C4'-P energy: -16.106 tors. eta vs tors. theta energy: -36.310 Dist. restrs. and SS energy: 0.057 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 246 Temperature: 1.250000 Total energy: -366.916454 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -366.916454 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -367.022134 (E_RNA) where: Base-Base interactions energy: -254.656 where: short stacking energy: -118.191 Base-Backbone interact. energy: -0.468 local terms energy: -111.898389 where: bonds (distance) C4'-P energy: -20.409 bonds (distance) P-C4' energy: -18.996 flat angles C4'-P-C4' energy: -27.536 flat angles P-C4'-P energy: -18.429 tors. eta vs tors. theta energy: -26.529 Dist. restrs. and SS energy: 0.106 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 246 Temperature: 1.300000 Total energy: -355.782410 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -355.782410 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -357.601598 (E_RNA) where: Base-Base interactions energy: -245.693 where: short stacking energy: -100.576 Base-Backbone interact. energy: -0.266 local terms energy: -111.642096 where: bonds (distance) C4'-P energy: -16.895 bonds (distance) P-C4' energy: -23.495 flat angles C4'-P-C4' energy: -27.909 flat angles P-C4'-P energy: -17.586 tors. eta vs tors. theta energy: -25.758 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: 8 ===================================== Write number: 246 Temperature: 1.350000 Total energy: -344.069358 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -344.069358 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -344.445885 (E_RNA) where: Base-Base interactions energy: -231.355 where: short stacking energy: -106.914 Base-Backbone interact. energy: -0.663 local terms energy: -112.427506 where: bonds (distance) C4'-P energy: -22.839 bonds (distance) P-C4' energy: -17.501 flat angles C4'-P-C4' energy: -25.650 flat angles P-C4'-P energy: -18.364 tors. eta vs tors. theta energy: -28.074 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: 6 ===================================== Write number: 247 Temperature: 0.900000 Total energy: -471.375557 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -471.375557 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -471.643887 (E_RNA) where: Base-Base interactions energy: -320.416 where: short stacking energy: -155.229 Base-Backbone interact. energy: -0.007 local terms energy: -151.221089 where: bonds (distance) C4'-P energy: -24.080 bonds (distance) P-C4' energy: -28.567 flat angles C4'-P-C4' energy: -30.574 flat angles P-C4'-P energy: -22.249 tors. eta vs tors. theta energy: -45.750 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: 5 ===================================== Write number: 247 Temperature: 0.950000 Total energy: -468.562883 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -468.562883 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -468.732794 (E_RNA) where: Base-Base interactions energy: -328.785 where: short stacking energy: -145.342 Base-Backbone interact. energy: -0.665 local terms energy: -139.282717 where: bonds (distance) C4'-P energy: -21.857 bonds (distance) P-C4' energy: -28.888 flat angles C4'-P-C4' energy: -29.875 flat angles P-C4'-P energy: -18.871 tors. eta vs tors. theta energy: -39.792 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: 247 Temperature: 1.000000 Total energy: -454.801914 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -454.801914 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -454.801914 (E_RNA) where: Base-Base interactions energy: -321.156 where: short stacking energy: -134.347 Base-Backbone interact. energy: -0.090 local terms energy: -133.556188 where: bonds (distance) C4'-P energy: -24.809 bonds (distance) P-C4' energy: -21.380 flat angles C4'-P-C4' energy: -28.046 flat angles P-C4'-P energy: -19.073 tors. eta vs tors. theta energy: -40.249 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 247 Temperature: 1.050000 Total energy: -463.029549 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -463.029549 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -463.182614 (E_RNA) where: Base-Base interactions energy: -332.526 where: short stacking energy: -139.447 Base-Backbone interact. energy: -0.709 local terms energy: -129.948390 where: bonds (distance) C4'-P energy: -26.833 bonds (distance) P-C4' energy: -21.484 flat angles C4'-P-C4' energy: -25.906 flat angles P-C4'-P energy: -19.037 tors. eta vs tors. theta energy: -36.688 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: 10 ===================================== Write number: 247 Temperature: 1.100000 Total energy: -441.958148 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -441.958148 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -442.262217 (E_RNA) where: Base-Base interactions energy: -299.384 where: short stacking energy: -129.925 Base-Backbone interact. energy: 2.111 local terms energy: -144.989015 where: bonds (distance) C4'-P energy: -28.881 bonds (distance) P-C4' energy: -25.861 flat angles C4'-P-C4' energy: -27.622 flat angles P-C4'-P energy: -26.239 tors. eta vs tors. theta energy: -36.385 Dist. restrs. and SS energy: 0.304 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 247 Temperature: 1.150000 Total energy: -425.893850 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -425.893850 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -426.191329 (E_RNA) where: Base-Base interactions energy: -285.093 where: short stacking energy: -131.262 Base-Backbone interact. energy: -0.673 local terms energy: -140.425561 where: bonds (distance) C4'-P energy: -21.315 bonds (distance) P-C4' energy: -26.555 flat angles C4'-P-C4' energy: -28.939 flat angles P-C4'-P energy: -23.668 tors. eta vs tors. theta energy: -39.949 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: 3 ===================================== Write number: 247 Temperature: 1.200000 Total energy: -435.807803 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -435.807803 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -436.914012 (E_RNA) where: Base-Base interactions energy: -306.224 where: short stacking energy: -139.544 Base-Backbone interact. energy: -1.065 local terms energy: -129.624963 where: bonds (distance) C4'-P energy: -22.900 bonds (distance) P-C4' energy: -20.654 flat angles C4'-P-C4' energy: -27.024 flat angles P-C4'-P energy: -17.600 tors. eta vs tors. theta energy: -41.447 Dist. restrs. and SS energy: 1.106 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 247 Temperature: 1.250000 Total energy: -399.786099 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -399.786099 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -399.972460 (E_RNA) where: Base-Base interactions energy: -263.045 where: short stacking energy: -115.737 Base-Backbone interact. energy: 0.072 local terms energy: -136.999597 where: bonds (distance) C4'-P energy: -28.543 bonds (distance) P-C4' energy: -24.964 flat angles C4'-P-C4' energy: -25.083 flat angles P-C4'-P energy: -21.871 tors. eta vs tors. theta energy: -36.538 Dist. restrs. and SS energy: 0.186 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 247 Temperature: 1.300000 Total energy: -354.819156 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -354.819156 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -355.370315 (E_RNA) where: Base-Base interactions energy: -232.315 where: short stacking energy: -110.623 Base-Backbone interact. energy: -0.237 local terms energy: -122.818856 where: bonds (distance) C4'-P energy: -24.710 bonds (distance) P-C4' energy: -22.837 flat angles C4'-P-C4' energy: -28.199 flat angles P-C4'-P energy: -14.086 tors. eta vs tors. theta energy: -32.987 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: 247 Temperature: 1.350000 Total energy: -354.233401 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -354.233401 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -354.930803 (E_RNA) where: Base-Base interactions energy: -244.642 where: short stacking energy: -108.870 Base-Backbone interact. energy: -0.066 local terms energy: -110.223027 where: bonds (distance) C4'-P energy: -22.947 bonds (distance) P-C4' energy: -20.716 flat angles C4'-P-C4' energy: -20.886 flat angles P-C4'-P energy: -18.959 tors. eta vs tors. theta energy: -26.715 Dist. restrs. and SS energy: 0.697 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 248 Temperature: 0.900000 Total energy: -465.722064 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -465.722064 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -466.053090 (E_RNA) where: Base-Base interactions energy: -324.379 where: short stacking energy: -147.372 Base-Backbone interact. energy: -0.177 local terms energy: -141.496962 where: bonds (distance) C4'-P energy: -27.960 bonds (distance) P-C4' energy: -25.262 flat angles C4'-P-C4' energy: -27.596 flat angles P-C4'-P energy: -21.870 tors. eta vs tors. theta energy: -38.809 Dist. restrs. and SS energy: 0.331 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 248 Temperature: 0.950000 Total energy: -470.874406 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -470.874406 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -471.172636 (E_RNA) where: Base-Base interactions energy: -337.684 where: short stacking energy: -152.261 Base-Backbone interact. energy: 2.300 local terms energy: -135.787830 where: bonds (distance) C4'-P energy: -23.458 bonds (distance) P-C4' energy: -24.418 flat angles C4'-P-C4' energy: -28.774 flat angles P-C4'-P energy: -18.512 tors. eta vs tors. theta energy: -40.625 Dist. restrs. and SS energy: 0.298 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 248 Temperature: 1.000000 Total energy: -460.816364 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -460.816364 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -461.536557 (E_RNA) where: Base-Base interactions energy: -317.909 where: short stacking energy: -129.474 Base-Backbone interact. energy: 0.201 local terms energy: -143.827989 where: bonds (distance) C4'-P energy: -28.221 bonds (distance) P-C4' energy: -29.594 flat angles C4'-P-C4' energy: -26.275 flat angles P-C4'-P energy: -20.470 tors. eta vs tors. theta energy: -39.268 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: 4, replica: 4 ===================================== Write number: 248 Temperature: 1.050000 Total energy: -454.017885 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -454.017885 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -454.338549 (E_RNA) where: Base-Base interactions energy: -315.087 where: short stacking energy: -139.590 Base-Backbone interact. energy: -0.176 local terms energy: -139.076101 where: bonds (distance) C4'-P energy: -26.676 bonds (distance) P-C4' energy: -24.341 flat angles C4'-P-C4' energy: -30.820 flat angles P-C4'-P energy: -16.058 tors. eta vs tors. theta energy: -41.180 Dist. restrs. and SS energy: 0.321 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 248 Temperature: 1.100000 Total energy: -434.292654 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -434.292654 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -435.780740 (E_RNA) where: Base-Base interactions energy: -299.399 where: short stacking energy: -140.261 Base-Backbone interact. energy: -0.091 local terms energy: -136.291112 where: bonds (distance) C4'-P energy: -17.783 bonds (distance) P-C4' energy: -23.499 flat angles C4'-P-C4' energy: -29.935 flat angles P-C4'-P energy: -19.416 tors. eta vs tors. theta energy: -45.658 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: 6, replica: 10 ===================================== Write number: 248 Temperature: 1.150000 Total energy: -448.037327 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -448.037327 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -448.512531 (E_RNA) where: Base-Base interactions energy: -303.266 where: short stacking energy: -144.490 Base-Backbone interact. energy: -0.637 local terms energy: -144.608678 where: bonds (distance) C4'-P energy: -24.664 bonds (distance) P-C4' energy: -26.900 flat angles C4'-P-C4' energy: -28.078 flat angles P-C4'-P energy: -20.779 tors. eta vs tors. theta energy: -44.188 Dist. restrs. and SS energy: 0.475 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 248 Temperature: 1.200000 Total energy: -401.187626 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -401.187626 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -401.697053 (E_RNA) where: Base-Base interactions energy: -266.056 where: short stacking energy: -126.076 Base-Backbone interact. energy: -0.006 local terms energy: -135.634903 where: bonds (distance) C4'-P energy: -23.862 bonds (distance) P-C4' energy: -23.633 flat angles C4'-P-C4' energy: -29.333 flat angles P-C4'-P energy: -18.562 tors. eta vs tors. theta energy: -40.244 Dist. restrs. and SS energy: 0.509 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 248 Temperature: 1.250000 Total energy: -406.296799 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -406.296799 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -407.598680 (E_RNA) where: Base-Base interactions energy: -286.420 where: short stacking energy: -120.026 Base-Backbone interact. energy: -0.641 local terms energy: -120.537071 where: bonds (distance) C4'-P energy: -18.606 bonds (distance) P-C4' energy: -19.540 flat angles C4'-P-C4' energy: -21.196 flat angles P-C4'-P energy: -19.982 tors. eta vs tors. theta energy: -41.213 Dist. restrs. and SS energy: 1.302 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 248 Temperature: 1.300000 Total energy: -363.753847 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -363.753847 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -364.073193 (E_RNA) where: Base-Base interactions energy: -235.547 where: short stacking energy: -110.702 Base-Backbone interact. energy: -0.122 local terms energy: -128.404662 where: bonds (distance) C4'-P energy: -24.397 bonds (distance) P-C4' energy: -19.477 flat angles C4'-P-C4' energy: -25.956 flat angles P-C4'-P energy: -22.937 tors. eta vs tors. theta energy: -35.637 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: 7 ===================================== Write number: 248 Temperature: 1.350000 Total energy: -343.216197 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -343.216197 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -343.481496 (E_RNA) where: Base-Base interactions energy: -234.786 where: short stacking energy: -111.990 Base-Backbone interact. energy: -0.752 local terms energy: -107.943773 where: bonds (distance) C4'-P energy: -19.826 bonds (distance) P-C4' energy: -22.657 flat angles C4'-P-C4' energy: -24.758 flat angles P-C4'-P energy: -10.609 tors. eta vs tors. theta energy: -30.094 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: 5 ===================================== Write number: 249 Temperature: 0.900000 Total energy: -462.696272 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -462.696272 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -462.907296 (E_RNA) where: Base-Base interactions energy: -313.215 where: short stacking energy: -146.811 Base-Backbone interact. energy: -1.353 local terms energy: -148.338526 where: bonds (distance) C4'-P energy: -25.529 bonds (distance) P-C4' energy: -29.259 flat angles C4'-P-C4' energy: -28.982 flat angles P-C4'-P energy: -23.231 tors. eta vs tors. theta energy: -41.336 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: 2 ===================================== Write number: 249 Temperature: 0.950000 Total energy: -469.666385 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -469.666385 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -469.690969 (E_RNA) where: Base-Base interactions energy: -331.492 where: short stacking energy: -140.966 Base-Backbone interact. energy: -0.213 local terms energy: -137.985589 where: bonds (distance) C4'-P energy: -19.881 bonds (distance) P-C4' energy: -28.278 flat angles C4'-P-C4' energy: -30.294 flat angles P-C4'-P energy: -22.743 tors. eta vs tors. theta energy: -36.789 Dist. restrs. and SS energy: 0.025 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 249 Temperature: 1.000000 Total energy: -464.674876 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -464.674876 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -464.906195 (E_RNA) where: Base-Base interactions energy: -321.845 where: short stacking energy: -142.799 Base-Backbone interact. energy: -0.378 local terms energy: -142.683583 where: bonds (distance) C4'-P energy: -27.095 bonds (distance) P-C4' energy: -25.406 flat angles C4'-P-C4' energy: -30.527 flat angles P-C4'-P energy: -20.969 tors. eta vs tors. theta energy: -38.687 Dist. restrs. and SS energy: 0.231 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 249 Temperature: 1.050000 Total energy: -455.048042 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -455.048042 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -455.317821 (E_RNA) where: Base-Base interactions energy: -318.056 where: short stacking energy: -135.120 Base-Backbone interact. energy: -0.379 local terms energy: -136.882417 where: bonds (distance) C4'-P energy: -28.854 bonds (distance) P-C4' energy: -24.538 flat angles C4'-P-C4' energy: -27.033 flat angles P-C4'-P energy: -19.933 tors. eta vs tors. theta energy: -36.524 Dist. restrs. and SS energy: 0.270 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 249 Temperature: 1.100000 Total energy: -435.175553 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -435.175553 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -435.977725 (E_RNA) where: Base-Base interactions energy: -294.047 where: short stacking energy: -140.881 Base-Backbone interact. energy: -0.066 local terms energy: -141.864543 where: bonds (distance) C4'-P energy: -25.773 bonds (distance) P-C4' energy: -26.977 flat angles C4'-P-C4' energy: -25.555 flat angles P-C4'-P energy: -20.139 tors. eta vs tors. theta energy: -43.420 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: 6, replica: 9 ===================================== Write number: 249 Temperature: 1.150000 Total energy: -407.649564 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -407.649564 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -407.760744 (E_RNA) where: Base-Base interactions energy: -268.553 where: short stacking energy: -128.754 Base-Backbone interact. energy: -0.018 local terms energy: -139.189499 where: bonds (distance) C4'-P energy: -26.707 bonds (distance) P-C4' energy: -28.417 flat angles C4'-P-C4' energy: -26.338 flat angles P-C4'-P energy: -17.414 tors. eta vs tors. theta energy: -40.313 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: 10 ===================================== Write number: 249 Temperature: 1.200000 Total energy: -423.092674 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -423.092674 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -423.369842 (E_RNA) where: Base-Base interactions energy: -290.762 where: short stacking energy: -139.660 Base-Backbone interact. energy: -0.020 local terms energy: -132.587353 where: bonds (distance) C4'-P energy: -22.731 bonds (distance) P-C4' energy: -22.491 flat angles C4'-P-C4' energy: -26.357 flat angles P-C4'-P energy: -16.902 tors. eta vs tors. theta energy: -44.106 Dist. restrs. and SS energy: 0.277 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 249 Temperature: 1.250000 Total energy: -353.472071 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -353.472071 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -353.642927 (E_RNA) where: Base-Base interactions energy: -236.984 where: short stacking energy: -111.427 Base-Backbone interact. energy: -0.397 local terms energy: -116.261606 where: bonds (distance) C4'-P energy: -19.592 bonds (distance) P-C4' energy: -23.753 flat angles C4'-P-C4' energy: -28.346 flat angles P-C4'-P energy: -14.750 tors. eta vs tors. theta energy: -29.820 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: 3 ===================================== Write number: 249 Temperature: 1.300000 Total energy: -384.331548 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -384.331548 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -385.470291 (E_RNA) where: Base-Base interactions energy: -267.964 where: short stacking energy: -98.641 Base-Backbone interact. energy: -0.857 local terms energy: -116.650173 where: bonds (distance) C4'-P energy: -21.447 bonds (distance) P-C4' energy: -25.485 flat angles C4'-P-C4' energy: -22.303 flat angles P-C4'-P energy: -16.067 tors. eta vs tors. theta energy: -31.348 Dist. restrs. and SS energy: 1.139 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 249 Temperature: 1.350000 Total energy: -360.557821 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -360.557821 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -363.497254 (E_RNA) where: Base-Base interactions energy: -260.622 where: short stacking energy: -108.584 Base-Backbone interact. energy: -0.124 local terms energy: -102.751617 where: bonds (distance) C4'-P energy: -19.775 bonds (distance) P-C4' energy: -15.500 flat angles C4'-P-C4' energy: -25.920 flat angles P-C4'-P energy: -8.316 tors. eta vs tors. theta energy: -33.241 Dist. restrs. and SS energy: 2.939 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 250 Temperature: 0.900000 Total energy: -478.268138 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -478.268138 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.599851 (E_RNA) where: Base-Base interactions energy: -331.837 where: short stacking energy: -146.271 Base-Backbone interact. energy: -1.098 local terms energy: -145.664237 where: bonds (distance) C4'-P energy: -24.921 bonds (distance) P-C4' energy: -28.828 flat angles C4'-P-C4' energy: -31.189 flat angles P-C4'-P energy: -21.355 tors. eta vs tors. theta energy: -39.371 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: 2, replica: 2 ===================================== Write number: 250 Temperature: 0.950000 Total energy: -470.956096 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -470.956096 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -471.310608 (E_RNA) where: Base-Base interactions energy: -329.144 where: short stacking energy: -140.058 Base-Backbone interact. energy: -0.641 local terms energy: -141.525659 where: bonds (distance) C4'-P energy: -26.777 bonds (distance) P-C4' energy: -25.956 flat angles C4'-P-C4' energy: -29.669 flat angles P-C4'-P energy: -19.791 tors. eta vs tors. theta energy: -39.333 Dist. restrs. and SS energy: 0.355 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 250 Temperature: 1.000000 Total energy: -457.171321 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -457.171321 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -457.479900 (E_RNA) where: Base-Base interactions energy: -311.615 where: short stacking energy: -140.958 Base-Backbone interact. energy: -0.089 local terms energy: -145.775934 where: bonds (distance) C4'-P energy: -23.562 bonds (distance) P-C4' energy: -27.699 flat angles C4'-P-C4' energy: -27.837 flat angles P-C4'-P energy: -25.488 tors. eta vs tors. theta energy: -41.190 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: 6 ===================================== Write number: 250 Temperature: 1.050000 Total energy: -456.813685 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -456.813685 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -456.881275 (E_RNA) where: Base-Base interactions energy: -309.456 where: short stacking energy: -135.025 Base-Backbone interact. energy: -0.648 local terms energy: -146.777355 where: bonds (distance) C4'-P energy: -26.242 bonds (distance) P-C4' energy: -27.539 flat angles C4'-P-C4' energy: -27.634 flat angles P-C4'-P energy: -23.959 tors. eta vs tors. theta energy: -41.403 Dist. restrs. and SS energy: 0.068 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 250 Temperature: 1.100000 Total energy: -436.993525 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -436.993525 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -437.123667 (E_RNA) where: Base-Base interactions energy: -302.838 where: short stacking energy: -135.021 Base-Backbone interact. energy: -0.960 local terms energy: -133.324809 where: bonds (distance) C4'-P energy: -27.456 bonds (distance) P-C4' energy: -20.620 flat angles C4'-P-C4' energy: -30.405 flat angles P-C4'-P energy: -14.023 tors. eta vs tors. theta energy: -40.822 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: 1 ===================================== Write number: 250 Temperature: 1.150000 Total energy: -423.121389 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -423.121389 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -423.416707 (E_RNA) where: Base-Base interactions energy: -286.179 where: short stacking energy: -134.914 Base-Backbone interact. energy: -0.164 local terms energy: -137.072761 where: bonds (distance) C4'-P energy: -25.508 bonds (distance) P-C4' energy: -27.188 flat angles C4'-P-C4' energy: -28.449 flat angles P-C4'-P energy: -15.835 tors. eta vs tors. theta energy: -40.093 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: 250 Temperature: 1.200000 Total energy: -424.765522 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -424.765522 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -425.179928 (E_RNA) where: Base-Base interactions energy: -292.836 where: short stacking energy: -139.020 Base-Backbone interact. energy: -0.426 local terms energy: -131.917771 where: bonds (distance) C4'-P energy: -25.761 bonds (distance) P-C4' energy: -19.094 flat angles C4'-P-C4' energy: -25.846 flat angles P-C4'-P energy: -18.207 tors. eta vs tors. theta energy: -43.010 Dist. restrs. and SS energy: 0.414 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 250 Temperature: 1.250000 Total energy: -378.011719 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -378.011719 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -380.435204 (E_RNA) where: Base-Base interactions energy: -254.805 where: short stacking energy: -114.471 Base-Backbone interact. energy: -0.709 local terms energy: -124.921447 where: bonds (distance) C4'-P energy: -24.328 bonds (distance) P-C4' energy: -22.204 flat angles C4'-P-C4' energy: -28.913 flat angles P-C4'-P energy: -14.049 tors. eta vs tors. theta energy: -35.427 Dist. restrs. and SS energy: 2.423 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 250 Temperature: 1.300000 Total energy: -358.112603 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -358.112603 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -358.435240 (E_RNA) where: Base-Base interactions energy: -241.455 where: short stacking energy: -109.337 Base-Backbone interact. energy: -0.480 local terms energy: -116.500671 where: bonds (distance) C4'-P energy: -20.598 bonds (distance) P-C4' energy: -20.906 flat angles C4'-P-C4' energy: -24.469 flat angles P-C4'-P energy: -18.350 tors. eta vs tors. theta energy: -32.178 Dist. restrs. and SS energy: 0.323 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 250 Temperature: 1.350000 Total energy: -344.625918 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -344.625918 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -345.066010 (E_RNA) where: Base-Base interactions energy: -223.565 where: short stacking energy: -111.949 Base-Backbone interact. energy: -0.725 local terms energy: -120.775796 where: bonds (distance) C4'-P energy: -22.761 bonds (distance) P-C4' energy: -26.829 flat angles C4'-P-C4' energy: -27.861 flat angles P-C4'-P energy: -13.484 tors. eta vs tors. theta energy: -29.842 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: 5 ===================================== Write number: 251 Temperature: 0.900000 Total energy: -482.323880 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -482.323880 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.544243 (E_RNA) where: Base-Base interactions energy: -334.067 where: short stacking energy: -141.456 Base-Backbone interact. energy: -0.049 local terms energy: -148.428263 where: bonds (distance) C4'-P energy: -27.926 bonds (distance) P-C4' energy: -30.104 flat angles C4'-P-C4' energy: -27.888 flat angles P-C4'-P energy: -22.428 tors. eta vs tors. theta energy: -40.081 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: 251 Temperature: 0.950000 Total energy: -469.707013 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -469.707013 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -469.707013 (E_RNA) where: Base-Base interactions energy: -321.790 where: short stacking energy: -130.545 Base-Backbone interact. energy: -0.142 local terms energy: -147.775061 where: bonds (distance) C4'-P energy: -25.826 bonds (distance) P-C4' energy: -26.759 flat angles C4'-P-C4' energy: -31.828 flat angles P-C4'-P energy: -23.319 tors. eta vs tors. theta energy: -40.043 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 251 Temperature: 1.000000 Total energy: -466.024148 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -466.024148 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -466.144475 (E_RNA) where: Base-Base interactions energy: -326.679 where: short stacking energy: -138.334 Base-Backbone interact. energy: -0.630 local terms energy: -138.835102 where: bonds (distance) C4'-P energy: -22.727 bonds (distance) P-C4' energy: -22.372 flat angles C4'-P-C4' energy: -29.585 flat angles P-C4'-P energy: -24.533 tors. eta vs tors. theta energy: -39.618 Dist. restrs. and SS energy: 0.120 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 251 Temperature: 1.050000 Total energy: -444.636481 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -444.636481 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -445.718297 (E_RNA) where: Base-Base interactions energy: -305.127 where: short stacking energy: -146.323 Base-Backbone interact. energy: -0.579 local terms energy: -140.012132 where: bonds (distance) C4'-P energy: -22.970 bonds (distance) P-C4' energy: -20.799 flat angles C4'-P-C4' energy: -30.279 flat angles P-C4'-P energy: -20.871 tors. eta vs tors. theta energy: -45.094 Dist. restrs. and SS energy: 1.082 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 251 Temperature: 1.100000 Total energy: -440.371842 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -440.371842 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -440.460891 (E_RNA) where: Base-Base interactions energy: -312.873 where: short stacking energy: -131.580 Base-Backbone interact. energy: -0.323 local terms energy: -127.265748 where: bonds (distance) C4'-P energy: -20.191 bonds (distance) P-C4' energy: -28.132 flat angles C4'-P-C4' energy: -29.069 flat angles P-C4'-P energy: -10.893 tors. eta vs tors. theta energy: -38.981 Dist. restrs. and SS energy: 0.089 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 251 Temperature: 1.150000 Total energy: -414.913558 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -414.913558 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -415.647640 (E_RNA) where: Base-Base interactions energy: -285.478 where: short stacking energy: -120.276 Base-Backbone interact. energy: -0.521 local terms energy: -129.648951 where: bonds (distance) C4'-P energy: -23.907 bonds (distance) P-C4' energy: -27.465 flat angles C4'-P-C4' energy: -28.257 flat angles P-C4'-P energy: -14.211 tors. eta vs tors. theta energy: -35.809 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: 7, replica: 1 ===================================== Write number: 251 Temperature: 1.200000 Total energy: -424.648284 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -424.648284 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -424.899391 (E_RNA) where: Base-Base interactions energy: -298.646 where: short stacking energy: -130.044 Base-Backbone interact. energy: -0.058 local terms energy: -126.196200 where: bonds (distance) C4'-P energy: -18.446 bonds (distance) P-C4' energy: -24.983 flat angles C4'-P-C4' energy: -29.224 flat angles P-C4'-P energy: -12.794 tors. eta vs tors. theta energy: -40.750 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: 8 ===================================== Write number: 251 Temperature: 1.250000 Total energy: -390.721894 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -390.721894 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -391.347824 (E_RNA) where: Base-Base interactions energy: -272.580 where: short stacking energy: -116.097 Base-Backbone interact. energy: -0.222 local terms energy: -118.545195 where: bonds (distance) C4'-P energy: -18.836 bonds (distance) P-C4' energy: -26.970 flat angles C4'-P-C4' energy: -27.834 flat angles P-C4'-P energy: -12.570 tors. eta vs tors. theta energy: -32.336 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: 251 Temperature: 1.300000 Total energy: -379.705039 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -379.705039 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -380.117707 (E_RNA) where: Base-Base interactions energy: -241.564 where: short stacking energy: -123.374 Base-Backbone interact. energy: -0.651 local terms energy: -137.902522 where: bonds (distance) C4'-P energy: -24.949 bonds (distance) P-C4' energy: -29.606 flat angles C4'-P-C4' energy: -30.005 flat angles P-C4'-P energy: -18.009 tors. eta vs tors. theta energy: -35.333 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: 7 ===================================== Write number: 251 Temperature: 1.350000 Total energy: -365.376872 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -365.376872 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -365.746143 (E_RNA) where: Base-Base interactions energy: -240.228 where: short stacking energy: -104.277 Base-Backbone interact. energy: 0.595 local terms energy: -126.113103 where: bonds (distance) C4'-P energy: -27.735 bonds (distance) P-C4' energy: -24.014 flat angles C4'-P-C4' energy: -21.172 flat angles P-C4'-P energy: -19.734 tors. eta vs tors. theta energy: -33.458 Dist. restrs. and SS energy: 0.369 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 252 Temperature: 0.900000 Total energy: -476.401252 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.401252 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -476.472754 (E_RNA) where: Base-Base interactions energy: -331.496 where: short stacking energy: -147.995 Base-Backbone interact. energy: -0.477 local terms energy: -144.500213 where: bonds (distance) C4'-P energy: -24.920 bonds (distance) P-C4' energy: -24.919 flat angles C4'-P-C4' energy: -29.374 flat angles P-C4'-P energy: -22.858 tors. eta vs tors. theta energy: -42.429 Dist. restrs. and SS energy: 0.072 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 252 Temperature: 0.950000 Total energy: -480.604150 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.604150 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.896109 (E_RNA) where: Base-Base interactions energy: -327.087 where: short stacking energy: -139.809 Base-Backbone interact. energy: -0.511 local terms energy: -153.298263 where: bonds (distance) C4'-P energy: -24.658 bonds (distance) P-C4' energy: -31.066 flat angles C4'-P-C4' energy: -34.254 flat angles P-C4'-P energy: -24.232 tors. eta vs tors. theta energy: -39.088 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: 3, replica: 2 ===================================== Write number: 252 Temperature: 1.000000 Total energy: -474.414375 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -474.414375 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -474.462702 (E_RNA) where: Base-Base interactions energy: -327.259 where: short stacking energy: -131.733 Base-Backbone interact. energy: -0.328 local terms energy: -146.875841 where: bonds (distance) C4'-P energy: -24.825 bonds (distance) P-C4' energy: -27.864 flat angles C4'-P-C4' energy: -32.103 flat angles P-C4'-P energy: -22.228 tors. eta vs tors. theta energy: -39.856 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: 9 ===================================== Write number: 252 Temperature: 1.050000 Total energy: -450.084871 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -450.084871 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -450.428177 (E_RNA) where: Base-Base interactions energy: -305.087 where: short stacking energy: -147.091 Base-Backbone interact. energy: -0.006 local terms energy: -145.335137 where: bonds (distance) C4'-P energy: -24.157 bonds (distance) P-C4' energy: -25.904 flat angles C4'-P-C4' energy: -31.132 flat angles P-C4'-P energy: -21.732 tors. eta vs tors. theta energy: -42.410 Dist. restrs. and SS energy: 0.343 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 252 Temperature: 1.100000 Total energy: -443.672673 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -443.672673 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -443.720297 (E_RNA) where: Base-Base interactions energy: -308.521 where: short stacking energy: -147.386 Base-Backbone interact. energy: -0.203 local terms energy: -134.996335 where: bonds (distance) C4'-P energy: -23.505 bonds (distance) P-C4' energy: -24.370 flat angles C4'-P-C4' energy: -27.843 flat angles P-C4'-P energy: -20.184 tors. eta vs tors. theta energy: -39.093 Dist. restrs. and SS energy: 0.048 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 252 Temperature: 1.150000 Total energy: -411.338821 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -411.338821 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -411.741669 (E_RNA) where: Base-Base interactions energy: -283.535 where: short stacking energy: -122.213 Base-Backbone interact. energy: 1.340 local terms energy: -129.547274 where: bonds (distance) C4'-P energy: -21.046 bonds (distance) P-C4' energy: -28.698 flat angles C4'-P-C4' energy: -29.658 flat angles P-C4'-P energy: -12.534 tors. eta vs tors. theta energy: -37.610 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: 1 ===================================== Write number: 252 Temperature: 1.200000 Total energy: -441.579627 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -441.579627 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -441.819189 (E_RNA) where: Base-Base interactions energy: -305.963 where: short stacking energy: -134.429 Base-Backbone interact. energy: -0.944 local terms energy: -134.913042 where: bonds (distance) C4'-P energy: -21.886 bonds (distance) P-C4' energy: -25.047 flat angles C4'-P-C4' energy: -30.092 flat angles P-C4'-P energy: -19.657 tors. eta vs tors. theta energy: -38.231 Dist. restrs. and SS energy: 0.240 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 252 Temperature: 1.250000 Total energy: -382.439510 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -382.439510 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -382.606997 (E_RNA) where: Base-Base interactions energy: -257.353 where: short stacking energy: -121.507 Base-Backbone interact. energy: -0.163 local terms energy: -125.090725 where: bonds (distance) C4'-P energy: -24.537 bonds (distance) P-C4' energy: -25.596 flat angles C4'-P-C4' energy: -31.159 flat angles P-C4'-P energy: -11.843 tors. eta vs tors. theta energy: -31.955 Dist. restrs. and SS energy: 0.167 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 252 Temperature: 1.300000 Total energy: -406.521718 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -406.521718 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -407.126353 (E_RNA) where: Base-Base interactions energy: -278.757 where: short stacking energy: -130.681 Base-Backbone interact. energy: -0.158 local terms energy: -128.211211 where: bonds (distance) C4'-P energy: -20.641 bonds (distance) P-C4' energy: -22.139 flat angles C4'-P-C4' energy: -29.298 flat angles P-C4'-P energy: -14.920 tors. eta vs tors. theta energy: -41.214 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: 10, replica: 7 ===================================== Write number: 252 Temperature: 1.350000 Total energy: -353.488972 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -353.488972 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -354.220654 (E_RNA) where: Base-Base interactions energy: -233.051 where: short stacking energy: -112.906 Base-Backbone interact. energy: -0.210 local terms energy: -120.959963 where: bonds (distance) C4'-P energy: -22.806 bonds (distance) P-C4' energy: -27.454 flat angles C4'-P-C4' energy: -20.186 flat angles P-C4'-P energy: -18.886 tors. eta vs tors. theta energy: -31.628 Dist. restrs. and SS energy: 0.732 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 253 Temperature: 0.900000 Total energy: -475.048740 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -475.048740 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -475.108804 (E_RNA) where: Base-Base interactions energy: -329.199 where: short stacking energy: -146.338 Base-Backbone interact. energy: -0.351 local terms energy: -145.558852 where: bonds (distance) C4'-P energy: -27.462 bonds (distance) P-C4' energy: -29.107 flat angles C4'-P-C4' energy: -26.601 flat angles P-C4'-P energy: -20.897 tors. eta vs tors. theta energy: -41.492 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: 4 ===================================== Write number: 253 Temperature: 0.950000 Total energy: -461.906327 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -461.906327 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -461.914684 (E_RNA) where: Base-Base interactions energy: -323.271 where: short stacking energy: -140.763 Base-Backbone interact. energy: -0.477 local terms energy: -138.166696 where: bonds (distance) C4'-P energy: -19.506 bonds (distance) P-C4' energy: -28.149 flat angles C4'-P-C4' energy: -28.114 flat angles P-C4'-P energy: -21.474 tors. eta vs tors. theta energy: -40.923 Dist. restrs. and SS energy: 0.008 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 253 Temperature: 1.000000 Total energy: -476.442548 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.442548 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -476.779184 (E_RNA) where: Base-Base interactions energy: -329.745 where: short stacking energy: -136.527 Base-Backbone interact. energy: -0.522 local terms energy: -146.511889 where: bonds (distance) C4'-P energy: -27.695 bonds (distance) P-C4' energy: -29.379 flat angles C4'-P-C4' energy: -28.730 flat angles P-C4'-P energy: -22.659 tors. eta vs tors. theta energy: -38.049 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: 253 Temperature: 1.050000 Total energy: -442.390724 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -442.390724 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -442.469180 (E_RNA) where: Base-Base interactions energy: -311.350 where: short stacking energy: -144.381 Base-Backbone interact. energy: -0.101 local terms energy: -131.017976 where: bonds (distance) C4'-P energy: -17.755 bonds (distance) P-C4' energy: -26.648 flat angles C4'-P-C4' energy: -29.085 flat angles P-C4'-P energy: -19.141 tors. eta vs tors. theta energy: -38.388 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: 253 Temperature: 1.100000 Total energy: -450.107251 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -450.107251 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -450.445291 (E_RNA) where: Base-Base interactions energy: -303.805 where: short stacking energy: -144.909 Base-Backbone interact. energy: -1.020 local terms energy: -145.620074 where: bonds (distance) C4'-P energy: -22.474 bonds (distance) P-C4' energy: -26.449 flat angles C4'-P-C4' energy: -32.882 flat angles P-C4'-P energy: -19.873 tors. eta vs tors. theta energy: -43.942 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: 6, replica: 1 ===================================== Write number: 253 Temperature: 1.150000 Total energy: -427.482309 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -427.482309 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -427.974363 (E_RNA) where: Base-Base interactions energy: -306.152 where: short stacking energy: -128.695 Base-Backbone interact. energy: 0.364 local terms energy: -122.187193 where: bonds (distance) C4'-P energy: -25.284 bonds (distance) P-C4' energy: -23.899 flat angles C4'-P-C4' energy: -25.143 flat angles P-C4'-P energy: -15.507 tors. eta vs tors. theta energy: -32.354 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: 6 ===================================== Write number: 253 Temperature: 1.200000 Total energy: -371.876831 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -371.876831 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -373.878194 (E_RNA) where: Base-Base interactions energy: -256.969 where: short stacking energy: -104.337 Base-Backbone interact. energy: -0.389 local terms energy: -116.520144 where: bonds (distance) C4'-P energy: -23.166 bonds (distance) P-C4' energy: -22.350 flat angles C4'-P-C4' energy: -23.181 flat angles P-C4'-P energy: -17.499 tors. eta vs tors. theta energy: -30.324 Dist. restrs. and SS energy: 2.001 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 253 Temperature: 1.250000 Total energy: -401.168414 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -401.168414 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -401.605035 (E_RNA) where: Base-Base interactions energy: -269.543 where: short stacking energy: -125.165 Base-Backbone interact. energy: 0.419 local terms energy: -132.481277 where: bonds (distance) C4'-P energy: -21.330 bonds (distance) P-C4' energy: -23.302 flat angles C4'-P-C4' energy: -27.778 flat angles P-C4'-P energy: -18.243 tors. eta vs tors. theta energy: -41.828 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: 8 ===================================== Write number: 253 Temperature: 1.300000 Total energy: -355.847134 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -355.847134 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -356.169407 (E_RNA) where: Base-Base interactions energy: -237.826 where: short stacking energy: -102.776 Base-Backbone interact. energy: -0.290 local terms energy: -118.052865 where: bonds (distance) C4'-P energy: -29.250 bonds (distance) P-C4' energy: -18.405 flat angles C4'-P-C4' energy: -17.897 flat angles P-C4'-P energy: -20.236 tors. eta vs tors. theta energy: -32.265 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: 7 ===================================== Write number: 253 Temperature: 1.350000 Total energy: -392.479092 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -392.479092 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -393.259411 (E_RNA) where: Base-Base interactions energy: -267.160 where: short stacking energy: -121.209 Base-Backbone interact. energy: -0.966 local terms energy: -125.133928 where: bonds (distance) C4'-P energy: -17.861 bonds (distance) P-C4' energy: -26.253 flat angles C4'-P-C4' energy: -28.343 flat angles P-C4'-P energy: -16.576 tors. eta vs tors. theta energy: -36.102 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: 1, replica: 4 ===================================== Write number: 254 Temperature: 0.900000 Total energy: -482.614347 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -482.614347 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.681648 (E_RNA) where: Base-Base interactions energy: -333.354 where: short stacking energy: -151.404 Base-Backbone interact. energy: -0.133 local terms energy: -149.194899 where: bonds (distance) C4'-P energy: -25.413 bonds (distance) P-C4' energy: -26.488 flat angles C4'-P-C4' energy: -32.684 flat angles P-C4'-P energy: -23.512 tors. eta vs tors. theta energy: -41.098 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: 5 ===================================== Write number: 254 Temperature: 0.950000 Total energy: -464.743813 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -464.743813 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -464.792198 (E_RNA) where: Base-Base interactions energy: -319.382 where: short stacking energy: -141.406 Base-Backbone interact. energy: -0.190 local terms energy: -145.219986 where: bonds (distance) C4'-P energy: -25.028 bonds (distance) P-C4' energy: -26.758 flat angles C4'-P-C4' energy: -30.530 flat angles P-C4'-P energy: -22.092 tors. eta vs tors. theta energy: -40.811 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: 10 ===================================== Write number: 254 Temperature: 1.000000 Total energy: -430.188492 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -430.188492 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -430.361290 (E_RNA) where: Base-Base interactions energy: -294.714 where: short stacking energy: -138.234 Base-Backbone interact. energy: -0.168 local terms energy: -135.479771 where: bonds (distance) C4'-P energy: -22.884 bonds (distance) P-C4' energy: -26.263 flat angles C4'-P-C4' energy: -27.390 flat angles P-C4'-P energy: -21.210 tors. eta vs tors. theta energy: -37.732 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: 2 ===================================== Write number: 254 Temperature: 1.050000 Total energy: -453.727319 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -453.727319 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -453.930517 (E_RNA) where: Base-Base interactions energy: -317.027 where: short stacking energy: -132.011 Base-Backbone interact. energy: -0.040 local terms energy: -136.863383 where: bonds (distance) C4'-P energy: -18.045 bonds (distance) P-C4' energy: -31.542 flat angles C4'-P-C4' energy: -28.950 flat angles P-C4'-P energy: -20.436 tors. eta vs tors. theta energy: -37.890 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: 9 ===================================== Write number: 254 Temperature: 1.100000 Total energy: -431.756574 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -431.756574 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -432.142820 (E_RNA) where: Base-Base interactions energy: -284.674 where: short stacking energy: -123.739 Base-Backbone interact. energy: -0.084 local terms energy: -147.384506 where: bonds (distance) C4'-P energy: -31.404 bonds (distance) P-C4' energy: -28.710 flat angles C4'-P-C4' energy: -28.351 flat angles P-C4'-P energy: -19.528 tors. eta vs tors. theta energy: -39.392 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: 6, replica: 1 ===================================== Write number: 254 Temperature: 1.150000 Total energy: -396.684051 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -396.684051 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -396.809362 (E_RNA) where: Base-Base interactions energy: -263.725 where: short stacking energy: -121.170 Base-Backbone interact. energy: -0.558 local terms energy: -132.526683 where: bonds (distance) C4'-P energy: -28.120 bonds (distance) P-C4' energy: -22.073 flat angles C4'-P-C4' energy: -24.554 flat angles P-C4'-P energy: -22.739 tors. eta vs tors. theta energy: -35.040 Dist. restrs. and SS energy: 0.125 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 254 Temperature: 1.200000 Total energy: -389.092277 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -389.092277 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -389.577331 (E_RNA) where: Base-Base interactions energy: -263.056 where: short stacking energy: -110.688 Base-Backbone interact. energy: -0.495 local terms energy: -126.027258 where: bonds (distance) C4'-P energy: -20.105 bonds (distance) P-C4' energy: -21.941 flat angles C4'-P-C4' energy: -25.303 flat angles P-C4'-P energy: -23.442 tors. eta vs tors. theta energy: -35.237 Dist. restrs. and SS energy: 0.485 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 254 Temperature: 1.250000 Total energy: -360.273660 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -360.273660 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -360.582247 (E_RNA) where: Base-Base interactions energy: -242.805 where: short stacking energy: -105.384 Base-Backbone interact. energy: -0.093 local terms energy: -117.684416 where: bonds (distance) C4'-P energy: -12.893 bonds (distance) P-C4' energy: -27.261 flat angles C4'-P-C4' energy: -27.011 flat angles P-C4'-P energy: -20.558 tors. eta vs tors. theta energy: -29.961 Dist. restrs. and SS energy: 0.309 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 254 Temperature: 1.300000 Total energy: -354.204596 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -354.204596 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -354.382894 (E_RNA) where: Base-Base interactions energy: -240.931 where: short stacking energy: -102.642 Base-Backbone interact. energy: 0.347 local terms energy: -113.799148 where: bonds (distance) C4'-P energy: -19.178 bonds (distance) P-C4' energy: -24.806 flat angles C4'-P-C4' energy: -23.543 flat angles P-C4'-P energy: -21.361 tors. eta vs tors. theta energy: -24.911 Dist. restrs. and SS energy: 0.178 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 254 Temperature: 1.350000 Total energy: -361.434282 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -361.434282 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -362.522523 (E_RNA) where: Base-Base interactions energy: -240.251 where: short stacking energy: -104.885 Base-Backbone interact. energy: -0.828 local terms energy: -121.443675 where: bonds (distance) C4'-P energy: -17.869 bonds (distance) P-C4' energy: -24.490 flat angles C4'-P-C4' energy: -24.652 flat angles P-C4'-P energy: -19.231 tors. eta vs tors. theta energy: -35.202 Dist. restrs. and SS energy: 1.088 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 255 Temperature: 0.900000 Total energy: -473.523139 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -473.523139 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -473.614928 (E_RNA) where: Base-Base interactions energy: -327.960 where: short stacking energy: -142.825 Base-Backbone interact. energy: -1.049 local terms energy: -144.606864 where: bonds (distance) C4'-P energy: -26.676 bonds (distance) P-C4' energy: -26.299 flat angles C4'-P-C4' energy: -30.313 flat angles P-C4'-P energy: -22.334 tors. eta vs tors. theta energy: -38.985 Dist. restrs. and SS energy: 0.092 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 255 Temperature: 0.950000 Total energy: -471.347450 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -471.347450 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -471.550661 (E_RNA) where: Base-Base interactions energy: -324.720 where: short stacking energy: -139.426 Base-Backbone interact. energy: -0.109 local terms energy: -146.721952 where: bonds (distance) C4'-P energy: -24.875 bonds (distance) P-C4' energy: -24.169 flat angles C4'-P-C4' energy: -32.880 flat angles P-C4'-P energy: -22.040 tors. eta vs tors. theta energy: -42.758 Dist. restrs. and SS energy: 0.203 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 255 Temperature: 1.000000 Total energy: -446.540966 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -446.540966 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -447.010189 (E_RNA) where: Base-Base interactions energy: -307.975 where: short stacking energy: -126.171 Base-Backbone interact. energy: -1.852 local terms energy: -137.182826 where: bonds (distance) C4'-P energy: -29.364 bonds (distance) P-C4' energy: -26.931 flat angles C4'-P-C4' energy: -26.296 flat angles P-C4'-P energy: -22.032 tors. eta vs tors. theta energy: -32.560 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: 4, replica: 2 ===================================== Write number: 255 Temperature: 1.050000 Total energy: -455.221053 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -455.221053 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -455.386292 (E_RNA) where: Base-Base interactions energy: -313.487 where: short stacking energy: -132.775 Base-Backbone interact. energy: -0.258 local terms energy: -141.641395 where: bonds (distance) C4'-P energy: -22.580 bonds (distance) P-C4' energy: -29.209 flat angles C4'-P-C4' energy: -31.113 flat angles P-C4'-P energy: -21.140 tors. eta vs tors. theta energy: -37.601 Dist. restrs. and SS energy: 0.165 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 255 Temperature: 1.100000 Total energy: -419.139629 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -419.139629 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -419.337758 (E_RNA) where: Base-Base interactions energy: -290.678 where: short stacking energy: -128.101 Base-Backbone interact. energy: -0.477 local terms energy: -128.182444 where: bonds (distance) C4'-P energy: -21.851 bonds (distance) P-C4' energy: -30.122 flat angles C4'-P-C4' energy: -25.005 flat angles P-C4'-P energy: -14.707 tors. eta vs tors. theta energy: -36.497 Dist. restrs. and SS energy: 0.198 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 255 Temperature: 1.150000 Total energy: -396.351588 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -396.351588 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -399.340905 (E_RNA) where: Base-Base interactions energy: -262.510 where: short stacking energy: -122.329 Base-Backbone interact. energy: -0.127 local terms energy: -136.704150 where: bonds (distance) C4'-P energy: -23.716 bonds (distance) P-C4' energy: -26.688 flat angles C4'-P-C4' energy: -22.306 flat angles P-C4'-P energy: -22.991 tors. eta vs tors. theta energy: -41.003 Dist. restrs. and SS energy: 2.989 (S_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: 255 Temperature: 1.200000 Total energy: -393.883673 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -393.883673 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -394.203721 (E_RNA) where: Base-Base interactions energy: -260.600 where: short stacking energy: -124.409 Base-Backbone interact. energy: -0.393 local terms energy: -133.210877 where: bonds (distance) C4'-P energy: -25.223 bonds (distance) P-C4' energy: -27.105 flat angles C4'-P-C4' energy: -29.012 flat angles P-C4'-P energy: -19.274 tors. eta vs tors. theta energy: -32.596 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: 8, replica: 6 ===================================== Write number: 255 Temperature: 1.250000 Total energy: -372.133347 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -372.133347 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -374.607626 (E_RNA) where: Base-Base interactions energy: -259.135 where: short stacking energy: -125.994 Base-Backbone interact. energy: -0.450 local terms energy: -115.022283 where: bonds (distance) C4'-P energy: -22.341 bonds (distance) P-C4' energy: -16.200 flat angles C4'-P-C4' energy: -28.525 flat angles P-C4'-P energy: -13.678 tors. eta vs tors. theta energy: -34.278 Dist. restrs. and SS energy: 2.474 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 255 Temperature: 1.300000 Total energy: -370.137056 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -370.137056 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -370.403673 (E_RNA) where: Base-Base interactions energy: -257.452 where: short stacking energy: -117.626 Base-Backbone interact. energy: 0.494 local terms energy: -113.445813 where: bonds (distance) C4'-P energy: -19.786 bonds (distance) P-C4' energy: -20.894 flat angles C4'-P-C4' energy: -24.378 flat angles P-C4'-P energy: -14.344 tors. eta vs tors. theta energy: -34.043 Dist. restrs. and SS energy: 0.267 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 255 Temperature: 1.350000 Total energy: -362.545509 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -362.545509 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -362.995976 (E_RNA) where: Base-Base interactions energy: -234.851 where: short stacking energy: -109.838 Base-Backbone interact. energy: -0.827 local terms energy: -127.317969 where: bonds (distance) C4'-P energy: -26.726 bonds (distance) P-C4' energy: -28.615 flat angles C4'-P-C4' energy: -26.277 flat angles P-C4'-P energy: -14.313 tors. eta vs tors. theta energy: -31.387 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: 1, replica: 5 ===================================== Write number: 256 Temperature: 0.900000 Total energy: -486.451891 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.451891 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.498726 (E_RNA) where: Base-Base interactions energy: -325.384 where: short stacking energy: -142.925 Base-Backbone interact. energy: 0.050 local terms energy: -161.164547 where: bonds (distance) C4'-P energy: -28.875 bonds (distance) P-C4' energy: -28.248 flat angles C4'-P-C4' energy: -34.117 flat angles P-C4'-P energy: -26.910 tors. eta vs tors. theta energy: -43.015 Dist. restrs. and SS energy: 0.047 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 256 Temperature: 0.950000 Total energy: -474.027889 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -474.027889 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -474.100116 (E_RNA) where: Base-Base interactions energy: -321.861 where: short stacking energy: -131.698 Base-Backbone interact. energy: -0.137 local terms energy: -152.101989 where: bonds (distance) C4'-P energy: -29.371 bonds (distance) P-C4' energy: -29.939 flat angles C4'-P-C4' energy: -29.274 flat angles P-C4'-P energy: -23.733 tors. eta vs tors. theta energy: -39.785 Dist. restrs. and SS energy: 0.072 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 256 Temperature: 1.000000 Total energy: -461.572056 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -461.572056 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -461.624553 (E_RNA) where: Base-Base interactions energy: -323.758 where: short stacking energy: -139.375 Base-Backbone interact. energy: -0.125 local terms energy: -137.742232 where: bonds (distance) C4'-P energy: -24.009 bonds (distance) P-C4' energy: -28.008 flat angles C4'-P-C4' energy: -27.187 flat angles P-C4'-P energy: -22.827 tors. eta vs tors. theta energy: -35.712 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: 256 Temperature: 1.050000 Total energy: -439.042432 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -439.042432 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -439.125108 (E_RNA) where: Base-Base interactions energy: -305.737 where: short stacking energy: -124.705 Base-Backbone interact. energy: -0.161 local terms energy: -133.226857 where: bonds (distance) C4'-P energy: -25.459 bonds (distance) P-C4' energy: -19.562 flat angles C4'-P-C4' energy: -28.728 flat angles P-C4'-P energy: -23.583 tors. eta vs tors. theta energy: -35.895 Dist. restrs. and SS energy: 0.083 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 256 Temperature: 1.100000 Total energy: -447.289326 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -447.289326 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -447.357301 (E_RNA) where: Base-Base interactions energy: -310.896 where: short stacking energy: -129.543 Base-Backbone interact. energy: -0.089 local terms energy: -136.372527 where: bonds (distance) C4'-P energy: -27.995 bonds (distance) P-C4' energy: -22.667 flat angles C4'-P-C4' energy: -23.529 flat angles P-C4'-P energy: -22.067 tors. eta vs tors. theta energy: -40.114 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: 256 Temperature: 1.150000 Total energy: -403.587219 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -403.587219 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -404.059079 (E_RNA) where: Base-Base interactions energy: -268.363 where: short stacking energy: -126.775 Base-Backbone interact. energy: -0.024 local terms energy: -135.672504 where: bonds (distance) C4'-P energy: -24.383 bonds (distance) P-C4' energy: -30.407 flat angles C4'-P-C4' energy: -28.668 flat angles P-C4'-P energy: -16.485 tors. eta vs tors. theta energy: -35.730 Dist. restrs. and SS energy: 0.472 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 256 Temperature: 1.200000 Total energy: -379.381068 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -379.381068 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -380.026258 (E_RNA) where: Base-Base interactions energy: -242.256 where: short stacking energy: -104.526 Base-Backbone interact. energy: -0.758 local terms energy: -137.011618 where: bonds (distance) C4'-P energy: -30.090 bonds (distance) P-C4' energy: -27.793 flat angles C4'-P-C4' energy: -26.443 flat angles P-C4'-P energy: -19.040 tors. eta vs tors. theta energy: -33.645 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: 8, replica: 6 ===================================== Write number: 256 Temperature: 1.250000 Total energy: -361.410058 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -361.410058 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -361.921872 (E_RNA) where: Base-Base interactions energy: -231.410 where: short stacking energy: -115.954 Base-Backbone interact. energy: -0.643 local terms energy: -129.868510 where: bonds (distance) C4'-P energy: -21.103 bonds (distance) P-C4' energy: -29.354 flat angles C4'-P-C4' energy: -26.186 flat angles P-C4'-P energy: -16.031 tors. eta vs tors. theta energy: -37.195 Dist. restrs. and SS energy: 0.512 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 256 Temperature: 1.300000 Total energy: -346.765441 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -346.765441 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -347.043680 (E_RNA) where: Base-Base interactions energy: -230.759 where: short stacking energy: -107.746 Base-Backbone interact. energy: 1.011 local terms energy: -117.295938 where: bonds (distance) C4'-P energy: -23.574 bonds (distance) P-C4' energy: -18.528 flat angles C4'-P-C4' energy: -28.455 flat angles P-C4'-P energy: -15.662 tors. eta vs tors. theta energy: -31.077 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: 7 ===================================== Write number: 256 Temperature: 1.350000 Total energy: -390.915915 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -390.915915 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -391.118101 (E_RNA) where: Base-Base interactions energy: -268.370 where: short stacking energy: -132.088 Base-Backbone interact. energy: 0.312 local terms energy: -123.060350 where: bonds (distance) C4'-P energy: -20.745 bonds (distance) P-C4' energy: -22.301 flat angles C4'-P-C4' energy: -28.741 flat angles P-C4'-P energy: -11.671 tors. eta vs tors. theta energy: -39.602 Dist. restrs. and SS energy: 0.202 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 257 Temperature: 0.900000 Total energy: -472.520596 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -472.520596 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -472.963428 (E_RNA) where: Base-Base interactions energy: -322.463 where: short stacking energy: -138.976 Base-Backbone interact. energy: 0.154 local terms energy: -150.655294 where: bonds (distance) C4'-P energy: -25.741 bonds (distance) P-C4' energy: -29.340 flat angles C4'-P-C4' energy: -33.082 flat angles P-C4'-P energy: -21.734 tors. eta vs tors. theta energy: -40.757 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: 2, replica: 2 ===================================== Write number: 257 Temperature: 0.950000 Total energy: -462.061050 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -462.061050 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -462.509078 (E_RNA) where: Base-Base interactions energy: -316.302 where: short stacking energy: -136.697 Base-Backbone interact. energy: -0.458 local terms energy: -145.748934 where: bonds (distance) C4'-P energy: -19.029 bonds (distance) P-C4' energy: -31.429 flat angles C4'-P-C4' energy: -30.636 flat angles P-C4'-P energy: -24.598 tors. eta vs tors. theta energy: -40.058 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: 3, replica: 4 ===================================== Write number: 257 Temperature: 1.000000 Total energy: -458.047739 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -458.047739 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -458.102059 (E_RNA) where: Base-Base interactions energy: -324.764 where: short stacking energy: -141.682 Base-Backbone interact. energy: -0.096 local terms energy: -133.241567 where: bonds (distance) C4'-P energy: -20.542 bonds (distance) P-C4' energy: -24.764 flat angles C4'-P-C4' energy: -27.149 flat angles P-C4'-P energy: -21.588 tors. eta vs tors. theta energy: -39.199 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: 3 ===================================== Write number: 257 Temperature: 1.050000 Total energy: -459.230564 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -459.230564 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -459.341151 (E_RNA) where: Base-Base interactions energy: -323.065 where: short stacking energy: -134.929 Base-Backbone interact. energy: -0.093 local terms energy: -136.182824 where: bonds (distance) C4'-P energy: -26.635 bonds (distance) P-C4' energy: -26.408 flat angles C4'-P-C4' energy: -26.561 flat angles P-C4'-P energy: -15.796 tors. eta vs tors. theta energy: -40.782 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: 10 ===================================== Write number: 257 Temperature: 1.100000 Total energy: -421.076672 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -421.076672 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -421.351105 (E_RNA) where: Base-Base interactions energy: -292.390 where: short stacking energy: -122.961 Base-Backbone interact. energy: -0.362 local terms energy: -128.599081 where: bonds (distance) C4'-P energy: -26.216 bonds (distance) P-C4' energy: -22.671 flat angles C4'-P-C4' energy: -23.066 flat angles P-C4'-P energy: -19.268 tors. eta vs tors. theta energy: -37.378 Dist. restrs. and SS energy: 0.274 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 257 Temperature: 1.150000 Total energy: -397.892617 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -397.892617 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -398.109808 (E_RNA) where: Base-Base interactions energy: -264.326 where: short stacking energy: -122.098 Base-Backbone interact. energy: 2.756 local terms energy: -136.539415 where: bonds (distance) C4'-P energy: -28.892 bonds (distance) P-C4' energy: -26.048 flat angles C4'-P-C4' energy: -31.354 flat angles P-C4'-P energy: -12.652 tors. eta vs tors. theta energy: -37.594 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: 1 ===================================== Write number: 257 Temperature: 1.200000 Total energy: -373.824580 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -373.824580 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -374.734123 (E_RNA) where: Base-Base interactions energy: -245.762 where: short stacking energy: -121.287 Base-Backbone interact. energy: -0.094 local terms energy: -128.878706 where: bonds (distance) C4'-P energy: -25.043 bonds (distance) P-C4' energy: -20.183 flat angles C4'-P-C4' energy: -29.340 flat angles P-C4'-P energy: -19.136 tors. eta vs tors. theta energy: -35.177 Dist. restrs. and SS energy: 0.910 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 257 Temperature: 1.250000 Total energy: -346.704915 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -346.704915 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -348.134596 (E_RNA) where: Base-Base interactions energy: -238.327 where: short stacking energy: -111.364 Base-Backbone interact. energy: -0.286 local terms energy: -109.521032 where: bonds (distance) C4'-P energy: -21.724 bonds (distance) P-C4' energy: -25.440 flat angles C4'-P-C4' energy: -18.248 flat angles P-C4'-P energy: -11.824 tors. eta vs tors. theta energy: -32.285 Dist. restrs. and SS energy: 1.430 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 257 Temperature: 1.300000 Total energy: -370.864135 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -370.864135 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -371.006128 (E_RNA) where: Base-Base interactions energy: -256.136 where: short stacking energy: -120.365 Base-Backbone interact. energy: -0.517 local terms energy: -114.353725 where: bonds (distance) C4'-P energy: -21.317 bonds (distance) P-C4' energy: -22.149 flat angles C4'-P-C4' energy: -25.755 flat angles P-C4'-P energy: -15.048 tors. eta vs tors. theta energy: -30.085 Dist. restrs. and SS energy: 0.142 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 257 Temperature: 1.350000 Total energy: -365.185119 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -365.185119 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -365.647498 (E_RNA) where: Base-Base interactions energy: -246.264 where: short stacking energy: -121.104 Base-Backbone interact. energy: -0.176 local terms energy: -119.207394 where: bonds (distance) C4'-P energy: -20.003 bonds (distance) P-C4' energy: -26.892 flat angles C4'-P-C4' energy: -22.034 flat angles P-C4'-P energy: -14.918 tors. eta vs tors. theta energy: -35.359 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: 1, replica: 5 ===================================== Write number: 258 Temperature: 0.900000 Total energy: -481.347124 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.347124 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.736234 (E_RNA) where: Base-Base interactions energy: -332.065 where: short stacking energy: -144.438 Base-Backbone interact. energy: -0.676 local terms energy: -148.995996 where: bonds (distance) C4'-P energy: -24.118 bonds (distance) P-C4' energy: -25.733 flat angles C4'-P-C4' energy: -33.152 flat angles P-C4'-P energy: -23.087 tors. eta vs tors. theta energy: -42.905 Dist. restrs. and SS energy: 0.389 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 258 Temperature: 0.950000 Total energy: -469.698785 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -469.698785 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -471.029213 (E_RNA) where: Base-Base interactions energy: -330.627 where: short stacking energy: -145.752 Base-Backbone interact. energy: -0.220 local terms energy: -140.182282 where: bonds (distance) C4'-P energy: -22.926 bonds (distance) P-C4' energy: -24.542 flat angles C4'-P-C4' energy: -30.509 flat angles P-C4'-P energy: -25.173 tors. eta vs tors. theta energy: -37.031 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: 3 ===================================== Write number: 258 Temperature: 1.000000 Total energy: -455.232463 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -455.232463 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -456.824910 (E_RNA) where: Base-Base interactions energy: -321.921 where: short stacking energy: -134.432 Base-Backbone interact. energy: -0.037 local terms energy: -134.866545 where: bonds (distance) C4'-P energy: -22.905 bonds (distance) P-C4' energy: -24.841 flat angles C4'-P-C4' energy: -27.533 flat angles P-C4'-P energy: -19.785 tors. eta vs tors. theta energy: -39.803 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: 4 ===================================== Write number: 258 Temperature: 1.050000 Total energy: -456.288308 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -456.288308 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -456.456441 (E_RNA) where: Base-Base interactions energy: -315.395 where: short stacking energy: -137.977 Base-Backbone interact. energy: 0.621 local terms energy: -141.682678 where: bonds (distance) C4'-P energy: -21.037 bonds (distance) P-C4' energy: -25.666 flat angles C4'-P-C4' energy: -30.286 flat angles P-C4'-P energy: -24.050 tors. eta vs tors. theta energy: -40.644 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: 258 Temperature: 1.100000 Total energy: -412.345978 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -412.345978 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -412.683284 (E_RNA) where: Base-Base interactions energy: -278.633 where: short stacking energy: -119.526 Base-Backbone interact. energy: -0.626 local terms energy: -133.424698 where: bonds (distance) C4'-P energy: -26.945 bonds (distance) P-C4' energy: -26.677 flat angles C4'-P-C4' energy: -29.398 flat angles P-C4'-P energy: -15.953 tors. eta vs tors. theta energy: -34.452 Dist. restrs. and SS energy: 0.337 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 258 Temperature: 1.150000 Total energy: -403.348942 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -403.348942 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -403.779180 (E_RNA) where: Base-Base interactions energy: -275.175 where: short stacking energy: -124.690 Base-Backbone interact. energy: -0.095 local terms energy: -128.508678 where: bonds (distance) C4'-P energy: -27.736 bonds (distance) P-C4' energy: -19.631 flat angles C4'-P-C4' energy: -24.381 flat angles P-C4'-P energy: -19.596 tors. eta vs tors. theta energy: -37.165 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: 1 ===================================== Write number: 258 Temperature: 1.200000 Total energy: -363.597323 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -363.597323 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -363.894524 (E_RNA) where: Base-Base interactions energy: -243.897 where: short stacking energy: -120.207 Base-Backbone interact. energy: 0.574 local terms energy: -120.571565 where: bonds (distance) C4'-P energy: -26.389 bonds (distance) P-C4' energy: -25.933 flat angles C4'-P-C4' energy: -27.700 flat angles P-C4'-P energy: -13.761 tors. eta vs tors. theta energy: -26.789 Dist. restrs. and SS energy: 0.297 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 258 Temperature: 1.250000 Total energy: -364.574442 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -364.574442 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -364.945813 (E_RNA) where: Base-Base interactions energy: -240.839 where: short stacking energy: -117.325 Base-Backbone interact. energy: -0.610 local terms energy: -123.497480 where: bonds (distance) C4'-P energy: -16.631 bonds (distance) P-C4' energy: -21.716 flat angles C4'-P-C4' energy: -26.150 flat angles P-C4'-P energy: -24.046 tors. eta vs tors. theta energy: -34.956 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: 9, replica: 7 ===================================== Write number: 258 Temperature: 1.300000 Total energy: -375.471378 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -375.471378 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -376.851664 (E_RNA) where: Base-Base interactions energy: -252.171 where: short stacking energy: -105.275 Base-Backbone interact. energy: -0.202 local terms energy: -124.478886 where: bonds (distance) C4'-P energy: -23.875 bonds (distance) P-C4' energy: -17.268 flat angles C4'-P-C4' energy: -25.347 flat angles P-C4'-P energy: -22.492 tors. eta vs tors. theta energy: -35.497 Dist. restrs. and SS energy: 1.380 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 258 Temperature: 1.350000 Total energy: -355.007330 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -355.007330 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -355.575444 (E_RNA) where: Base-Base interactions energy: -243.654 where: short stacking energy: -123.046 Base-Backbone interact. energy: -0.181 local terms energy: -111.740104 where: bonds (distance) C4'-P energy: -13.001 bonds (distance) P-C4' energy: -22.209 flat angles C4'-P-C4' energy: -30.714 flat angles P-C4'-P energy: -12.332 tors. eta vs tors. theta energy: -33.484 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: 5 ===================================== Write number: 259 Temperature: 0.900000 Total energy: -481.306344 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.306344 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.433712 (E_RNA) where: Base-Base interactions energy: -336.920 where: short stacking energy: -148.331 Base-Backbone interact. energy: -0.595 local terms energy: -143.918101 where: bonds (distance) C4'-P energy: -23.702 bonds (distance) P-C4' energy: -25.972 flat angles C4'-P-C4' energy: -30.774 flat angles P-C4'-P energy: -24.032 tors. eta vs tors. theta energy: -39.439 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: 2 ===================================== Write number: 259 Temperature: 0.950000 Total energy: -464.469019 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -464.469019 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -465.435398 (E_RNA) where: Base-Base interactions energy: -324.881 where: short stacking energy: -148.301 Base-Backbone interact. energy: -0.168 local terms energy: -140.386304 where: bonds (distance) C4'-P energy: -26.180 bonds (distance) P-C4' energy: -22.085 flat angles C4'-P-C4' energy: -30.592 flat angles P-C4'-P energy: -20.776 tors. eta vs tors. theta energy: -40.753 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: 3, replica: 3 ===================================== Write number: 259 Temperature: 1.000000 Total energy: -459.762550 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -459.762550 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -459.937619 (E_RNA) where: Base-Base interactions energy: -317.828 where: short stacking energy: -140.011 Base-Backbone interact. energy: -1.123 local terms energy: -140.986362 where: bonds (distance) C4'-P energy: -26.248 bonds (distance) P-C4' energy: -28.247 flat angles C4'-P-C4' energy: -27.471 flat angles P-C4'-P energy: -19.615 tors. eta vs tors. theta energy: -39.405 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: 4 ===================================== Write number: 259 Temperature: 1.050000 Total energy: -437.879503 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -437.879503 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -439.099319 (E_RNA) where: Base-Base interactions energy: -290.314 where: short stacking energy: -141.278 Base-Backbone interact. energy: -0.503 local terms energy: -148.282235 where: bonds (distance) C4'-P energy: -24.510 bonds (distance) P-C4' energy: -28.540 flat angles C4'-P-C4' energy: -28.806 flat angles P-C4'-P energy: -23.360 tors. eta vs tors. theta energy: -43.067 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: 10 ===================================== Write number: 259 Temperature: 1.100000 Total energy: -396.883339 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -396.883339 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -397.237502 (E_RNA) where: Base-Base interactions energy: -261.455 where: short stacking energy: -130.860 Base-Backbone interact. energy: -0.589 local terms energy: -135.194036 where: bonds (distance) C4'-P energy: -23.862 bonds (distance) P-C4' energy: -24.425 flat angles C4'-P-C4' energy: -29.569 flat angles P-C4'-P energy: -19.063 tors. eta vs tors. theta energy: -38.274 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: 9 ===================================== Write number: 259 Temperature: 1.150000 Total energy: -406.386496 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -406.386496 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -409.046670 (E_RNA) where: Base-Base interactions energy: -276.452 where: short stacking energy: -121.219 Base-Backbone interact. energy: -1.023 local terms energy: -131.571458 where: bonds (distance) C4'-P energy: -28.950 bonds (distance) P-C4' energy: -20.931 flat angles C4'-P-C4' energy: -27.459 flat angles P-C4'-P energy: -16.574 tors. eta vs tors. theta energy: -37.657 Dist. restrs. and SS energy: 2.660 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 259 Temperature: 1.200000 Total energy: -404.422325 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -404.422325 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -404.620391 (E_RNA) where: Base-Base interactions energy: -266.062 where: short stacking energy: -121.714 Base-Backbone interact. energy: -1.576 local terms energy: -136.982973 where: bonds (distance) C4'-P energy: -28.427 bonds (distance) P-C4' energy: -24.495 flat angles C4'-P-C4' energy: -31.082 flat angles P-C4'-P energy: -19.510 tors. eta vs tors. theta energy: -33.469 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: 8, replica: 8 ===================================== Write number: 259 Temperature: 1.250000 Total energy: -361.369158 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -361.369158 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -361.832230 (E_RNA) where: Base-Base interactions energy: -242.042 where: short stacking energy: -113.618 Base-Backbone interact. energy: -0.824 local terms energy: -118.965902 where: bonds (distance) C4'-P energy: -19.469 bonds (distance) P-C4' energy: -23.377 flat angles C4'-P-C4' energy: -27.470 flat angles P-C4'-P energy: -17.753 tors. eta vs tors. theta energy: -30.897 Dist. restrs. and SS energy: 0.463 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 259 Temperature: 1.300000 Total energy: -368.620809 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -368.620809 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -369.018336 (E_RNA) where: Base-Base interactions energy: -262.064 where: short stacking energy: -122.290 Base-Backbone interact. energy: 2.148 local terms energy: -109.102326 where: bonds (distance) C4'-P energy: -15.237 bonds (distance) P-C4' energy: -22.710 flat angles C4'-P-C4' energy: -21.759 flat angles P-C4'-P energy: -15.509 tors. eta vs tors. theta energy: -33.888 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: 259 Temperature: 1.350000 Total energy: -351.655374 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -351.655374 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -352.695720 (E_RNA) where: Base-Base interactions energy: -230.980 where: short stacking energy: -104.673 Base-Backbone interact. energy: -0.423 local terms energy: -121.293290 where: bonds (distance) C4'-P energy: -16.727 bonds (distance) P-C4' energy: -29.284 flat angles C4'-P-C4' energy: -28.391 flat angles P-C4'-P energy: -18.854 tors. eta vs tors. theta energy: -28.037 Dist. restrs. and SS energy: 1.040 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 260 Temperature: 0.900000 Total energy: -480.828068 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.828068 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.349648 (E_RNA) where: Base-Base interactions energy: -332.194 where: short stacking energy: -144.107 Base-Backbone interact. energy: -0.529 local terms energy: -148.626462 where: bonds (distance) C4'-P energy: -27.078 bonds (distance) P-C4' energy: -25.229 flat angles C4'-P-C4' energy: -31.685 flat angles P-C4'-P energy: -25.155 tors. eta vs tors. theta energy: -39.479 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: 2, replica: 2 ===================================== Write number: 260 Temperature: 0.950000 Total energy: -459.002249 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -459.002249 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -459.032915 (E_RNA) where: Base-Base interactions energy: -316.790 where: short stacking energy: -137.557 Base-Backbone interact. energy: 0.281 local terms energy: -142.524201 where: bonds (distance) C4'-P energy: -26.444 bonds (distance) P-C4' energy: -31.649 flat angles C4'-P-C4' energy: -25.270 flat angles P-C4'-P energy: -19.876 tors. eta vs tors. theta energy: -39.285 Dist. restrs. and SS energy: 0.031 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 260 Temperature: 1.000000 Total energy: -455.712127 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -455.712127 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -455.818430 (E_RNA) where: Base-Base interactions energy: -318.532 where: short stacking energy: -147.117 Base-Backbone interact. energy: -0.478 local terms energy: -136.807652 where: bonds (distance) C4'-P energy: -23.690 bonds (distance) P-C4' energy: -20.654 flat angles C4'-P-C4' energy: -27.925 flat angles P-C4'-P energy: -23.161 tors. eta vs tors. theta energy: -41.378 Dist. restrs. and SS energy: 0.106 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 260 Temperature: 1.050000 Total energy: -431.098601 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -431.098601 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -431.501717 (E_RNA) where: Base-Base interactions energy: -296.329 where: short stacking energy: -127.386 Base-Backbone interact. energy: -0.060 local terms energy: -135.112917 where: bonds (distance) C4'-P energy: -21.533 bonds (distance) P-C4' energy: -28.702 flat angles C4'-P-C4' energy: -23.729 flat angles P-C4'-P energy: -21.177 tors. eta vs tors. theta energy: -39.971 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: 9 ===================================== Write number: 260 Temperature: 1.100000 Total energy: -444.541960 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -444.541960 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -444.912213 (E_RNA) where: Base-Base interactions energy: -312.015 where: short stacking energy: -131.873 Base-Backbone interact. energy: -0.364 local terms energy: -132.533262 where: bonds (distance) C4'-P energy: -26.378 bonds (distance) P-C4' energy: -24.286 flat angles C4'-P-C4' energy: -24.204 flat angles P-C4'-P energy: -20.390 tors. eta vs tors. theta energy: -37.275 Dist. restrs. and SS energy: 0.370 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 260 Temperature: 1.150000 Total energy: -379.283659 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -379.283659 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -379.628251 (E_RNA) where: Base-Base interactions energy: -248.423 where: short stacking energy: -120.768 Base-Backbone interact. energy: -0.341 local terms energy: -130.864094 where: bonds (distance) C4'-P energy: -22.512 bonds (distance) P-C4' energy: -22.474 flat angles C4'-P-C4' energy: -25.372 flat angles P-C4'-P energy: -25.589 tors. eta vs tors. theta energy: -34.918 Dist. restrs. and SS energy: 0.345 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 260 Temperature: 1.200000 Total energy: -372.865416 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -372.865416 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -372.896463 (E_RNA) where: Base-Base interactions energy: -257.125 where: short stacking energy: -130.249 Base-Backbone interact. energy: -0.035 local terms energy: -115.736676 where: bonds (distance) C4'-P energy: -19.833 bonds (distance) P-C4' energy: -22.851 flat angles C4'-P-C4' energy: -18.757 flat angles P-C4'-P energy: -17.028 tors. eta vs tors. theta energy: -37.267 Dist. restrs. and SS energy: 0.031 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 260 Temperature: 1.250000 Total energy: -401.513245 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -401.513245 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -401.705720 (E_RNA) where: Base-Base interactions energy: -278.544 where: short stacking energy: -128.731 Base-Backbone interact. energy: -0.948 local terms energy: -122.213574 where: bonds (distance) C4'-P energy: -21.771 bonds (distance) P-C4' energy: -21.508 flat angles C4'-P-C4' energy: -25.642 flat angles P-C4'-P energy: -15.840 tors. eta vs tors. theta energy: -37.453 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: 6 ===================================== Write number: 260 Temperature: 1.300000 Total energy: -381.407562 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -381.407562 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -381.848493 (E_RNA) where: Base-Base interactions energy: -269.202 where: short stacking energy: -119.205 Base-Backbone interact. energy: -0.719 local terms energy: -111.927489 where: bonds (distance) C4'-P energy: -15.320 bonds (distance) P-C4' energy: -24.070 flat angles C4'-P-C4' energy: -17.498 flat angles P-C4'-P energy: -15.521 tors. eta vs tors. theta energy: -39.519 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: 7 ===================================== Write number: 260 Temperature: 1.350000 Total energy: -347.409676 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -347.409676 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -348.295331 (E_RNA) where: Base-Base interactions energy: -234.219 where: short stacking energy: -118.444 Base-Backbone interact. energy: -0.092 local terms energy: -113.984510 where: bonds (distance) C4'-P energy: -15.284 bonds (distance) P-C4' energy: -25.150 flat angles C4'-P-C4' energy: -21.488 flat angles P-C4'-P energy: -19.495 tors. eta vs tors. theta energy: -32.568 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: 1, replica: 5 ===================================== Write number: 261 Temperature: 0.900000 Total energy: -484.812426 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.812426 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.867638 (E_RNA) where: Base-Base interactions energy: -343.195 where: short stacking energy: -146.966 Base-Backbone interact. energy: -0.833 local terms energy: -140.839319 where: bonds (distance) C4'-P energy: -25.721 bonds (distance) P-C4' energy: -27.844 flat angles C4'-P-C4' energy: -29.707 flat angles P-C4'-P energy: -15.968 tors. eta vs tors. theta energy: -41.599 Dist. restrs. and SS energy: 0.055 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 261 Temperature: 0.950000 Total energy: -456.993032 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -456.993032 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -457.068885 (E_RNA) where: Base-Base interactions energy: -306.566 where: short stacking energy: -144.969 Base-Backbone interact. energy: -0.417 local terms energy: -150.086396 where: bonds (distance) C4'-P energy: -29.977 bonds (distance) P-C4' energy: -29.500 flat angles C4'-P-C4' energy: -28.530 flat angles P-C4'-P energy: -17.376 tors. eta vs tors. theta energy: -44.705 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: 2 ===================================== Write number: 261 Temperature: 1.000000 Total energy: -454.694159 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -454.694159 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -455.000197 (E_RNA) where: Base-Base interactions energy: -317.268 where: short stacking energy: -141.468 Base-Backbone interact. energy: -0.624 local terms energy: -137.108405 where: bonds (distance) C4'-P energy: -22.453 bonds (distance) P-C4' energy: -31.823 flat angles C4'-P-C4' energy: -26.627 flat angles P-C4'-P energy: -18.021 tors. eta vs tors. theta energy: -38.185 Dist. restrs. and SS energy: 0.306 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 261 Temperature: 1.050000 Total energy: -454.703626 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -454.703626 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -456.121458 (E_RNA) where: Base-Base interactions energy: -310.369 where: short stacking energy: -138.781 Base-Backbone interact. energy: 0.407 local terms energy: -146.159440 where: bonds (distance) C4'-P energy: -23.931 bonds (distance) P-C4' energy: -27.646 flat angles C4'-P-C4' energy: -31.287 flat angles P-C4'-P energy: -19.502 tors. eta vs tors. theta energy: -43.794 Dist. restrs. and SS energy: 1.418 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 261 Temperature: 1.100000 Total energy: -425.699464 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -425.699464 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -425.797442 (E_RNA) where: Base-Base interactions energy: -290.874 where: short stacking energy: -129.950 Base-Backbone interact. energy: -0.384 local terms energy: -134.539686 where: bonds (distance) C4'-P energy: -26.864 bonds (distance) P-C4' energy: -21.508 flat angles C4'-P-C4' energy: -29.587 flat angles P-C4'-P energy: -20.146 tors. eta vs tors. theta energy: -36.435 Dist. restrs. and SS energy: 0.098 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 261 Temperature: 1.150000 Total energy: -405.943941 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -405.943941 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -406.488164 (E_RNA) where: Base-Base interactions energy: -279.628 where: short stacking energy: -114.570 Base-Backbone interact. energy: -0.446 local terms energy: -126.414449 where: bonds (distance) C4'-P energy: -20.378 bonds (distance) P-C4' energy: -27.072 flat angles C4'-P-C4' energy: -27.705 flat angles P-C4'-P energy: -21.603 tors. eta vs tors. theta energy: -29.655 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: 7, replica: 8 ===================================== Write number: 261 Temperature: 1.200000 Total energy: -373.321835 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -373.321835 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -373.484238 (E_RNA) where: Base-Base interactions energy: -247.031 where: short stacking energy: -114.618 Base-Backbone interact. energy: -1.018 local terms energy: -125.434854 where: bonds (distance) C4'-P energy: -19.944 bonds (distance) P-C4' energy: -21.732 flat angles C4'-P-C4' energy: -24.704 flat angles P-C4'-P energy: -23.372 tors. eta vs tors. theta energy: -35.683 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: 6 ===================================== Write number: 261 Temperature: 1.250000 Total energy: -366.371585 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -366.371585 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -366.756029 (E_RNA) where: Base-Base interactions energy: -249.783 where: short stacking energy: -108.707 Base-Backbone interact. energy: -0.202 local terms energy: -116.770912 where: bonds (distance) C4'-P energy: -25.327 bonds (distance) P-C4' energy: -23.111 flat angles C4'-P-C4' energy: -23.325 flat angles P-C4'-P energy: -13.364 tors. eta vs tors. theta energy: -31.644 Dist. restrs. and SS energy: 0.384 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 261 Temperature: 1.300000 Total energy: -354.389307 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -354.389307 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -355.405965 (E_RNA) where: Base-Base interactions energy: -244.902 where: short stacking energy: -115.067 Base-Backbone interact. energy: -0.300 local terms energy: -110.203766 where: bonds (distance) C4'-P energy: -23.987 bonds (distance) P-C4' energy: -24.674 flat angles C4'-P-C4' energy: -21.576 flat angles P-C4'-P energy: -10.546 tors. eta vs tors. theta energy: -29.421 Dist. restrs. and SS energy: 1.017 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 261 Temperature: 1.350000 Total energy: -347.955214 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -347.955214 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -348.361776 (E_RNA) where: Base-Base interactions energy: -245.571 where: short stacking energy: -120.122 Base-Backbone interact. energy: -0.513 local terms energy: -102.277913 where: bonds (distance) C4'-P energy: -17.963 bonds (distance) P-C4' energy: -13.908 flat angles C4'-P-C4' energy: -20.627 flat angles P-C4'-P energy: -15.264 tors. eta vs tors. theta energy: -34.515 Dist. restrs. and SS energy: 0.407 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 262 Temperature: 0.900000 Total energy: -481.196597 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.196597 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.424608 (E_RNA) where: Base-Base interactions energy: -336.356 where: short stacking energy: -144.514 Base-Backbone interact. energy: -1.175 local terms energy: -143.894008 where: bonds (distance) C4'-P energy: -25.202 bonds (distance) P-C4' energy: -27.699 flat angles C4'-P-C4' energy: -30.481 flat angles P-C4'-P energy: -18.591 tors. eta vs tors. theta energy: -41.922 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: 2, replica: 3 ===================================== Write number: 262 Temperature: 0.950000 Total energy: -460.617703 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -460.617703 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -460.692092 (E_RNA) where: Base-Base interactions energy: -307.960 where: short stacking energy: -145.419 Base-Backbone interact. energy: -0.986 local terms energy: -151.746160 where: bonds (distance) C4'-P energy: -27.168 bonds (distance) P-C4' energy: -27.988 flat angles C4'-P-C4' energy: -28.113 flat angles P-C4'-P energy: -22.402 tors. eta vs tors. theta energy: -46.074 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: 9 ===================================== Write number: 262 Temperature: 1.000000 Total energy: -456.526772 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -456.526772 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -458.521125 (E_RNA) where: Base-Base interactions energy: -316.789 where: short stacking energy: -144.331 Base-Backbone interact. energy: -0.125 local terms energy: -141.607294 where: bonds (distance) C4'-P energy: -23.597 bonds (distance) P-C4' energy: -26.640 flat angles C4'-P-C4' energy: -29.534 flat angles P-C4'-P energy: -18.785 tors. eta vs tors. theta energy: -43.051 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: 4, replica: 2 ===================================== Write number: 262 Temperature: 1.050000 Total energy: -438.339005 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -438.339005 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -438.581991 (E_RNA) where: Base-Base interactions energy: -310.433 where: short stacking energy: -127.729 Base-Backbone interact. energy: 1.716 local terms energy: -129.865012 where: bonds (distance) C4'-P energy: -24.116 bonds (distance) P-C4' energy: -27.738 flat angles C4'-P-C4' energy: -22.134 flat angles P-C4'-P energy: -19.955 tors. eta vs tors. theta energy: -35.923 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: 4 ===================================== Write number: 262 Temperature: 1.100000 Total energy: -420.557638 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -420.557638 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -420.747824 (E_RNA) where: Base-Base interactions energy: -284.702 where: short stacking energy: -128.227 Base-Backbone interact. energy: -0.535 local terms energy: -135.510218 where: bonds (distance) C4'-P energy: -25.947 bonds (distance) P-C4' energy: -24.349 flat angles C4'-P-C4' energy: -28.418 flat angles P-C4'-P energy: -17.389 tors. eta vs tors. theta energy: -39.407 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: 10 ===================================== Write number: 262 Temperature: 1.150000 Total energy: -422.122586 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -422.122586 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -422.575336 (E_RNA) where: Base-Base interactions energy: -298.760 where: short stacking energy: -132.402 Base-Backbone interact. energy: -0.992 local terms energy: -122.823125 where: bonds (distance) C4'-P energy: -23.832 bonds (distance) P-C4' energy: -22.772 flat angles C4'-P-C4' energy: -23.442 flat angles P-C4'-P energy: -17.856 tors. eta vs tors. theta energy: -34.922 Dist. restrs. and SS energy: 0.453 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 262 Temperature: 1.200000 Total energy: -413.299856 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -413.299856 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -413.602370 (E_RNA) where: Base-Base interactions energy: -287.799 where: short stacking energy: -133.558 Base-Backbone interact. energy: -0.196 local terms energy: -125.606835 where: bonds (distance) C4'-P energy: -22.529 bonds (distance) P-C4' energy: -24.980 flat angles C4'-P-C4' energy: -26.152 flat angles P-C4'-P energy: -16.620 tors. eta vs tors. theta energy: -35.326 Dist. restrs. and SS energy: 0.303 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 262 Temperature: 1.250000 Total energy: -378.201198 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -378.201198 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -380.697209 (E_RNA) where: Base-Base interactions energy: -248.828 where: short stacking energy: -111.084 Base-Backbone interact. energy: -0.253 local terms energy: -131.616788 where: bonds (distance) C4'-P energy: -25.401 bonds (distance) P-C4' energy: -22.203 flat angles C4'-P-C4' energy: -26.685 flat angles P-C4'-P energy: -21.847 tors. eta vs tors. theta energy: -35.481 Dist. restrs. and SS energy: 2.496 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 262 Temperature: 1.300000 Total energy: -399.366279 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -399.366279 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -399.864859 (E_RNA) where: Base-Base interactions energy: -284.463 where: short stacking energy: -114.757 Base-Backbone interact. energy: -1.403 local terms energy: -113.998817 where: bonds (distance) C4'-P energy: -10.661 bonds (distance) P-C4' energy: -24.255 flat angles C4'-P-C4' energy: -27.040 flat angles P-C4'-P energy: -15.696 tors. eta vs tors. theta energy: -36.346 Dist. restrs. and SS energy: 0.499 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 262 Temperature: 1.350000 Total energy: -356.691546 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -356.691546 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -356.849667 (E_RNA) where: Base-Base interactions energy: -237.161 where: short stacking energy: -114.691 Base-Backbone interact. energy: 0.718 local terms energy: -120.406024 where: bonds (distance) C4'-P energy: -22.627 bonds (distance) P-C4' energy: -19.789 flat angles C4'-P-C4' energy: -24.427 flat angles P-C4'-P energy: -15.836 tors. eta vs tors. theta energy: -37.727 Dist. restrs. and SS energy: 0.158 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 263 Temperature: 0.900000 Total energy: -472.423080 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -472.423080 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -472.478275 (E_RNA) where: Base-Base interactions energy: -326.389 where: short stacking energy: -141.735 Base-Backbone interact. energy: -0.865 local terms energy: -145.223832 where: bonds (distance) C4'-P energy: -24.684 bonds (distance) P-C4' energy: -27.782 flat angles C4'-P-C4' energy: -30.367 flat angles P-C4'-P energy: -22.610 tors. eta vs tors. theta energy: -39.781 Dist. restrs. and SS energy: 0.055 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 263 Temperature: 0.950000 Total energy: -456.372246 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -456.372246 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -456.615092 (E_RNA) where: Base-Base interactions energy: -307.619 where: short stacking energy: -148.671 Base-Backbone interact. energy: -0.165 local terms energy: -148.831063 where: bonds (distance) C4'-P energy: -28.218 bonds (distance) P-C4' energy: -26.788 flat angles C4'-P-C4' energy: -25.366 flat angles P-C4'-P energy: -22.316 tors. eta vs tors. theta energy: -46.144 Dist. restrs. and SS energy: 0.243 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 263 Temperature: 1.000000 Total energy: -462.209918 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -462.209918 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -462.541058 (E_RNA) where: Base-Base interactions energy: -318.111 where: short stacking energy: -147.233 Base-Backbone interact. energy: -0.006 local terms energy: -144.424031 where: bonds (distance) C4'-P energy: -22.433 bonds (distance) P-C4' energy: -28.165 flat angles C4'-P-C4' energy: -32.217 flat angles P-C4'-P energy: -18.883 tors. eta vs tors. theta energy: -42.727 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: 263 Temperature: 1.050000 Total energy: -435.308040 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -435.308040 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -435.458523 (E_RNA) where: Base-Base interactions energy: -293.072 where: short stacking energy: -130.684 Base-Backbone interact. energy: -0.245 local terms energy: -142.141936 where: bonds (distance) C4'-P energy: -25.683 bonds (distance) P-C4' energy: -28.195 flat angles C4'-P-C4' energy: -23.301 flat angles P-C4'-P energy: -21.821 tors. eta vs tors. theta energy: -43.142 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: 4 ===================================== Write number: 263 Temperature: 1.100000 Total energy: -443.956635 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -443.956635 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -444.096000 (E_RNA) where: Base-Base interactions energy: -316.664 where: short stacking energy: -132.810 Base-Backbone interact. energy: -0.127 local terms energy: -127.305300 where: bonds (distance) C4'-P energy: -23.330 bonds (distance) P-C4' energy: -23.799 flat angles C4'-P-C4' energy: -24.264 flat angles P-C4'-P energy: -18.373 tors. eta vs tors. theta energy: -37.539 Dist. restrs. and SS energy: 0.139 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 263 Temperature: 1.150000 Total energy: -418.248613 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -418.248613 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -418.396560 (E_RNA) where: Base-Base interactions energy: -283.934 where: short stacking energy: -120.136 Base-Backbone interact. energy: -0.252 local terms energy: -134.210532 where: bonds (distance) C4'-P energy: -26.014 bonds (distance) P-C4' energy: -29.983 flat angles C4'-P-C4' energy: -24.192 flat angles P-C4'-P energy: -22.714 tors. eta vs tors. theta energy: -31.307 Dist. restrs. and SS energy: 0.148 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 263 Temperature: 1.200000 Total energy: -380.396548 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -380.396548 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -380.575567 (E_RNA) where: Base-Base interactions energy: -248.230 where: short stacking energy: -120.603 Base-Backbone interact. energy: 1.259 local terms energy: -133.604210 where: bonds (distance) C4'-P energy: -19.920 bonds (distance) P-C4' energy: -30.330 flat angles C4'-P-C4' energy: -27.530 flat angles P-C4'-P energy: -20.637 tors. eta vs tors. theta energy: -35.187 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: 7 ===================================== Write number: 263 Temperature: 1.250000 Total energy: -402.058749 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -402.058749 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -402.289045 (E_RNA) where: Base-Base interactions energy: -298.090 where: short stacking energy: -125.109 Base-Backbone interact. energy: -0.394 local terms energy: -103.804883 where: bonds (distance) C4'-P energy: -19.600 bonds (distance) P-C4' energy: -13.152 flat angles C4'-P-C4' energy: -20.408 flat angles P-C4'-P energy: -20.195 tors. eta vs tors. theta energy: -30.449 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: 263 Temperature: 1.300000 Total energy: -339.709001 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -339.709001 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -340.047705 (E_RNA) where: Base-Base interactions energy: -230.308 where: short stacking energy: -105.800 Base-Backbone interact. energy: -1.160 local terms energy: -108.579644 where: bonds (distance) C4'-P energy: -21.672 bonds (distance) P-C4' energy: -20.641 flat angles C4'-P-C4' energy: -23.685 flat angles P-C4'-P energy: -14.759 tors. eta vs tors. theta energy: -27.823 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: 1 ===================================== Write number: 263 Temperature: 1.350000 Total energy: -355.701907 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -355.701907 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -357.700811 (E_RNA) where: Base-Base interactions energy: -249.500 where: short stacking energy: -116.748 Base-Backbone interact. energy: -0.754 local terms energy: -107.446746 where: bonds (distance) C4'-P energy: -21.547 bonds (distance) P-C4' energy: -13.022 flat angles C4'-P-C4' energy: -21.779 flat angles P-C4'-P energy: -13.887 tors. eta vs tors. theta energy: -37.212 Dist. restrs. and SS energy: 1.999 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 264 Temperature: 0.900000 Total energy: -465.681848 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -465.681848 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -465.842741 (E_RNA) where: Base-Base interactions energy: -319.642 where: short stacking energy: -155.452 Base-Backbone interact. energy: -0.881 local terms energy: -145.319243 where: bonds (distance) C4'-P energy: -22.777 bonds (distance) P-C4' energy: -27.067 flat angles C4'-P-C4' energy: -32.245 flat angles P-C4'-P energy: -19.219 tors. eta vs tors. theta energy: -44.011 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: 3 ===================================== Write number: 264 Temperature: 0.950000 Total energy: -459.238416 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -459.238416 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -459.480084 (E_RNA) where: Base-Base interactions energy: -302.837 where: short stacking energy: -149.199 Base-Backbone interact. energy: -0.053 local terms energy: -156.590663 where: bonds (distance) C4'-P energy: -22.957 bonds (distance) P-C4' energy: -31.957 flat angles C4'-P-C4' energy: -29.071 flat angles P-C4'-P energy: -27.311 tors. eta vs tors. theta energy: -45.295 Dist. restrs. and SS energy: 0.242 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 264 Temperature: 1.000000 Total energy: -455.066338 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -455.066338 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -455.516776 (E_RNA) where: Base-Base interactions energy: -313.995 where: short stacking energy: -138.505 Base-Backbone interact. energy: -0.097 local terms energy: -141.424722 where: bonds (distance) C4'-P energy: -24.270 bonds (distance) P-C4' energy: -25.353 flat angles C4'-P-C4' energy: -29.095 flat angles P-C4'-P energy: -20.209 tors. eta vs tors. theta energy: -42.497 Dist. restrs. and SS energy: 0.450 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 264 Temperature: 1.050000 Total energy: -445.190287 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -445.190287 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -445.880697 (E_RNA) where: Base-Base interactions energy: -310.831 where: short stacking energy: -138.352 Base-Backbone interact. energy: -0.095 local terms energy: -134.955001 where: bonds (distance) C4'-P energy: -21.220 bonds (distance) P-C4' energy: -28.408 flat angles C4'-P-C4' energy: -25.852 flat angles P-C4'-P energy: -13.145 tors. eta vs tors. theta energy: -46.331 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: 5, replica: 10 ===================================== Write number: 264 Temperature: 1.100000 Total energy: -429.371369 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -429.371369 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -431.065952 (E_RNA) where: Base-Base interactions energy: -300.418 where: short stacking energy: -120.177 Base-Backbone interact. energy: -0.505 local terms energy: -130.143151 where: bonds (distance) C4'-P energy: -19.186 bonds (distance) P-C4' energy: -25.197 flat angles C4'-P-C4' energy: -29.614 flat angles P-C4'-P energy: -19.511 tors. eta vs tors. theta energy: -36.635 Dist. restrs. and SS energy: 1.695 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 264 Temperature: 1.150000 Total energy: -422.484656 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -422.484656 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -424.865449 (E_RNA) where: Base-Base interactions energy: -301.700 where: short stacking energy: -134.048 Base-Backbone interact. energy: -0.524 local terms energy: -122.641331 where: bonds (distance) C4'-P energy: -14.617 bonds (distance) P-C4' energy: -28.372 flat angles C4'-P-C4' energy: -21.947 flat angles P-C4'-P energy: -18.641 tors. eta vs tors. theta energy: -39.065 Dist. restrs. and SS energy: 2.381 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 264 Temperature: 1.200000 Total energy: -411.644652 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -411.644652 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -411.829086 (E_RNA) where: Base-Base interactions energy: -294.048 where: short stacking energy: -117.365 Base-Backbone interact. energy: 4.351 local terms energy: -122.131732 where: bonds (distance) C4'-P energy: -21.534 bonds (distance) P-C4' energy: -26.667 flat angles C4'-P-C4' energy: -20.821 flat angles P-C4'-P energy: -13.180 tors. eta vs tors. theta energy: -39.929 Dist. restrs. and SS energy: 0.184 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 264 Temperature: 1.250000 Total energy: -372.377242 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -372.377242 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -373.445255 (E_RNA) where: Base-Base interactions energy: -262.785 where: short stacking energy: -112.583 Base-Backbone interact. energy: -1.308 local terms energy: -109.352464 where: bonds (distance) C4'-P energy: -18.065 bonds (distance) P-C4' energy: -17.400 flat angles C4'-P-C4' energy: -24.518 flat angles P-C4'-P energy: -19.254 tors. eta vs tors. theta energy: -30.116 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: 9, replica: 1 ===================================== Write number: 264 Temperature: 1.300000 Total energy: -339.691169 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -339.691169 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -340.229024 (E_RNA) where: Base-Base interactions energy: -219.206 where: short stacking energy: -107.972 Base-Backbone interact. energy: -1.024 local terms energy: -119.998932 where: bonds (distance) C4'-P energy: -21.827 bonds (distance) P-C4' energy: -23.084 flat angles C4'-P-C4' energy: -29.724 flat angles P-C4'-P energy: -18.417 tors. eta vs tors. theta energy: -26.947 Dist. restrs. and SS energy: 0.538 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 264 Temperature: 1.350000 Total energy: -359.227437 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -359.227437 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -359.432336 (E_RNA) where: Base-Base interactions energy: -231.262 where: short stacking energy: -114.785 Base-Backbone interact. energy: -0.831 local terms energy: -127.338972 where: bonds (distance) C4'-P energy: -22.923 bonds (distance) P-C4' energy: -22.571 flat angles C4'-P-C4' energy: -29.946 flat angles P-C4'-P energy: -18.795 tors. eta vs tors. theta energy: -33.103 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: 5 ===================================== Write number: 265 Temperature: 0.900000 Total energy: -468.856242 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -468.856242 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -470.295034 (E_RNA) where: Base-Base interactions energy: -319.715 where: short stacking energy: -149.009 Base-Backbone interact. energy: -0.004 local terms energy: -150.576433 where: bonds (distance) C4'-P energy: -24.100 bonds (distance) P-C4' energy: -27.028 flat angles C4'-P-C4' energy: -29.351 flat angles P-C4'-P energy: -21.788 tors. eta vs tors. theta energy: -48.309 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: 2, replica: 9 ===================================== Write number: 265 Temperature: 0.950000 Total energy: -467.962932 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -467.962932 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -469.275594 (E_RNA) where: Base-Base interactions energy: -322.243 where: short stacking energy: -146.884 Base-Backbone interact. energy: -0.002 local terms energy: -147.030649 where: bonds (distance) C4'-P energy: -22.170 bonds (distance) P-C4' energy: -23.722 flat angles C4'-P-C4' energy: -30.322 flat angles P-C4'-P energy: -25.371 tors. eta vs tors. theta energy: -45.446 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: 3, replica: 3 ===================================== Write number: 265 Temperature: 1.000000 Total energy: -447.071549 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -447.071549 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -447.300442 (E_RNA) where: Base-Base interactions energy: -308.659 where: short stacking energy: -126.570 Base-Backbone interact. energy: -0.288 local terms energy: -138.354349 where: bonds (distance) C4'-P energy: -28.627 bonds (distance) P-C4' energy: -27.331 flat angles C4'-P-C4' energy: -28.760 flat angles P-C4'-P energy: -18.838 tors. eta vs tors. theta energy: -34.798 Dist. restrs. and SS energy: 0.229 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 265 Temperature: 1.050000 Total energy: -447.446616 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -447.446616 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -449.728096 (E_RNA) where: Base-Base interactions energy: -309.718 where: short stacking energy: -148.517 Base-Backbone interact. energy: 0.295 local terms energy: -140.305034 where: bonds (distance) C4'-P energy: -27.500 bonds (distance) P-C4' energy: -19.652 flat angles C4'-P-C4' energy: -27.344 flat angles P-C4'-P energy: -21.420 tors. eta vs tors. theta energy: -44.390 Dist. restrs. and SS energy: 2.281 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 265 Temperature: 1.100000 Total energy: -434.187763 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -434.187763 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -434.550392 (E_RNA) where: Base-Base interactions energy: -299.779 where: short stacking energy: -135.770 Base-Backbone interact. energy: -0.240 local terms energy: -134.531400 where: bonds (distance) C4'-P energy: -22.416 bonds (distance) P-C4' energy: -27.402 flat angles C4'-P-C4' energy: -26.138 flat angles P-C4'-P energy: -20.361 tors. eta vs tors. theta energy: -38.215 Dist. restrs. and SS energy: 0.363 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 265 Temperature: 1.150000 Total energy: -424.538517 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -424.538517 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -425.114139 (E_RNA) where: Base-Base interactions energy: -290.856 where: short stacking energy: -114.238 Base-Backbone interact. energy: -0.178 local terms energy: -134.080873 where: bonds (distance) C4'-P energy: -25.608 bonds (distance) P-C4' energy: -30.752 flat angles C4'-P-C4' energy: -21.544 flat angles P-C4'-P energy: -22.455 tors. eta vs tors. theta energy: -33.721 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: 4 ===================================== Write number: 265 Temperature: 1.200000 Total energy: -385.790214 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -385.790214 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -386.114039 (E_RNA) where: Base-Base interactions energy: -254.717 where: short stacking energy: -130.670 Base-Backbone interact. energy: -0.145 local terms energy: -131.251413 where: bonds (distance) C4'-P energy: -22.523 bonds (distance) P-C4' energy: -27.755 flat angles C4'-P-C4' energy: -26.511 flat angles P-C4'-P energy: -15.165 tors. eta vs tors. theta energy: -39.297 Dist. restrs. and SS energy: 0.324 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 265 Temperature: 1.250000 Total energy: -382.208469 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -382.208469 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -382.348783 (E_RNA) where: Base-Base interactions energy: -259.770 where: short stacking energy: -130.465 Base-Backbone interact. energy: -0.582 local terms energy: -121.996977 where: bonds (distance) C4'-P energy: -23.685 bonds (distance) P-C4' energy: -21.972 flat angles C4'-P-C4' energy: -24.327 flat angles P-C4'-P energy: -16.121 tors. eta vs tors. theta energy: -35.891 Dist. restrs. and SS energy: 0.140 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 265 Temperature: 1.300000 Total energy: -361.069955 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -361.069955 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -362.460492 (E_RNA) where: Base-Base interactions energy: -257.113 where: short stacking energy: -112.604 Base-Backbone interact. energy: -0.745 local terms energy: -104.603000 where: bonds (distance) C4'-P energy: -13.961 bonds (distance) P-C4' energy: -26.802 flat angles C4'-P-C4' energy: -22.121 flat angles P-C4'-P energy: -13.939 tors. eta vs tors. theta energy: -27.780 Dist. restrs. and SS energy: 1.391 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 265 Temperature: 1.350000 Total energy: -371.162891 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -371.162891 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -371.848801 (E_RNA) where: Base-Base interactions energy: -254.299 where: short stacking energy: -110.777 Base-Backbone interact. energy: 0.424 local terms energy: -117.973346 where: bonds (distance) C4'-P energy: -25.690 bonds (distance) P-C4' energy: -20.014 flat angles C4'-P-C4' energy: -23.262 flat angles P-C4'-P energy: -18.080 tors. eta vs tors. theta energy: -30.926 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: 1, replica: 9 ===================================== Write number: 266 Temperature: 0.900000 Total energy: -461.847613 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -461.847613 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -463.631358 (E_RNA) where: Base-Base interactions energy: -317.343 where: short stacking energy: -145.635 Base-Backbone interact. energy: -0.222 local terms energy: -146.066119 where: bonds (distance) C4'-P energy: -23.673 bonds (distance) P-C4' energy: -29.041 flat angles C4'-P-C4' energy: -28.792 flat angles P-C4'-P energy: -20.803 tors. eta vs tors. theta energy: -43.757 Dist. restrs. and SS energy: 1.784 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 266 Temperature: 0.950000 Total energy: -461.426385 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -461.426385 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -462.492762 (E_RNA) where: Base-Base interactions energy: -319.717 where: short stacking energy: -138.794 Base-Backbone interact. energy: -0.913 local terms energy: -141.863149 where: bonds (distance) C4'-P energy: -22.456 bonds (distance) P-C4' energy: -22.800 flat angles C4'-P-C4' energy: -32.608 flat angles P-C4'-P energy: -21.810 tors. eta vs tors. theta energy: -42.189 Dist. restrs. and SS energy: 1.066 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 266 Temperature: 1.000000 Total energy: -456.877142 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -456.877142 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -458.059723 (E_RNA) where: Base-Base interactions energy: -308.046 where: short stacking energy: -136.344 Base-Backbone interact. energy: 0.196 local terms energy: -150.209895 where: bonds (distance) C4'-P energy: -26.088 bonds (distance) P-C4' energy: -28.761 flat angles C4'-P-C4' energy: -30.987 flat angles P-C4'-P energy: -19.830 tors. eta vs tors. theta energy: -44.543 Dist. restrs. and SS energy: 1.183 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 266 Temperature: 1.050000 Total energy: -437.459371 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -437.459371 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -441.256552 (E_RNA) where: Base-Base interactions energy: -295.881 where: short stacking energy: -124.806 Base-Backbone interact. energy: 0.057 local terms energy: -145.433042 where: bonds (distance) C4'-P energy: -33.693 bonds (distance) P-C4' energy: -23.501 flat angles C4'-P-C4' energy: -28.300 flat angles P-C4'-P energy: -18.512 tors. eta vs tors. theta energy: -41.427 Dist. restrs. and SS energy: 3.797 (S_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: 266 Temperature: 1.100000 Total energy: -439.236041 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -439.236041 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -440.257239 (E_RNA) where: Base-Base interactions energy: -308.715 where: short stacking energy: -130.929 Base-Backbone interact. energy: -0.255 local terms energy: -131.287581 where: bonds (distance) C4'-P energy: -21.994 bonds (distance) P-C4' energy: -24.029 flat angles C4'-P-C4' energy: -29.827 flat angles P-C4'-P energy: -16.602 tors. eta vs tors. theta energy: -38.836 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: 6, replica: 7 ===================================== Write number: 266 Temperature: 1.150000 Total energy: -419.958259 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -419.958259 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -420.469692 (E_RNA) where: Base-Base interactions energy: -284.313 where: short stacking energy: -125.063 Base-Backbone interact. energy: -0.066 local terms energy: -136.090512 where: bonds (distance) C4'-P energy: -24.343 bonds (distance) P-C4' energy: -28.510 flat angles C4'-P-C4' energy: -29.491 flat angles P-C4'-P energy: -16.408 tors. eta vs tors. theta energy: -37.338 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: 7, replica: 1 ===================================== Write number: 266 Temperature: 1.200000 Total energy: -386.668135 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -386.668135 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -387.367566 (E_RNA) where: Base-Base interactions energy: -261.107 where: short stacking energy: -129.827 Base-Backbone interact. energy: -0.708 local terms energy: -125.552465 where: bonds (distance) C4'-P energy: -27.190 bonds (distance) P-C4' energy: -27.214 flat angles C4'-P-C4' energy: -23.428 flat angles P-C4'-P energy: -9.707 tors. eta vs tors. theta energy: -38.013 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: 8, replica: 4 ===================================== Write number: 266 Temperature: 1.250000 Total energy: -366.919043 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -366.919043 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -367.115752 (E_RNA) where: Base-Base interactions energy: -244.737 where: short stacking energy: -119.860 Base-Backbone interact. energy: -0.021 local terms energy: -122.357889 where: bonds (distance) C4'-P energy: -26.420 bonds (distance) P-C4' energy: -27.600 flat angles C4'-P-C4' energy: -19.899 flat angles P-C4'-P energy: -15.188 tors. eta vs tors. theta energy: -33.251 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: 8 ===================================== Write number: 266 Temperature: 1.300000 Total energy: -362.556269 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -362.556269 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -364.302251 (E_RNA) where: Base-Base interactions energy: -239.512 where: short stacking energy: -105.682 Base-Backbone interact. energy: -0.453 local terms energy: -124.338054 where: bonds (distance) C4'-P energy: -20.328 bonds (distance) P-C4' energy: -24.660 flat angles C4'-P-C4' energy: -26.756 flat angles P-C4'-P energy: -22.505 tors. eta vs tors. theta energy: -30.089 Dist. restrs. and SS energy: 1.746 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 266 Temperature: 1.350000 Total energy: -346.572298 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -346.572298 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -347.219504 (E_RNA) where: Base-Base interactions energy: -231.434 where: short stacking energy: -108.160 Base-Backbone interact. energy: -1.002 local terms energy: -114.783316 where: bonds (distance) C4'-P energy: -23.041 bonds (distance) P-C4' energy: -25.113 flat angles C4'-P-C4' energy: -20.680 flat angles P-C4'-P energy: -14.976 tors. eta vs tors. theta energy: -30.974 Dist. restrs. and SS energy: 0.647 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 267 Temperature: 0.900000 Total energy: -466.877462 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -466.877462 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -468.823571 (E_RNA) where: Base-Base interactions energy: -320.400 where: short stacking energy: -141.290 Base-Backbone interact. energy: -0.068 local terms energy: -148.356251 where: bonds (distance) C4'-P energy: -26.296 bonds (distance) P-C4' energy: -25.920 flat angles C4'-P-C4' energy: -27.525 flat angles P-C4'-P energy: -21.481 tors. eta vs tors. theta energy: -47.134 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: 2, replica: 3 ===================================== Write number: 267 Temperature: 0.950000 Total energy: -460.330978 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -460.330978 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -461.998694 (E_RNA) where: Base-Base interactions energy: -311.150 where: short stacking energy: -131.482 Base-Backbone interact. energy: -0.004 local terms energy: -150.844780 where: bonds (distance) C4'-P energy: -28.287 bonds (distance) P-C4' energy: -28.778 flat angles C4'-P-C4' energy: -32.033 flat angles P-C4'-P energy: -18.373 tors. eta vs tors. theta energy: -43.374 Dist. restrs. and SS energy: 1.668 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 267 Temperature: 1.000000 Total energy: -452.174866 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -452.174866 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -452.353491 (E_RNA) where: Base-Base interactions energy: -305.308 where: short stacking energy: -136.027 Base-Backbone interact. energy: -0.585 local terms energy: -146.460881 where: bonds (distance) C4'-P energy: -30.518 bonds (distance) P-C4' energy: -28.465 flat angles C4'-P-C4' energy: -30.161 flat angles P-C4'-P energy: -16.268 tors. eta vs tors. theta energy: -41.050 Dist. restrs. and SS energy: 0.179 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 267 Temperature: 1.050000 Total energy: -451.447017 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -451.447017 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -451.492970 (E_RNA) where: Base-Base interactions energy: -320.457 where: short stacking energy: -136.102 Base-Backbone interact. energy: -0.037 local terms energy: -130.999067 where: bonds (distance) C4'-P energy: -26.164 bonds (distance) P-C4' energy: -19.174 flat angles C4'-P-C4' energy: -26.052 flat angles P-C4'-P energy: -19.799 tors. eta vs tors. theta energy: -39.810 Dist. restrs. and SS energy: 0.046 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 267 Temperature: 1.100000 Total energy: -419.254209 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -419.254209 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -419.330618 (E_RNA) where: Base-Base interactions energy: -289.946 where: short stacking energy: -131.885 Base-Backbone interact. energy: -1.007 local terms energy: -128.378432 where: bonds (distance) C4'-P energy: -20.570 bonds (distance) P-C4' energy: -22.260 flat angles C4'-P-C4' energy: -31.701 flat angles P-C4'-P energy: -14.403 tors. eta vs tors. theta energy: -39.444 Dist. restrs. and SS energy: 0.076 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 267 Temperature: 1.150000 Total energy: -412.723203 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -412.723203 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -413.810535 (E_RNA) where: Base-Base interactions energy: -282.758 where: short stacking energy: -125.558 Base-Backbone interact. energy: -0.065 local terms energy: -130.987233 where: bonds (distance) C4'-P energy: -18.353 bonds (distance) P-C4' energy: -25.050 flat angles C4'-P-C4' energy: -27.916 flat angles P-C4'-P energy: -22.502 tors. eta vs tors. theta energy: -37.166 Dist. restrs. and SS energy: 1.087 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 267 Temperature: 1.200000 Total energy: -361.142514 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -361.142514 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -361.256537 (E_RNA) where: Base-Base interactions energy: -238.430 where: short stacking energy: -120.853 Base-Backbone interact. energy: -0.013 local terms energy: -122.813841 where: bonds (distance) C4'-P energy: -19.635 bonds (distance) P-C4' energy: -24.022 flat angles C4'-P-C4' energy: -23.859 flat angles P-C4'-P energy: -19.609 tors. eta vs tors. theta energy: -35.688 Dist. restrs. and SS energy: 0.114 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 267 Temperature: 1.250000 Total energy: -366.596254 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -366.596254 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -367.083431 (E_RNA) where: Base-Base interactions energy: -243.141 where: short stacking energy: -112.799 Base-Backbone interact. energy: -0.077 local terms energy: -123.865048 where: bonds (distance) C4'-P energy: -19.233 bonds (distance) P-C4' energy: -21.541 flat angles C4'-P-C4' energy: -30.624 flat angles P-C4'-P energy: -20.727 tors. eta vs tors. theta energy: -31.740 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: 9, replica: 8 ===================================== Write number: 267 Temperature: 1.300000 Total energy: -345.122087 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -345.122087 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -345.412633 (E_RNA) where: Base-Base interactions energy: -237.153 where: short stacking energy: -101.719 Base-Backbone interact. energy: -0.849 local terms energy: -107.410594 where: bonds (distance) C4'-P energy: -21.749 bonds (distance) P-C4' energy: -25.403 flat angles C4'-P-C4' energy: -24.959 flat angles P-C4'-P energy: -8.761 tors. eta vs tors. theta energy: -26.539 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: 6 ===================================== Write number: 267 Temperature: 1.350000 Total energy: -343.299178 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -343.299178 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -345.554103 (E_RNA) where: Base-Base interactions energy: -234.349 where: short stacking energy: -100.308 Base-Backbone interact. energy: -0.547 local terms energy: -110.657993 where: bonds (distance) C4'-P energy: -19.613 bonds (distance) P-C4' energy: -27.837 flat angles C4'-P-C4' energy: -21.808 flat angles P-C4'-P energy: -12.740 tors. eta vs tors. theta energy: -28.661 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: 1, replica: 3 ===================================== Write number: 268 Temperature: 0.900000 Total energy: -469.557387 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -469.557387 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -470.283749 (E_RNA) where: Base-Base interactions energy: -314.813 where: short stacking energy: -146.025 Base-Backbone interact. energy: -0.997 local terms energy: -154.473927 where: bonds (distance) C4'-P energy: -27.214 bonds (distance) P-C4' energy: -28.337 flat angles C4'-P-C4' energy: -28.739 flat angles P-C4'-P energy: -24.091 tors. eta vs tors. theta energy: -46.093 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: 2, replica: 9 ===================================== Write number: 268 Temperature: 0.950000 Total energy: -464.120615 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -464.120615 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -465.984517 (E_RNA) where: Base-Base interactions energy: -328.155 where: short stacking energy: -134.622 Base-Backbone interact. energy: 0.144 local terms energy: -137.973135 where: bonds (distance) C4'-P energy: -24.090 bonds (distance) P-C4' energy: -28.579 flat angles C4'-P-C4' energy: -26.123 flat angles P-C4'-P energy: -18.930 tors. eta vs tors. theta energy: -40.251 Dist. restrs. and SS energy: 1.864 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 268 Temperature: 1.000000 Total energy: -449.784421 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -449.784421 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -449.903746 (E_RNA) where: Base-Base interactions energy: -314.492 where: short stacking energy: -136.255 Base-Backbone interact. energy: 0.506 local terms energy: -135.917422 where: bonds (distance) C4'-P energy: -26.851 bonds (distance) P-C4' energy: -26.456 flat angles C4'-P-C4' energy: -29.235 flat angles P-C4'-P energy: -13.102 tors. eta vs tors. theta energy: -40.274 Dist. restrs. and SS energy: 0.119 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 268 Temperature: 1.050000 Total energy: -448.577429 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -448.577429 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -448.897834 (E_RNA) where: Base-Base interactions energy: -309.184 where: short stacking energy: -135.141 Base-Backbone interact. energy: -0.387 local terms energy: -139.327085 where: bonds (distance) C4'-P energy: -28.658 bonds (distance) P-C4' energy: -26.030 flat angles C4'-P-C4' energy: -24.840 flat angles P-C4'-P energy: -20.237 tors. eta vs tors. theta energy: -39.562 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: 268 Temperature: 1.100000 Total energy: -433.427545 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -433.427545 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -434.711494 (E_RNA) where: Base-Base interactions energy: -290.846 where: short stacking energy: -127.404 Base-Backbone interact. energy: -0.649 local terms energy: -143.216573 where: bonds (distance) C4'-P energy: -30.281 bonds (distance) P-C4' energy: -20.245 flat angles C4'-P-C4' energy: -29.751 flat angles P-C4'-P energy: -21.819 tors. eta vs tors. theta energy: -41.120 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: 6, replica: 2 ===================================== Write number: 268 Temperature: 1.150000 Total energy: -415.204004 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -415.204004 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -415.428906 (E_RNA) where: Base-Base interactions energy: -287.136 where: short stacking energy: -134.896 Base-Backbone interact. energy: -0.106 local terms energy: -128.186769 where: bonds (distance) C4'-P energy: -17.554 bonds (distance) P-C4' energy: -29.121 flat angles C4'-P-C4' energy: -25.906 flat angles P-C4'-P energy: -17.810 tors. eta vs tors. theta energy: -37.795 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: 4 ===================================== Write number: 268 Temperature: 1.200000 Total energy: -380.987361 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -380.987361 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -382.506394 (E_RNA) where: Base-Base interactions energy: -266.846 where: short stacking energy: -117.355 Base-Backbone interact. energy: -0.145 local terms energy: -115.514487 where: bonds (distance) C4'-P energy: -22.620 bonds (distance) P-C4' energy: -22.394 flat angles C4'-P-C4' energy: -26.086 flat angles P-C4'-P energy: -15.798 tors. eta vs tors. theta energy: -28.618 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: 8, replica: 1 ===================================== Write number: 268 Temperature: 1.250000 Total energy: -365.761281 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -365.761281 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -365.938215 (E_RNA) where: Base-Base interactions energy: -250.019 where: short stacking energy: -122.058 Base-Backbone interact. energy: -0.607 local terms energy: -115.311967 where: bonds (distance) C4'-P energy: -17.111 bonds (distance) P-C4' energy: -22.326 flat angles C4'-P-C4' energy: -25.655 flat angles P-C4'-P energy: -17.020 tors. eta vs tors. theta energy: -33.200 Dist. restrs. and SS energy: 0.177 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 268 Temperature: 1.300000 Total energy: -363.764712 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -363.764712 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -364.321065 (E_RNA) where: Base-Base interactions energy: -244.921 where: short stacking energy: -123.207 Base-Backbone interact. energy: -0.144 local terms energy: -119.256426 where: bonds (distance) C4'-P energy: -19.883 bonds (distance) P-C4' energy: -21.104 flat angles C4'-P-C4' energy: -26.195 flat angles P-C4'-P energy: -14.096 tors. eta vs tors. theta energy: -37.979 Dist. restrs. and SS energy: 0.556 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 268 Temperature: 1.350000 Total energy: -335.635947 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -335.635947 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -336.862592 (E_RNA) where: Base-Base interactions energy: -220.774 where: short stacking energy: -96.087 Base-Backbone interact. energy: -0.056 local terms energy: -116.031891 where: bonds (distance) C4'-P energy: -23.899 bonds (distance) P-C4' energy: -20.531 flat angles C4'-P-C4' energy: -20.386 flat angles P-C4'-P energy: -18.875 tors. eta vs tors. theta energy: -32.341 Dist. restrs. and SS energy: 1.227 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 269 Temperature: 0.900000 Total energy: -469.924676 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -469.924676 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -471.716385 (E_RNA) where: Base-Base interactions energy: -317.335 where: short stacking energy: -155.155 Base-Backbone interact. energy: -0.655 local terms energy: -153.726513 where: bonds (distance) C4'-P energy: -26.491 bonds (distance) P-C4' energy: -27.322 flat angles C4'-P-C4' energy: -31.855 flat angles P-C4'-P energy: -21.438 tors. eta vs tors. theta energy: -46.622 Dist. restrs. and SS energy: 1.792 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 269 Temperature: 0.950000 Total energy: -474.311946 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -474.311946 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -476.595616 (E_RNA) where: Base-Base interactions energy: -314.107 where: short stacking energy: -147.157 Base-Backbone interact. energy: -0.576 local terms energy: -161.913112 where: bonds (distance) C4'-P energy: -27.521 bonds (distance) P-C4' energy: -29.489 flat angles C4'-P-C4' energy: -32.473 flat angles P-C4'-P energy: -26.067 tors. eta vs tors. theta energy: -46.363 Dist. restrs. and SS energy: 2.284 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 269 Temperature: 1.000000 Total energy: -467.904020 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -467.904020 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -468.077603 (E_RNA) where: Base-Base interactions energy: -334.500 where: short stacking energy: -141.108 Base-Backbone interact. energy: -0.184 local terms energy: -133.394383 where: bonds (distance) C4'-P energy: -25.283 bonds (distance) P-C4' energy: -25.940 flat angles C4'-P-C4' energy: -27.776 flat angles P-C4'-P energy: -16.368 tors. eta vs tors. theta energy: -38.028 Dist. restrs. and SS energy: 0.174 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 269 Temperature: 1.050000 Total energy: -464.063701 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -464.063701 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -464.109338 (E_RNA) where: Base-Base interactions energy: -323.586 where: short stacking energy: -134.129 Base-Backbone interact. energy: -0.765 local terms energy: -139.758207 where: bonds (distance) C4'-P energy: -29.202 bonds (distance) P-C4' energy: -21.597 flat angles C4'-P-C4' energy: -29.742 flat angles P-C4'-P energy: -21.097 tors. eta vs tors. theta energy: -38.119 Dist. restrs. and SS energy: 0.046 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 269 Temperature: 1.100000 Total energy: -434.103594 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -434.103594 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -434.258565 (E_RNA) where: Base-Base interactions energy: -287.306 where: short stacking energy: -135.461 Base-Backbone interact. energy: -0.385 local terms energy: -146.567721 where: bonds (distance) C4'-P energy: -25.753 bonds (distance) P-C4' energy: -29.912 flat angles C4'-P-C4' energy: -29.659 flat angles P-C4'-P energy: -18.445 tors. eta vs tors. theta energy: -42.799 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: 2 ===================================== Write number: 269 Temperature: 1.150000 Total energy: -417.717005 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -417.717005 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -417.808907 (E_RNA) where: Base-Base interactions energy: -280.109 where: short stacking energy: -135.470 Base-Backbone interact. energy: -0.256 local terms energy: -137.444276 where: bonds (distance) C4'-P energy: -25.707 bonds (distance) P-C4' energy: -23.770 flat angles C4'-P-C4' energy: -29.009 flat angles P-C4'-P energy: -20.577 tors. eta vs tors. theta energy: -38.382 Dist. restrs. and SS energy: 0.092 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 269 Temperature: 1.200000 Total energy: -378.548537 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -378.548537 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -378.870766 (E_RNA) where: Base-Base interactions energy: -248.387 where: short stacking energy: -122.646 Base-Backbone interact. energy: -0.165 local terms energy: -130.318526 where: bonds (distance) C4'-P energy: -26.951 bonds (distance) P-C4' energy: -23.307 flat angles C4'-P-C4' energy: -24.853 flat angles P-C4'-P energy: -17.396 tors. eta vs tors. theta energy: -37.812 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: 8, replica: 6 ===================================== Write number: 269 Temperature: 1.250000 Total energy: -401.837727 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -401.837727 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -401.994278 (E_RNA) where: Base-Base interactions energy: -288.177 where: short stacking energy: -128.720 Base-Backbone interact. energy: 0.559 local terms energy: -114.375933 where: bonds (distance) C4'-P energy: -19.825 bonds (distance) P-C4' energy: -16.976 flat angles C4'-P-C4' energy: -24.281 flat angles P-C4'-P energy: -17.560 tors. eta vs tors. theta energy: -35.733 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: 9, replica: 1 ===================================== Write number: 269 Temperature: 1.300000 Total energy: -346.314590 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -346.314590 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -346.846526 (E_RNA) where: Base-Base interactions energy: -225.768 where: short stacking energy: -101.386 Base-Backbone interact. energy: 0.705 local terms energy: -121.783012 where: bonds (distance) C4'-P energy: -19.895 bonds (distance) P-C4' energy: -31.376 flat angles C4'-P-C4' energy: -24.535 flat angles P-C4'-P energy: -15.966 tors. eta vs tors. theta energy: -30.010 Dist. restrs. and SS energy: 0.532 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 269 Temperature: 1.350000 Total energy: -347.341077 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -347.341077 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -347.684911 (E_RNA) where: Base-Base interactions energy: -241.192 where: short stacking energy: -116.881 Base-Backbone interact. energy: -0.018 local terms energy: -106.474412 where: bonds (distance) C4'-P energy: -14.362 bonds (distance) P-C4' energy: -26.231 flat angles C4'-P-C4' energy: -23.885 flat angles P-C4'-P energy: -11.207 tors. eta vs tors. theta energy: -30.791 Dist. restrs. and SS energy: 0.344 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 270 Temperature: 0.900000 Total energy: -476.615699 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.615699 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.188072 (E_RNA) where: Base-Base interactions energy: -331.474 where: short stacking energy: -146.220 Base-Backbone interact. energy: -0.102 local terms energy: -146.611947 where: bonds (distance) C4'-P energy: -28.970 bonds (distance) P-C4' energy: -26.158 flat angles C4'-P-C4' energy: -25.549 flat angles P-C4'-P energy: -21.202 tors. eta vs tors. theta energy: -44.732 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: 2, replica: 9 ===================================== Write number: 270 Temperature: 0.950000 Total energy: -464.671124 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -464.671124 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -464.749209 (E_RNA) where: Base-Base interactions energy: -309.240 where: short stacking energy: -145.646 Base-Backbone interact. energy: -0.321 local terms energy: -155.187808 where: bonds (distance) C4'-P energy: -26.833 bonds (distance) P-C4' energy: -27.686 flat angles C4'-P-C4' energy: -31.813 flat angles P-C4'-P energy: -22.225 tors. eta vs tors. theta energy: -46.631 Dist. restrs. and SS energy: 0.078 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 270 Temperature: 1.000000 Total energy: -459.071198 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -459.071198 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -459.658222 (E_RNA) where: Base-Base interactions energy: -315.194 where: short stacking energy: -136.493 Base-Backbone interact. energy: -0.634 local terms energy: -143.830045 where: bonds (distance) C4'-P energy: -23.490 bonds (distance) P-C4' energy: -29.093 flat angles C4'-P-C4' energy: -25.381 flat angles P-C4'-P energy: -23.975 tors. eta vs tors. theta energy: -41.891 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: 4, replica: 5 ===================================== Write number: 270 Temperature: 1.050000 Total energy: -445.929148 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -445.929148 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -446.380537 (E_RNA) where: Base-Base interactions energy: -306.696 where: short stacking energy: -134.950 Base-Backbone interact. energy: -0.914 local terms energy: -138.770401 where: bonds (distance) C4'-P energy: -27.169 bonds (distance) P-C4' energy: -18.799 flat angles C4'-P-C4' energy: -29.954 flat angles P-C4'-P energy: -23.450 tors. eta vs tors. theta energy: -39.399 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: 5, replica: 2 ===================================== Write number: 270 Temperature: 1.100000 Total energy: -422.053775 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -422.053775 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -422.207555 (E_RNA) where: Base-Base interactions energy: -284.040 where: short stacking energy: -127.730 Base-Backbone interact. energy: -1.404 local terms energy: -136.763173 where: bonds (distance) C4'-P energy: -27.218 bonds (distance) P-C4' energy: -23.201 flat angles C4'-P-C4' energy: -28.646 flat angles P-C4'-P energy: -23.313 tors. eta vs tors. theta energy: -34.385 Dist. restrs. and SS energy: 0.154 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 270 Temperature: 1.150000 Total energy: -396.229705 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -396.229705 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -396.282142 (E_RNA) where: Base-Base interactions energy: -277.066 where: short stacking energy: -115.392 Base-Backbone interact. energy: -0.638 local terms energy: -118.577555 where: bonds (distance) C4'-P energy: -21.153 bonds (distance) P-C4' energy: -21.519 flat angles C4'-P-C4' energy: -26.386 flat angles P-C4'-P energy: -15.892 tors. eta vs tors. theta energy: -33.627 Dist. restrs. and SS energy: 0.052 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 270 Temperature: 1.200000 Total energy: -417.586537 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -417.586537 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -418.183438 (E_RNA) where: Base-Base interactions energy: -274.793 where: short stacking energy: -128.212 Base-Backbone interact. energy: -0.347 local terms energy: -143.042711 where: bonds (distance) C4'-P energy: -27.934 bonds (distance) P-C4' energy: -29.118 flat angles C4'-P-C4' energy: -28.434 flat angles P-C4'-P energy: -16.469 tors. eta vs tors. theta energy: -41.087 Dist. restrs. and SS energy: 0.597 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 270 Temperature: 1.250000 Total energy: -371.649260 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -371.649260 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -371.990315 (E_RNA) where: Base-Base interactions energy: -249.001 where: short stacking energy: -120.856 Base-Backbone interact. energy: -0.017 local terms energy: -122.971693 where: bonds (distance) C4'-P energy: -19.253 bonds (distance) P-C4' energy: -25.734 flat angles C4'-P-C4' energy: -24.937 flat angles P-C4'-P energy: -15.814 tors. eta vs tors. theta energy: -37.234 Dist. restrs. and SS energy: 0.341 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 270 Temperature: 1.300000 Total energy: -356.741134 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -356.741134 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -357.099132 (E_RNA) where: Base-Base interactions energy: -237.340 where: short stacking energy: -107.964 Base-Backbone interact. energy: -0.029 local terms energy: -119.729589 where: bonds (distance) C4'-P energy: -24.604 bonds (distance) P-C4' energy: -17.222 flat angles C4'-P-C4' energy: -27.565 flat angles P-C4'-P energy: -16.187 tors. eta vs tors. theta energy: -34.152 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: 270 Temperature: 1.350000 Total energy: -352.208036 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -352.208036 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -352.500882 (E_RNA) where: Base-Base interactions energy: -235.947 where: short stacking energy: -107.396 Base-Backbone interact. energy: -0.312 local terms energy: -116.241188 where: bonds (distance) C4'-P energy: -17.891 bonds (distance) P-C4' energy: -21.568 flat angles C4'-P-C4' energy: -22.558 flat angles P-C4'-P energy: -22.903 tors. eta vs tors. theta energy: -31.321 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: 3 ===================================== Write number: 271 Temperature: 0.900000 Total energy: -480.641743 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.641743 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.881468 (E_RNA) where: Base-Base interactions energy: -324.398 where: short stacking energy: -147.307 Base-Backbone interact. energy: -0.961 local terms energy: -156.521769 where: bonds (distance) C4'-P energy: -29.640 bonds (distance) P-C4' energy: -26.368 flat angles C4'-P-C4' energy: -32.122 flat angles P-C4'-P energy: -22.430 tors. eta vs tors. theta energy: -45.962 Dist. restrs. and SS energy: 1.240 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 271 Temperature: 0.950000 Total energy: -468.115547 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -468.115547 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -468.363007 (E_RNA) where: Base-Base interactions energy: -326.351 where: short stacking energy: -136.006 Base-Backbone interact. energy: -1.288 local terms energy: -140.723521 where: bonds (distance) C4'-P energy: -28.643 bonds (distance) P-C4' energy: -20.590 flat angles C4'-P-C4' energy: -34.395 flat angles P-C4'-P energy: -17.111 tors. eta vs tors. theta energy: -39.985 Dist. restrs. and SS energy: 0.247 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 271 Temperature: 1.000000 Total energy: -451.721470 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -451.721470 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -451.781549 (E_RNA) where: Base-Base interactions energy: -317.968 where: short stacking energy: -149.168 Base-Backbone interact. energy: -0.019 local terms energy: -133.794163 where: bonds (distance) C4'-P energy: -25.116 bonds (distance) P-C4' energy: -26.730 flat angles C4'-P-C4' energy: -25.425 flat angles P-C4'-P energy: -13.748 tors. eta vs tors. theta energy: -42.775 Dist. restrs. and SS energy: 0.060 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 271 Temperature: 1.050000 Total energy: -428.758988 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -428.758988 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -429.655576 (E_RNA) where: Base-Base interactions energy: -296.012 where: short stacking energy: -129.792 Base-Backbone interact. energy: 0.922 local terms energy: -134.565843 where: bonds (distance) C4'-P energy: -27.129 bonds (distance) P-C4' energy: -21.071 flat angles C4'-P-C4' energy: -28.017 flat angles P-C4'-P energy: -23.931 tors. eta vs tors. theta energy: -34.418 Dist. restrs. and SS energy: 0.897 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 271 Temperature: 1.100000 Total energy: -440.756686 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -440.756686 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -440.813890 (E_RNA) where: Base-Base interactions energy: -306.373 where: short stacking energy: -126.210 Base-Backbone interact. energy: -2.037 local terms energy: -132.403164 where: bonds (distance) C4'-P energy: -26.005 bonds (distance) P-C4' energy: -25.613 flat angles C4'-P-C4' energy: -25.122 flat angles P-C4'-P energy: -21.030 tors. eta vs tors. theta energy: -34.633 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: 7 ===================================== Write number: 271 Temperature: 1.150000 Total energy: -424.936111 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -424.936111 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -426.707730 (E_RNA) where: Base-Base interactions energy: -288.255 where: short stacking energy: -140.398 Base-Backbone interact. energy: -0.110 local terms energy: -138.343150 where: bonds (distance) C4'-P energy: -25.203 bonds (distance) P-C4' energy: -24.837 flat angles C4'-P-C4' energy: -28.984 flat angles P-C4'-P energy: -19.144 tors. eta vs tors. theta energy: -40.175 Dist. restrs. and SS energy: 1.772 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 271 Temperature: 1.200000 Total energy: -388.904261 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -388.904261 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -389.909459 (E_RNA) where: Base-Base interactions energy: -275.110 where: short stacking energy: -119.860 Base-Backbone interact. energy: -0.421 local terms energy: -114.378802 where: bonds (distance) C4'-P energy: -15.637 bonds (distance) P-C4' energy: -14.956 flat angles C4'-P-C4' energy: -27.597 flat angles P-C4'-P energy: -21.610 tors. eta vs tors. theta energy: -34.579 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: 8, replica: 8 ===================================== Write number: 271 Temperature: 1.250000 Total energy: -362.473102 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -362.473102 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -365.324492 (E_RNA) where: Base-Base interactions energy: -235.019 where: short stacking energy: -110.309 Base-Backbone interact. energy: -0.637 local terms energy: -129.668889 where: bonds (distance) C4'-P energy: -27.599 bonds (distance) P-C4' energy: -27.928 flat angles C4'-P-C4' energy: -23.217 flat angles P-C4'-P energy: -13.165 tors. eta vs tors. theta energy: -37.759 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: 9, replica: 4 ===================================== Write number: 271 Temperature: 1.300000 Total energy: -352.184867 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -352.184867 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -352.509382 (E_RNA) where: Base-Base interactions energy: -243.237 where: short stacking energy: -111.208 Base-Backbone interact. energy: -0.706 local terms energy: -108.566307 where: bonds (distance) C4'-P energy: -25.602 bonds (distance) P-C4' energy: -18.451 flat angles C4'-P-C4' energy: -26.551 flat angles P-C4'-P energy: -7.873 tors. eta vs tors. theta energy: -30.090 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: 10, replica: 1 ===================================== Write number: 271 Temperature: 1.350000 Total energy: -355.577683 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -355.577683 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -357.894931 (E_RNA) where: Base-Base interactions energy: -241.686 where: short stacking energy: -109.430 Base-Backbone interact. energy: -0.168 local terms energy: -116.041227 where: bonds (distance) C4'-P energy: -16.955 bonds (distance) P-C4' energy: -22.286 flat angles C4'-P-C4' energy: -28.322 flat angles P-C4'-P energy: -18.622 tors. eta vs tors. theta energy: -29.856 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: 1, replica: 3 ===================================== Write number: 272 Temperature: 0.900000 Total energy: -475.059618 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -475.059618 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -476.240469 (E_RNA) where: Base-Base interactions energy: -327.249 where: short stacking energy: -152.584 Base-Backbone interact. energy: -0.396 local terms energy: -148.595786 where: bonds (distance) C4'-P energy: -31.248 bonds (distance) P-C4' energy: -26.323 flat angles C4'-P-C4' energy: -25.163 flat angles P-C4'-P energy: -16.191 tors. eta vs tors. theta energy: -49.671 Dist. restrs. and SS energy: 1.181 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 272 Temperature: 0.950000 Total energy: -472.511627 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -472.511627 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -472.668706 (E_RNA) where: Base-Base interactions energy: -324.997 where: short stacking energy: -144.252 Base-Backbone interact. energy: -0.108 local terms energy: -147.563353 where: bonds (distance) C4'-P energy: -28.716 bonds (distance) P-C4' energy: -26.293 flat angles C4'-P-C4' energy: -29.813 flat angles P-C4'-P energy: -21.860 tors. eta vs tors. theta energy: -40.881 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: 272 Temperature: 1.000000 Total energy: -449.458002 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -449.458002 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -450.300726 (E_RNA) where: Base-Base interactions energy: -306.695 where: short stacking energy: -144.380 Base-Backbone interact. energy: -0.534 local terms energy: -143.070953 where: bonds (distance) C4'-P energy: -19.315 bonds (distance) P-C4' energy: -28.307 flat angles C4'-P-C4' energy: -29.709 flat angles P-C4'-P energy: -21.455 tors. eta vs tors. theta energy: -44.284 Dist. restrs. and SS energy: 0.843 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 272 Temperature: 1.050000 Total energy: -425.638553 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -425.638553 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -425.909457 (E_RNA) where: Base-Base interactions energy: -293.753 where: short stacking energy: -126.883 Base-Backbone interact. energy: -0.099 local terms energy: -132.058166 where: bonds (distance) C4'-P energy: -21.439 bonds (distance) P-C4' energy: -24.711 flat angles C4'-P-C4' energy: -29.403 flat angles P-C4'-P energy: -21.915 tors. eta vs tors. theta energy: -34.590 Dist. restrs. and SS energy: 0.271 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 272 Temperature: 1.100000 Total energy: -433.515237 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -433.515237 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -434.180928 (E_RNA) where: Base-Base interactions energy: -298.453 where: short stacking energy: -135.792 Base-Backbone interact. energy: -0.246 local terms energy: -135.481912 where: bonds (distance) C4'-P energy: -26.385 bonds (distance) P-C4' energy: -24.208 flat angles C4'-P-C4' energy: -27.482 flat angles P-C4'-P energy: -15.957 tors. eta vs tors. theta energy: -41.450 Dist. restrs. and SS energy: 0.666 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 272 Temperature: 1.150000 Total energy: -416.209249 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -416.209249 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -416.824998 (E_RNA) where: Base-Base interactions energy: -283.611 where: short stacking energy: -126.079 Base-Backbone interact. energy: -1.202 local terms energy: -132.012633 where: bonds (distance) C4'-P energy: -16.071 bonds (distance) P-C4' energy: -29.062 flat angles C4'-P-C4' energy: -28.216 flat angles P-C4'-P energy: -21.211 tors. eta vs tors. theta energy: -37.453 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: 7, replica: 6 ===================================== Write number: 272 Temperature: 1.200000 Total energy: -394.712146 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -394.712146 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -395.253222 (E_RNA) where: Base-Base interactions energy: -277.729 where: short stacking energy: -112.804 Base-Backbone interact. energy: -0.121 local terms energy: -117.403014 where: bonds (distance) C4'-P energy: -22.824 bonds (distance) P-C4' energy: -23.430 flat angles C4'-P-C4' energy: -25.870 flat angles P-C4'-P energy: -17.003 tors. eta vs tors. theta energy: -28.275 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: 8, replica: 8 ===================================== Write number: 272 Temperature: 1.250000 Total energy: -374.299490 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -374.299490 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -374.455013 (E_RNA) where: Base-Base interactions energy: -263.259 where: short stacking energy: -117.241 Base-Backbone interact. energy: -0.290 local terms energy: -110.906917 where: bonds (distance) C4'-P energy: -23.632 bonds (distance) P-C4' energy: -20.640 flat angles C4'-P-C4' energy: -21.469 flat angles P-C4'-P energy: -13.901 tors. eta vs tors. theta energy: -31.265 Dist. restrs. and SS energy: 0.156 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 272 Temperature: 1.300000 Total energy: -351.992766 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -351.992766 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -352.822499 (E_RNA) where: Base-Base interactions energy: -222.540 where: short stacking energy: -106.804 Base-Backbone interact. energy: -0.075 local terms energy: -130.207032 where: bonds (distance) C4'-P energy: -28.713 bonds (distance) P-C4' energy: -31.070 flat angles C4'-P-C4' energy: -25.181 flat angles P-C4'-P energy: -13.810 tors. eta vs tors. theta energy: -31.433 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: 10, replica: 1 ===================================== Write number: 272 Temperature: 1.350000 Total energy: -323.038413 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -323.038413 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -323.524788 (E_RNA) where: Base-Base interactions energy: -219.028 where: short stacking energy: -101.020 Base-Backbone interact. energy: -0.733 local terms energy: -103.764020 where: bonds (distance) C4'-P energy: -19.017 bonds (distance) P-C4' energy: -17.019 flat angles C4'-P-C4' energy: -26.779 flat angles P-C4'-P energy: -16.504 tors. eta vs tors. theta energy: -24.445 Dist. restrs. and SS energy: 0.486 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 273 Temperature: 0.900000 Total energy: -481.128404 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.128404 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.995810 (E_RNA) where: Base-Base interactions energy: -328.360 where: short stacking energy: -156.784 Base-Backbone interact. energy: 0.377 local terms energy: -155.013593 where: bonds (distance) C4'-P energy: -25.130 bonds (distance) P-C4' energy: -26.917 flat angles C4'-P-C4' energy: -33.347 flat angles P-C4'-P energy: -24.517 tors. eta vs tors. theta energy: -45.101 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: 10 ===================================== Write number: 273 Temperature: 0.950000 Total energy: -474.052271 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -474.052271 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -474.344642 (E_RNA) where: Base-Base interactions energy: -322.626 where: short stacking energy: -144.633 Base-Backbone interact. energy: 1.064 local terms energy: -152.782683 where: bonds (distance) C4'-P energy: -31.877 bonds (distance) P-C4' energy: -27.161 flat angles C4'-P-C4' energy: -32.344 flat angles P-C4'-P energy: -21.921 tors. eta vs tors. theta energy: -39.481 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: 3, replica: 9 ===================================== Write number: 273 Temperature: 1.000000 Total energy: -458.311145 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -458.311145 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -458.535087 (E_RNA) where: Base-Base interactions energy: -309.436 where: short stacking energy: -149.320 Base-Backbone interact. energy: -0.034 local terms energy: -149.064734 where: bonds (distance) C4'-P energy: -26.822 bonds (distance) P-C4' energy: -22.097 flat angles C4'-P-C4' energy: -30.158 flat angles P-C4'-P energy: -25.560 tors. eta vs tors. theta energy: -44.429 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: 7 ===================================== Write number: 273 Temperature: 1.050000 Total energy: -447.603421 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -447.603421 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -448.162397 (E_RNA) where: Base-Base interactions energy: -306.868 where: short stacking energy: -131.684 Base-Backbone interact. energy: 0.818 local terms energy: -142.111820 where: bonds (distance) C4'-P energy: -25.364 bonds (distance) P-C4' energy: -26.214 flat angles C4'-P-C4' energy: -31.228 flat angles P-C4'-P energy: -17.818 tors. eta vs tors. theta energy: -41.487 Dist. restrs. and SS energy: 0.559 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 273 Temperature: 1.100000 Total energy: -408.448661 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -408.448661 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -408.492676 (E_RNA) where: Base-Base interactions energy: -277.737 where: short stacking energy: -133.668 Base-Backbone interact. energy: -1.547 local terms energy: -129.208568 where: bonds (distance) C4'-P energy: -20.216 bonds (distance) P-C4' energy: -28.182 flat angles C4'-P-C4' energy: -28.597 flat angles P-C4'-P energy: -17.501 tors. eta vs tors. theta energy: -34.712 Dist. restrs. and SS energy: 0.044 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 273 Temperature: 1.150000 Total energy: -404.254856 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -404.254856 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -405.163946 (E_RNA) where: Base-Base interactions energy: -275.410 where: short stacking energy: -124.724 Base-Backbone interact. energy: 0.574 local terms energy: -130.328377 where: bonds (distance) C4'-P energy: -25.117 bonds (distance) P-C4' energy: -28.182 flat angles C4'-P-C4' energy: -27.875 flat angles P-C4'-P energy: -14.803 tors. eta vs tors. theta energy: -34.352 Dist. restrs. and SS energy: 0.909 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 273 Temperature: 1.200000 Total energy: -412.975562 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -412.975562 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -413.180884 (E_RNA) where: Base-Base interactions energy: -290.421 where: short stacking energy: -125.290 Base-Backbone interact. energy: -0.230 local terms energy: -122.529917 where: bonds (distance) C4'-P energy: -22.234 bonds (distance) P-C4' energy: -16.019 flat angles C4'-P-C4' energy: -29.990 flat angles P-C4'-P energy: -18.105 tors. eta vs tors. theta energy: -36.182 Dist. restrs. and SS energy: 0.205 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 273 Temperature: 1.250000 Total energy: -392.072960 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -392.072960 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -392.137183 (E_RNA) where: Base-Base interactions energy: -266.157 where: short stacking energy: -114.228 Base-Backbone interact. energy: 0.202 local terms energy: -126.182592 where: bonds (distance) C4'-P energy: -22.855 bonds (distance) P-C4' energy: -21.809 flat angles C4'-P-C4' energy: -29.507 flat angles P-C4'-P energy: -20.476 tors. eta vs tors. theta energy: -31.535 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: 4 ===================================== Write number: 273 Temperature: 1.300000 Total energy: -366.145343 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -366.145343 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -366.564731 (E_RNA) where: Base-Base interactions energy: -242.558 where: short stacking energy: -115.387 Base-Backbone interact. energy: -0.854 local terms energy: -123.152327 where: bonds (distance) C4'-P energy: -16.268 bonds (distance) P-C4' energy: -26.448 flat angles C4'-P-C4' energy: -28.509 flat angles P-C4'-P energy: -21.281 tors. eta vs tors. theta energy: -30.646 Dist. restrs. and SS energy: 0.419 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 273 Temperature: 1.350000 Total energy: -355.304201 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -355.304201 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -355.999474 (E_RNA) where: Base-Base interactions energy: -226.521 where: short stacking energy: -108.111 Base-Backbone interact. energy: -0.228 local terms energy: -129.250222 where: bonds (distance) C4'-P energy: -25.160 bonds (distance) P-C4' energy: -25.251 flat angles C4'-P-C4' energy: -27.538 flat angles P-C4'-P energy: -18.623 tors. eta vs tors. theta energy: -32.677 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: 10 ===================================== Write number: 274 Temperature: 0.900000 Total energy: -481.509309 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.509309 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.702939 (E_RNA) where: Base-Base interactions energy: -331.685 where: short stacking energy: -144.370 Base-Backbone interact. energy: 0.595 local terms energy: -150.612885 where: bonds (distance) C4'-P energy: -27.135 bonds (distance) P-C4' energy: -26.665 flat angles C4'-P-C4' energy: -30.793 flat angles P-C4'-P energy: -24.312 tors. eta vs tors. theta energy: -41.708 Dist. restrs. and SS energy: 0.194 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 274 Temperature: 0.950000 Total energy: -477.037649 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.037649 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.991200 (E_RNA) where: Base-Base interactions energy: -322.091 where: short stacking energy: -151.857 Base-Backbone interact. energy: -0.005 local terms energy: -155.895838 where: bonds (distance) C4'-P energy: -26.923 bonds (distance) P-C4' energy: -27.156 flat angles C4'-P-C4' energy: -32.533 flat angles P-C4'-P energy: -23.114 tors. eta vs tors. theta energy: -46.170 Dist. restrs. and SS energy: 0.954 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 274 Temperature: 1.000000 Total energy: -449.385096 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -449.385096 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -449.540621 (E_RNA) where: Base-Base interactions energy: -315.276 where: short stacking energy: -133.753 Base-Backbone interact. energy: -0.778 local terms energy: -133.486135 where: bonds (distance) C4'-P energy: -27.871 bonds (distance) P-C4' energy: -24.442 flat angles C4'-P-C4' energy: -24.398 flat angles P-C4'-P energy: -17.150 tors. eta vs tors. theta energy: -39.625 Dist. restrs. and SS energy: 0.156 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 274 Temperature: 1.050000 Total energy: -455.816816 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -455.816816 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -455.913292 (E_RNA) where: Base-Base interactions energy: -309.776 where: short stacking energy: -151.256 Base-Backbone interact. energy: -0.060 local terms energy: -146.077463 where: bonds (distance) C4'-P energy: -25.756 bonds (distance) P-C4' energy: -23.913 flat angles C4'-P-C4' energy: -28.495 flat angles P-C4'-P energy: -23.142 tors. eta vs tors. theta energy: -44.770 Dist. restrs. and SS energy: 0.096 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 274 Temperature: 1.100000 Total energy: -406.404885 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -406.404885 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -406.509807 (E_RNA) where: Base-Base interactions energy: -271.396 where: short stacking energy: -118.638 Base-Backbone interact. energy: -1.006 local terms energy: -134.108161 where: bonds (distance) C4'-P energy: -24.792 bonds (distance) P-C4' energy: -29.451 flat angles C4'-P-C4' energy: -25.850 flat angles P-C4'-P energy: -22.954 tors. eta vs tors. theta energy: -31.060 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: 5 ===================================== Write number: 274 Temperature: 1.150000 Total energy: -410.742501 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -410.742501 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -410.922669 (E_RNA) where: Base-Base interactions energy: -283.692 where: short stacking energy: -128.825 Base-Backbone interact. energy: -0.028 local terms energy: -127.202985 where: bonds (distance) C4'-P energy: -18.430 bonds (distance) P-C4' energy: -26.469 flat angles C4'-P-C4' energy: -30.497 flat angles P-C4'-P energy: -14.719 tors. eta vs tors. theta energy: -37.089 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: 8 ===================================== Write number: 274 Temperature: 1.200000 Total energy: -395.124944 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -395.124944 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -395.537923 (E_RNA) where: Base-Base interactions energy: -272.165 where: short stacking energy: -124.750 Base-Backbone interact. energy: -0.304 local terms energy: -123.068189 where: bonds (distance) C4'-P energy: -18.041 bonds (distance) P-C4' energy: -21.322 flat angles C4'-P-C4' energy: -27.147 flat angles P-C4'-P energy: -16.135 tors. eta vs tors. theta energy: -40.424 Dist. restrs. and SS energy: 0.413 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 274 Temperature: 1.250000 Total energy: -401.384178 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -401.384178 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -401.560185 (E_RNA) where: Base-Base interactions energy: -278.591 where: short stacking energy: -133.879 Base-Backbone interact. energy: -0.609 local terms energy: -122.360009 where: bonds (distance) C4'-P energy: -21.755 bonds (distance) P-C4' energy: -17.862 flat angles C4'-P-C4' energy: -28.135 flat angles P-C4'-P energy: -16.749 tors. eta vs tors. theta energy: -37.859 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: 4 ===================================== Write number: 274 Temperature: 1.300000 Total energy: -363.774031 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -363.774031 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -363.917191 (E_RNA) where: Base-Base interactions energy: -247.382 where: short stacking energy: -115.470 Base-Backbone interact. energy: 1.308 local terms energy: -117.843498 where: bonds (distance) C4'-P energy: -24.977 bonds (distance) P-C4' energy: -21.584 flat angles C4'-P-C4' energy: -16.296 flat angles P-C4'-P energy: -22.432 tors. eta vs tors. theta energy: -32.556 Dist. restrs. and SS energy: 0.143 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 274 Temperature: 1.350000 Total energy: -355.774412 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -355.774412 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -356.137024 (E_RNA) where: Base-Base interactions energy: -237.918 where: short stacking energy: -114.912 Base-Backbone interact. energy: -0.846 local terms energy: -117.372345 where: bonds (distance) C4'-P energy: -11.570 bonds (distance) P-C4' energy: -19.182 flat angles C4'-P-C4' energy: -30.377 flat angles P-C4'-P energy: -19.164 tors. eta vs tors. theta energy: -37.080 Dist. restrs. and SS energy: 0.363 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 275 Temperature: 0.900000 Total energy: -484.266315 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.266315 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.375183 (E_RNA) where: Base-Base interactions energy: -327.240 where: short stacking energy: -151.796 Base-Backbone interact. energy: -1.006 local terms energy: -156.128956 where: bonds (distance) C4'-P energy: -25.645 bonds (distance) P-C4' energy: -31.315 flat angles C4'-P-C4' energy: -32.700 flat angles P-C4'-P energy: -24.993 tors. eta vs tors. theta energy: -41.476 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: 7 ===================================== Write number: 275 Temperature: 0.950000 Total energy: -456.056115 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -456.056115 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -456.223019 (E_RNA) where: Base-Base interactions energy: -310.616 where: short stacking energy: -131.149 Base-Backbone interact. energy: 2.055 local terms energy: -147.662133 where: bonds (distance) C4'-P energy: -27.262 bonds (distance) P-C4' energy: -28.297 flat angles C4'-P-C4' energy: -30.989 flat angles P-C4'-P energy: -24.756 tors. eta vs tors. theta energy: -36.358 Dist. restrs. and SS energy: 0.167 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 275 Temperature: 1.000000 Total energy: -463.869107 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -463.869107 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -465.719118 (E_RNA) where: Base-Base interactions energy: -318.240 where: short stacking energy: -138.261 Base-Backbone interact. energy: -0.001 local terms energy: -147.478440 where: bonds (distance) C4'-P energy: -22.610 bonds (distance) P-C4' energy: -25.391 flat angles C4'-P-C4' energy: -33.886 flat angles P-C4'-P energy: -17.988 tors. eta vs tors. theta energy: -47.603 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: 9 ===================================== Write number: 275 Temperature: 1.050000 Total energy: -434.395342 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -434.395342 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -434.579062 (E_RNA) where: Base-Base interactions energy: -293.364 where: short stacking energy: -138.992 Base-Backbone interact. energy: -0.015 local terms energy: -141.200702 where: bonds (distance) C4'-P energy: -21.118 bonds (distance) P-C4' energy: -23.723 flat angles C4'-P-C4' energy: -29.369 flat angles P-C4'-P energy: -22.711 tors. eta vs tors. theta energy: -44.280 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: 6 ===================================== Write number: 275 Temperature: 1.100000 Total energy: -398.675587 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -398.675587 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -398.902625 (E_RNA) where: Base-Base interactions energy: -272.320 where: short stacking energy: -130.456 Base-Backbone interact. energy: -0.003 local terms energy: -126.579337 where: bonds (distance) C4'-P energy: -16.359 bonds (distance) P-C4' energy: -22.159 flat angles C4'-P-C4' energy: -30.790 flat angles P-C4'-P energy: -15.725 tors. eta vs tors. theta energy: -41.546 Dist. restrs. and SS energy: 0.227 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 275 Temperature: 1.150000 Total energy: -421.660933 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -421.660933 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -421.725590 (E_RNA) where: Base-Base interactions energy: -291.055 where: short stacking energy: -124.309 Base-Backbone interact. energy: -0.052 local terms energy: -130.619259 where: bonds (distance) C4'-P energy: -24.426 bonds (distance) P-C4' energy: -28.411 flat angles C4'-P-C4' energy: -18.677 flat angles P-C4'-P energy: -18.010 tors. eta vs tors. theta energy: -41.095 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: 5 ===================================== Write number: 275 Temperature: 1.200000 Total energy: -410.889293 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -410.889293 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -411.042390 (E_RNA) where: Base-Base interactions energy: -271.440 where: short stacking energy: -137.226 Base-Backbone interact. energy: -0.349 local terms energy: -139.254217 where: bonds (distance) C4'-P energy: -22.903 bonds (distance) P-C4' energy: -26.877 flat angles C4'-P-C4' energy: -29.097 flat angles P-C4'-P energy: -19.380 tors. eta vs tors. theta energy: -40.996 Dist. restrs. and SS energy: 0.153 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 275 Temperature: 1.250000 Total energy: -360.954859 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -360.954859 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -363.332917 (E_RNA) where: Base-Base interactions energy: -236.101 where: short stacking energy: -101.457 Base-Backbone interact. energy: 1.320 local terms energy: -128.552858 where: bonds (distance) C4'-P energy: -23.683 bonds (distance) P-C4' energy: -27.685 flat angles C4'-P-C4' energy: -28.029 flat angles P-C4'-P energy: -20.033 tors. eta vs tors. theta energy: -29.123 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: 9, replica: 2 ===================================== Write number: 275 Temperature: 1.300000 Total energy: -386.415071 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -386.415071 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -386.812523 (E_RNA) where: Base-Base interactions energy: -260.109 where: short stacking energy: -117.566 Base-Backbone interact. energy: -0.682 local terms energy: -126.021485 where: bonds (distance) C4'-P energy: -21.675 bonds (distance) P-C4' energy: -21.831 flat angles C4'-P-C4' energy: -28.640 flat angles P-C4'-P energy: -16.923 tors. eta vs tors. theta energy: -36.952 Dist. restrs. and SS energy: 0.397 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 275 Temperature: 1.350000 Total energy: -360.224758 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -360.224758 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -360.637526 (E_RNA) where: Base-Base interactions energy: -243.287 where: short stacking energy: -112.592 Base-Backbone interact. energy: -2.053 local terms energy: -115.298095 where: bonds (distance) C4'-P energy: -25.975 bonds (distance) P-C4' energy: -20.748 flat angles C4'-P-C4' energy: -27.368 flat angles P-C4'-P energy: -9.711 tors. eta vs tors. theta energy: -31.495 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: 7 ===================================== Write number: 276 Temperature: 0.900000 Total energy: -457.142492 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -457.142492 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -457.244824 (E_RNA) where: Base-Base interactions energy: -310.874 where: short stacking energy: -131.384 Base-Backbone interact. energy: -0.164 local terms energy: -146.207080 where: bonds (distance) C4'-P energy: -29.979 bonds (distance) P-C4' energy: -30.421 flat angles C4'-P-C4' energy: -28.486 flat angles P-C4'-P energy: -15.878 tors. eta vs tors. theta energy: -41.443 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: 276 Temperature: 0.950000 Total energy: -462.023412 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -462.023412 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -462.171223 (E_RNA) where: Base-Base interactions energy: -314.546 where: short stacking energy: -141.972 Base-Backbone interact. energy: -1.222 local terms energy: -146.403089 where: bonds (distance) C4'-P energy: -22.113 bonds (distance) P-C4' energy: -26.743 flat angles C4'-P-C4' energy: -30.997 flat angles P-C4'-P energy: -25.191 tors. eta vs tors. theta energy: -41.359 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: 3 ===================================== Write number: 276 Temperature: 1.000000 Total energy: -467.642786 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -467.642786 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -467.805930 (E_RNA) where: Base-Base interactions energy: -325.418 where: short stacking energy: -148.613 Base-Backbone interact. energy: -0.027 local terms energy: -142.360067 where: bonds (distance) C4'-P energy: -25.583 bonds (distance) P-C4' energy: -22.465 flat angles C4'-P-C4' energy: -32.594 flat angles P-C4'-P energy: -23.225 tors. eta vs tors. theta energy: -38.494 Dist. restrs. and SS energy: 0.163 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 276 Temperature: 1.050000 Total energy: -447.001461 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -447.001461 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -447.131074 (E_RNA) where: Base-Base interactions energy: -308.567 where: short stacking energy: -144.512 Base-Backbone interact. energy: -0.978 local terms energy: -137.586850 where: bonds (distance) C4'-P energy: -23.777 bonds (distance) P-C4' energy: -19.971 flat angles C4'-P-C4' energy: -29.385 flat angles P-C4'-P energy: -18.009 tors. eta vs tors. theta energy: -46.445 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: 276 Temperature: 1.100000 Total energy: -439.663148 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -439.663148 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -439.746927 (E_RNA) where: Base-Base interactions energy: -294.627 where: short stacking energy: -133.169 Base-Backbone interact. energy: 0.281 local terms energy: -145.401176 where: bonds (distance) C4'-P energy: -25.053 bonds (distance) P-C4' energy: -29.690 flat angles C4'-P-C4' energy: -28.474 flat angles P-C4'-P energy: -21.947 tors. eta vs tors. theta energy: -40.237 Dist. restrs. and SS energy: 0.084 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 276 Temperature: 1.150000 Total energy: -429.819702 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -429.819702 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -430.608981 (E_RNA) where: Base-Base interactions energy: -301.082 where: short stacking energy: -126.441 Base-Backbone interact. energy: -0.110 local terms energy: -129.416532 where: bonds (distance) C4'-P energy: -23.175 bonds (distance) P-C4' energy: -28.118 flat angles C4'-P-C4' energy: -24.723 flat angles P-C4'-P energy: -14.131 tors. eta vs tors. theta energy: -39.270 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: 7, replica: 5 ===================================== Write number: 276 Temperature: 1.200000 Total energy: -401.447751 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -401.447751 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -401.999401 (E_RNA) where: Base-Base interactions energy: -272.561 where: short stacking energy: -118.739 Base-Backbone interact. energy: 0.306 local terms energy: -129.743830 where: bonds (distance) C4'-P energy: -24.615 bonds (distance) P-C4' energy: -20.902 flat angles C4'-P-C4' energy: -27.857 flat angles P-C4'-P energy: -20.046 tors. eta vs tors. theta energy: -36.324 Dist. restrs. and SS energy: 0.552 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 276 Temperature: 1.250000 Total energy: -381.082817 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -381.082817 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -382.057998 (E_RNA) where: Base-Base interactions energy: -263.056 where: short stacking energy: -121.943 Base-Backbone interact. energy: -0.029 local terms energy: -118.973431 where: bonds (distance) C4'-P energy: -25.426 bonds (distance) P-C4' energy: -22.562 flat angles C4'-P-C4' energy: -23.406 flat angles P-C4'-P energy: -13.754 tors. eta vs tors. theta energy: -33.826 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: 276 Temperature: 1.300000 Total energy: -402.921224 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -402.921224 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -405.680002 (E_RNA) where: Base-Base interactions energy: -272.563 where: short stacking energy: -127.795 Base-Backbone interact. energy: -0.055 local terms energy: -133.061531 where: bonds (distance) C4'-P energy: -25.740 bonds (distance) P-C4' energy: -22.690 flat angles C4'-P-C4' energy: -29.743 flat angles P-C4'-P energy: -17.274 tors. eta vs tors. theta energy: -37.615 Dist. restrs. and SS energy: 2.759 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 276 Temperature: 1.350000 Total energy: -340.470559 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -340.470559 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -340.787737 (E_RNA) where: Base-Base interactions energy: -220.890 where: short stacking energy: -103.953 Base-Backbone interact. energy: -0.112 local terms energy: -119.785576 where: bonds (distance) C4'-P energy: -22.829 bonds (distance) P-C4' energy: -23.476 flat angles C4'-P-C4' energy: -21.063 flat angles P-C4'-P energy: -18.200 tors. eta vs tors. theta energy: -34.218 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: 7 ===================================== Write number: 277 Temperature: 0.900000 Total energy: -465.552217 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -465.552217 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -465.612385 (E_RNA) where: Base-Base interactions energy: -311.220 where: short stacking energy: -135.248 Base-Backbone interact. energy: -0.220 local terms energy: -154.172200 where: bonds (distance) C4'-P energy: -29.065 bonds (distance) P-C4' energy: -28.287 flat angles C4'-P-C4' energy: -33.798 flat angles P-C4'-P energy: -25.255 tors. eta vs tors. theta energy: -37.767 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: 277 Temperature: 0.950000 Total energy: -466.628587 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -466.628587 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -466.662192 (E_RNA) where: Base-Base interactions energy: -325.702 where: short stacking energy: -134.528 Base-Backbone interact. energy: -0.230 local terms energy: -140.730020 where: bonds (distance) C4'-P energy: -23.144 bonds (distance) P-C4' energy: -26.237 flat angles C4'-P-C4' energy: -30.116 flat angles P-C4'-P energy: -22.760 tors. eta vs tors. theta energy: -38.472 Dist. restrs. and SS energy: 0.034 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 277 Temperature: 1.000000 Total energy: -457.073319 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -457.073319 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -457.165962 (E_RNA) where: Base-Base interactions energy: -311.250 where: short stacking energy: -137.039 Base-Backbone interact. energy: -0.206 local terms energy: -145.710445 where: bonds (distance) C4'-P energy: -23.812 bonds (distance) P-C4' energy: -26.781 flat angles C4'-P-C4' energy: -30.768 flat angles P-C4'-P energy: -22.435 tors. eta vs tors. theta energy: -41.915 Dist. restrs. and SS energy: 0.093 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 277 Temperature: 1.050000 Total energy: -452.232188 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -452.232188 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -452.317597 (E_RNA) where: Base-Base interactions energy: -299.306 where: short stacking energy: -143.386 Base-Backbone interact. energy: -0.597 local terms energy: -152.414317 where: bonds (distance) C4'-P energy: -24.693 bonds (distance) P-C4' energy: -25.942 flat angles C4'-P-C4' energy: -32.367 flat angles P-C4'-P energy: -22.287 tors. eta vs tors. theta energy: -47.124 Dist. restrs. and SS energy: 0.085 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 277 Temperature: 1.100000 Total energy: -445.007069 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -445.007069 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -445.125384 (E_RNA) where: Base-Base interactions energy: -299.818 where: short stacking energy: -134.821 Base-Backbone interact. energy: -0.730 local terms energy: -144.577339 where: bonds (distance) C4'-P energy: -26.127 bonds (distance) P-C4' energy: -26.211 flat angles C4'-P-C4' energy: -32.122 flat angles P-C4'-P energy: -21.594 tors. eta vs tors. theta energy: -38.523 Dist. restrs. and SS energy: 0.118 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 277 Temperature: 1.150000 Total energy: -422.451681 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -422.451681 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -422.478580 (E_RNA) where: Base-Base interactions energy: -294.814 where: short stacking energy: -121.250 Base-Backbone interact. energy: -0.700 local terms energy: -126.964262 where: bonds (distance) C4'-P energy: -22.974 bonds (distance) P-C4' energy: -24.131 flat angles C4'-P-C4' energy: -26.055 flat angles P-C4'-P energy: -16.572 tors. eta vs tors. theta energy: -37.232 Dist. restrs. and SS energy: 0.027 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 277 Temperature: 1.200000 Total energy: -396.909263 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -396.909263 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -397.139089 (E_RNA) where: Base-Base interactions energy: -266.655 where: short stacking energy: -112.847 Base-Backbone interact. energy: -0.053 local terms energy: -130.431900 where: bonds (distance) C4'-P energy: -23.343 bonds (distance) P-C4' energy: -25.092 flat angles C4'-P-C4' energy: -27.086 flat angles P-C4'-P energy: -20.523 tors. eta vs tors. theta energy: -34.389 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: 2 ===================================== Write number: 277 Temperature: 1.250000 Total energy: -378.339966 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -378.339966 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -378.906395 (E_RNA) where: Base-Base interactions energy: -266.341 where: short stacking energy: -116.261 Base-Backbone interact. energy: -0.738 local terms energy: -111.827362 where: bonds (distance) C4'-P energy: -16.508 bonds (distance) P-C4' energy: -24.538 flat angles C4'-P-C4' energy: -24.740 flat angles P-C4'-P energy: -11.725 tors. eta vs tors. theta energy: -34.315 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: 4 ===================================== Write number: 277 Temperature: 1.300000 Total energy: -348.796146 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -348.796146 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -349.207385 (E_RNA) where: Base-Base interactions energy: -231.959 where: short stacking energy: -109.882 Base-Backbone interact. energy: -0.151 local terms energy: -117.097705 where: bonds (distance) C4'-P energy: -27.554 bonds (distance) P-C4' energy: -25.717 flat angles C4'-P-C4' energy: -21.770 flat angles P-C4'-P energy: -14.676 tors. eta vs tors. theta energy: -27.381 Dist. restrs. and SS energy: 0.411 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 277 Temperature: 1.350000 Total energy: -339.508499 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -339.508499 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -340.477263 (E_RNA) where: Base-Base interactions energy: -229.744 where: short stacking energy: -100.879 Base-Backbone interact. energy: -1.307 local terms energy: -109.426755 where: bonds (distance) C4'-P energy: -23.381 bonds (distance) P-C4' energy: -16.129 flat angles C4'-P-C4' energy: -21.591 flat angles P-C4'-P energy: -19.828 tors. eta vs tors. theta energy: -28.497 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: 1, replica: 10 ===================================== Write number: 278 Temperature: 0.900000 Total energy: -468.543441 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -468.543441 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -469.630414 (E_RNA) where: Base-Base interactions energy: -325.541 where: short stacking energy: -140.482 Base-Backbone interact. energy: -0.077 local terms energy: -144.012599 where: bonds (distance) C4'-P energy: -30.253 bonds (distance) P-C4' energy: -25.159 flat angles C4'-P-C4' energy: -28.325 flat angles P-C4'-P energy: -19.308 tors. eta vs tors. theta energy: -40.967 Dist. restrs. and SS energy: 1.087 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 278 Temperature: 0.950000 Total energy: -451.193792 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -451.193792 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -451.450531 (E_RNA) where: Base-Base interactions energy: -307.960 where: short stacking energy: -131.225 Base-Backbone interact. energy: 0.050 local terms energy: -143.540912 where: bonds (distance) C4'-P energy: -22.379 bonds (distance) P-C4' energy: -26.635 flat angles C4'-P-C4' energy: -30.564 flat angles P-C4'-P energy: -20.190 tors. eta vs tors. theta energy: -43.774 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: 3 ===================================== Write number: 278 Temperature: 1.000000 Total energy: -458.700510 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -458.700510 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -458.727765 (E_RNA) where: Base-Base interactions energy: -316.030 where: short stacking energy: -142.973 Base-Backbone interact. energy: -0.182 local terms energy: -142.515471 where: bonds (distance) C4'-P energy: -23.101 bonds (distance) P-C4' energy: -27.143 flat angles C4'-P-C4' energy: -28.017 flat angles P-C4'-P energy: -23.802 tors. eta vs tors. theta energy: -40.452 Dist. restrs. and SS energy: 0.027 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 278 Temperature: 1.050000 Total energy: -436.146828 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -436.146828 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -436.323039 (E_RNA) where: Base-Base interactions energy: -291.647 where: short stacking energy: -139.392 Base-Backbone interact. energy: -0.007 local terms energy: -144.669771 where: bonds (distance) C4'-P energy: -25.897 bonds (distance) P-C4' energy: -23.459 flat angles C4'-P-C4' energy: -30.172 flat angles P-C4'-P energy: -22.671 tors. eta vs tors. theta energy: -42.470 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: 6 ===================================== Write number: 278 Temperature: 1.100000 Total energy: -438.100394 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -438.100394 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -438.167034 (E_RNA) where: Base-Base interactions energy: -308.309 where: short stacking energy: -134.437 Base-Backbone interact. energy: 0.957 local terms energy: -130.814840 where: bonds (distance) C4'-P energy: -18.803 bonds (distance) P-C4' energy: -27.793 flat angles C4'-P-C4' energy: -25.244 flat angles P-C4'-P energy: -19.346 tors. eta vs tors. theta energy: -39.630 Dist. restrs. and SS energy: 0.067 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 278 Temperature: 1.150000 Total energy: -415.556444 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -415.556444 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -415.701346 (E_RNA) where: Base-Base interactions energy: -283.235 where: short stacking energy: -132.788 Base-Backbone interact. energy: -0.119 local terms energy: -132.347752 where: bonds (distance) C4'-P energy: -23.680 bonds (distance) P-C4' energy: -24.101 flat angles C4'-P-C4' energy: -28.221 flat angles P-C4'-P energy: -19.224 tors. eta vs tors. theta energy: -37.121 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: 2 ===================================== Write number: 278 Temperature: 1.200000 Total energy: -384.844836 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -384.844836 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -384.900554 (E_RNA) where: Base-Base interactions energy: -255.547 where: short stacking energy: -119.275 Base-Backbone interact. energy: -0.190 local terms energy: -129.163551 where: bonds (distance) C4'-P energy: -28.219 bonds (distance) P-C4' energy: -23.422 flat angles C4'-P-C4' energy: -26.853 flat angles P-C4'-P energy: -18.738 tors. eta vs tors. theta energy: -31.932 Dist. restrs. and SS energy: 0.056 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 278 Temperature: 1.250000 Total energy: -373.804367 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -373.804367 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -374.029989 (E_RNA) where: Base-Base interactions energy: -263.575 where: short stacking energy: -124.206 Base-Backbone interact. energy: -0.394 local terms energy: -110.061603 where: bonds (distance) C4'-P energy: -15.029 bonds (distance) P-C4' energy: -19.672 flat angles C4'-P-C4' energy: -27.527 flat angles P-C4'-P energy: -16.201 tors. eta vs tors. theta energy: -31.631 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: 4 ===================================== Write number: 278 Temperature: 1.300000 Total energy: -382.848199 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -382.848199 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -382.999546 (E_RNA) where: Base-Base interactions energy: -250.547 where: short stacking energy: -118.597 Base-Backbone interact. energy: 0.703 local terms energy: -133.156019 where: bonds (distance) C4'-P energy: -26.298 bonds (distance) P-C4' energy: -25.490 flat angles C4'-P-C4' energy: -27.591 flat angles P-C4'-P energy: -17.809 tors. eta vs tors. theta energy: -35.968 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: 1 ===================================== Write number: 278 Temperature: 1.350000 Total energy: -353.370514 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -353.370514 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -353.638272 (E_RNA) where: Base-Base interactions energy: -228.971 where: short stacking energy: -106.457 Base-Backbone interact. energy: -0.077 local terms energy: -124.590324 where: bonds (distance) C4'-P energy: -27.548 bonds (distance) P-C4' energy: -26.892 flat angles C4'-P-C4' energy: -27.353 flat angles P-C4'-P energy: -9.322 tors. eta vs tors. theta energy: -33.475 Dist. restrs. and SS energy: 0.268 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 279 Temperature: 0.900000 Total energy: -475.560103 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -475.560103 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -475.843296 (E_RNA) where: Base-Base interactions energy: -323.706 where: short stacking energy: -136.052 Base-Backbone interact. energy: -0.816 local terms energy: -151.320534 where: bonds (distance) C4'-P energy: -23.795 bonds (distance) P-C4' energy: -32.532 flat angles C4'-P-C4' energy: -32.663 flat angles P-C4'-P energy: -22.006 tors. eta vs tors. theta energy: -40.325 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: 3 ===================================== Write number: 279 Temperature: 0.950000 Total energy: -467.052777 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -467.052777 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -467.826186 (E_RNA) where: Base-Base interactions energy: -325.722 where: short stacking energy: -143.669 Base-Backbone interact. energy: -0.104 local terms energy: -142.000174 where: bonds (distance) C4'-P energy: -17.382 bonds (distance) P-C4' energy: -26.220 flat angles C4'-P-C4' energy: -29.950 flat angles P-C4'-P energy: -22.500 tors. eta vs tors. theta energy: -45.947 Dist. restrs. and SS energy: 0.773 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 279 Temperature: 1.000000 Total energy: -447.174409 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -447.174409 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -447.320955 (E_RNA) where: Base-Base interactions energy: -311.710 where: short stacking energy: -138.754 Base-Backbone interact. energy: -0.416 local terms energy: -135.195124 where: bonds (distance) C4'-P energy: -19.229 bonds (distance) P-C4' energy: -29.214 flat angles C4'-P-C4' energy: -27.566 flat angles P-C4'-P energy: -15.498 tors. eta vs tors. theta energy: -43.688 Dist. restrs. and SS energy: 0.147 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 279 Temperature: 1.050000 Total energy: -447.471857 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -447.471857 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -447.521392 (E_RNA) where: Base-Base interactions energy: -298.160 where: short stacking energy: -145.834 Base-Backbone interact. energy: -0.061 local terms energy: -149.299713 where: bonds (distance) C4'-P energy: -25.468 bonds (distance) P-C4' energy: -30.056 flat angles C4'-P-C4' energy: -29.173 flat angles P-C4'-P energy: -21.021 tors. eta vs tors. theta energy: -43.581 Dist. restrs. and SS energy: 0.050 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 279 Temperature: 1.100000 Total energy: -418.865627 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -418.865627 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -419.231287 (E_RNA) where: Base-Base interactions energy: -281.781 where: short stacking energy: -136.051 Base-Backbone interact. energy: -0.226 local terms energy: -137.224634 where: bonds (distance) C4'-P energy: -28.635 bonds (distance) P-C4' energy: -26.508 flat angles C4'-P-C4' energy: -25.124 flat angles P-C4'-P energy: -18.440 tors. eta vs tors. theta energy: -38.517 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: 8 ===================================== Write number: 279 Temperature: 1.150000 Total energy: -420.569816 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -420.569816 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -421.169476 (E_RNA) where: Base-Base interactions energy: -282.682 where: short stacking energy: -122.251 Base-Backbone interact. energy: -0.152 local terms energy: -138.335582 where: bonds (distance) C4'-P energy: -26.758 bonds (distance) P-C4' energy: -27.067 flat angles C4'-P-C4' energy: -27.731 flat angles P-C4'-P energy: -22.546 tors. eta vs tors. theta energy: -34.234 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: 2 ===================================== Write number: 279 Temperature: 1.200000 Total energy: -392.494618 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -392.494618 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -392.646215 (E_RNA) where: Base-Base interactions energy: -257.993 where: short stacking energy: -130.012 Base-Backbone interact. energy: -0.406 local terms energy: -134.246385 where: bonds (distance) C4'-P energy: -27.326 bonds (distance) P-C4' energy: -20.100 flat angles C4'-P-C4' energy: -25.509 flat angles P-C4'-P energy: -21.217 tors. eta vs tors. theta energy: -40.094 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: 279 Temperature: 1.250000 Total energy: -356.328607 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -356.328607 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -356.536613 (E_RNA) where: Base-Base interactions energy: -232.427 where: short stacking energy: -100.408 Base-Backbone interact. energy: -0.546 local terms energy: -123.563945 where: bonds (distance) C4'-P energy: -22.219 bonds (distance) P-C4' energy: -23.820 flat angles C4'-P-C4' energy: -25.046 flat angles P-C4'-P energy: -22.851 tors. eta vs tors. theta energy: -29.628 Dist. restrs. and SS energy: 0.208 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 279 Temperature: 1.300000 Total energy: -352.225639 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -352.225639 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -352.736899 (E_RNA) where: Base-Base interactions energy: -229.264 where: short stacking energy: -120.058 Base-Backbone interact. energy: -0.138 local terms energy: -123.334416 where: bonds (distance) C4'-P energy: -23.698 bonds (distance) P-C4' energy: -27.047 flat angles C4'-P-C4' energy: -23.808 flat angles P-C4'-P energy: -18.621 tors. eta vs tors. theta energy: -30.160 Dist. restrs. and SS energy: 0.511 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 279 Temperature: 1.350000 Total energy: -334.148179 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -334.148179 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -335.043839 (E_RNA) where: Base-Base interactions energy: -217.704 where: short stacking energy: -104.273 Base-Backbone interact. energy: -0.259 local terms energy: -117.080820 where: bonds (distance) C4'-P energy: -26.638 bonds (distance) P-C4' energy: -22.130 flat angles C4'-P-C4' energy: -24.180 flat angles P-C4'-P energy: -14.429 tors. eta vs tors. theta energy: -29.703 Dist. restrs. and SS energy: 0.896 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 280 Temperature: 0.900000 Total energy: -482.429001 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -482.429001 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.869498 (E_RNA) where: Base-Base interactions energy: -337.501 where: short stacking energy: -139.577 Base-Backbone interact. energy: -0.422 local terms energy: -144.947234 where: bonds (distance) C4'-P energy: -24.758 bonds (distance) P-C4' energy: -28.074 flat angles C4'-P-C4' energy: -29.071 flat angles P-C4'-P energy: -22.234 tors. eta vs tors. theta energy: -40.810 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: 2, replica: 10 ===================================== Write number: 280 Temperature: 0.950000 Total energy: -465.587578 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -465.587578 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -465.877263 (E_RNA) where: Base-Base interactions energy: -328.221 where: short stacking energy: -141.231 Base-Backbone interact. energy: -1.148 local terms energy: -136.508359 where: bonds (distance) C4'-P energy: -29.868 bonds (distance) P-C4' energy: -25.606 flat angles C4'-P-C4' energy: -24.056 flat angles P-C4'-P energy: -16.720 tors. eta vs tors. theta energy: -40.258 Dist. restrs. and SS energy: 0.290 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 280 Temperature: 1.000000 Total energy: -450.678591 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -450.678591 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -450.828911 (E_RNA) where: Base-Base interactions energy: -308.137 where: short stacking energy: -150.783 Base-Backbone interact. energy: -0.173 local terms energy: -142.518793 where: bonds (distance) C4'-P energy: -22.426 bonds (distance) P-C4' energy: -29.853 flat angles C4'-P-C4' energy: -27.315 flat angles P-C4'-P energy: -19.170 tors. eta vs tors. theta energy: -43.754 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: 7 ===================================== Write number: 280 Temperature: 1.050000 Total energy: -441.538863 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -441.538863 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -441.702987 (E_RNA) where: Base-Base interactions energy: -300.743 where: short stacking energy: -142.768 Base-Backbone interact. energy: -0.685 local terms energy: -140.274109 where: bonds (distance) C4'-P energy: -21.149 bonds (distance) P-C4' energy: -22.987 flat angles C4'-P-C4' energy: -30.432 flat angles P-C4'-P energy: -20.370 tors. eta vs tors. theta energy: -45.335 Dist. restrs. and SS energy: 0.164 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 280 Temperature: 1.100000 Total energy: -435.008580 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -435.008580 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -435.320725 (E_RNA) where: Base-Base interactions energy: -293.584 where: short stacking energy: -135.427 Base-Backbone interact. energy: -0.253 local terms energy: -141.483211 where: bonds (distance) C4'-P energy: -24.203 bonds (distance) P-C4' energy: -27.876 flat angles C4'-P-C4' energy: -29.071 flat angles P-C4'-P energy: -15.681 tors. eta vs tors. theta energy: -44.653 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: 8 ===================================== Write number: 280 Temperature: 1.150000 Total energy: -435.194205 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -435.194205 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -436.914216 (E_RNA) where: Base-Base interactions energy: -296.730 where: short stacking energy: -134.725 Base-Backbone interact. energy: -0.018 local terms energy: -140.165428 where: bonds (distance) C4'-P energy: -24.470 bonds (distance) P-C4' energy: -25.239 flat angles C4'-P-C4' energy: -28.930 flat angles P-C4'-P energy: -17.318 tors. eta vs tors. theta energy: -44.209 Dist. restrs. and SS energy: 1.720 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 280 Temperature: 1.200000 Total energy: -385.913485 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -385.913485 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -388.234299 (E_RNA) where: Base-Base interactions energy: -257.969 where: short stacking energy: -126.173 Base-Backbone interact. energy: 1.165 local terms energy: -131.430879 where: bonds (distance) C4'-P energy: -27.068 bonds (distance) P-C4' energy: -16.836 flat angles C4'-P-C4' energy: -28.114 flat angles P-C4'-P energy: -23.560 tors. eta vs tors. theta energy: -35.852 Dist. restrs. and SS energy: 2.321 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 280 Temperature: 1.250000 Total energy: -383.656895 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -383.656895 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -383.796441 (E_RNA) where: Base-Base interactions energy: -255.358 where: short stacking energy: -130.092 Base-Backbone interact. energy: -1.036 local terms energy: -127.402815 where: bonds (distance) C4'-P energy: -22.732 bonds (distance) P-C4' energy: -28.346 flat angles C4'-P-C4' energy: -27.156 flat angles P-C4'-P energy: -11.471 tors. eta vs tors. theta energy: -37.698 Dist. restrs. and SS energy: 0.140 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 280 Temperature: 1.300000 Total energy: -376.637358 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -376.637358 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -376.911636 (E_RNA) where: Base-Base interactions energy: -253.629 where: short stacking energy: -106.785 Base-Backbone interact. energy: -0.122 local terms energy: -123.160242 where: bonds (distance) C4'-P energy: -19.353 bonds (distance) P-C4' energy: -25.523 flat angles C4'-P-C4' energy: -27.976 flat angles P-C4'-P energy: -15.944 tors. eta vs tors. theta energy: -34.363 Dist. restrs. and SS energy: 0.274 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 280 Temperature: 1.350000 Total energy: -353.609137 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -353.609137 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -354.097163 (E_RNA) where: Base-Base interactions energy: -245.472 where: short stacking energy: -115.687 Base-Backbone interact. energy: -1.443 local terms energy: -107.182832 where: bonds (distance) C4'-P energy: -18.260 bonds (distance) P-C4' energy: -16.571 flat angles C4'-P-C4' energy: -21.021 flat angles P-C4'-P energy: -15.484 tors. eta vs tors. theta energy: -35.846 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: 1, replica: 3 ===================================== Write number: 281 Temperature: 0.900000 Total energy: -468.442143 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -468.442143 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -468.614702 (E_RNA) where: Base-Base interactions energy: -324.521 where: short stacking energy: -143.495 Base-Backbone interact. energy: -0.521 local terms energy: -143.572055 where: bonds (distance) C4'-P energy: -27.148 bonds (distance) P-C4' energy: -26.916 flat angles C4'-P-C4' energy: -25.898 flat angles P-C4'-P energy: -22.304 tors. eta vs tors. theta energy: -41.307 Dist. restrs. and SS energy: 0.173 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 281 Temperature: 0.950000 Total energy: -458.912536 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -458.912536 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -459.022493 (E_RNA) where: Base-Base interactions energy: -303.936 where: short stacking energy: -143.414 Base-Backbone interact. energy: -0.597 local terms energy: -154.489417 where: bonds (distance) C4'-P energy: -21.661 bonds (distance) P-C4' energy: -29.687 flat angles C4'-P-C4' energy: -33.118 flat angles P-C4'-P energy: -21.351 tors. eta vs tors. theta energy: -48.672 Dist. restrs. and SS energy: 0.110 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 281 Temperature: 1.000000 Total energy: -475.618555 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -475.618555 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -475.779015 (E_RNA) where: Base-Base interactions energy: -329.112 where: short stacking energy: -142.906 Base-Backbone interact. energy: -0.455 local terms energy: -146.211876 where: bonds (distance) C4'-P energy: -25.310 bonds (distance) P-C4' energy: -29.356 flat angles C4'-P-C4' energy: -26.477 flat angles P-C4'-P energy: -24.771 tors. eta vs tors. theta energy: -40.298 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: 4, replica: 7 ===================================== Write number: 281 Temperature: 1.050000 Total energy: -444.414724 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -444.414724 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -444.575462 (E_RNA) where: Base-Base interactions energy: -310.077 where: short stacking energy: -145.008 Base-Backbone interact. energy: -0.248 local terms energy: -134.250727 where: bonds (distance) C4'-P energy: -22.960 bonds (distance) P-C4' energy: -22.108 flat angles C4'-P-C4' energy: -29.137 flat angles P-C4'-P energy: -16.382 tors. eta vs tors. theta energy: -43.664 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: 281 Temperature: 1.100000 Total energy: -439.818476 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -439.818476 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -440.019083 (E_RNA) where: Base-Base interactions energy: -300.772 where: short stacking energy: -137.964 Base-Backbone interact. energy: -0.333 local terms energy: -138.914426 where: bonds (distance) C4'-P energy: -22.121 bonds (distance) P-C4' energy: -21.688 flat angles C4'-P-C4' energy: -31.379 flat angles P-C4'-P energy: -21.252 tors. eta vs tors. theta energy: -42.473 Dist. restrs. and SS energy: 0.201 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 281 Temperature: 1.150000 Total energy: -428.659836 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -428.659836 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -430.087352 (E_RNA) where: Base-Base interactions energy: -294.960 where: short stacking energy: -126.692 Base-Backbone interact. energy: -0.336 local terms energy: -134.791026 where: bonds (distance) C4'-P energy: -22.315 bonds (distance) P-C4' energy: -25.764 flat angles C4'-P-C4' energy: -22.893 flat angles P-C4'-P energy: -21.457 tors. eta vs tors. theta energy: -42.363 Dist. restrs. and SS energy: 1.428 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 281 Temperature: 1.200000 Total energy: -402.395294 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -402.395294 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -403.630975 (E_RNA) where: Base-Base interactions energy: -282.370 where: short stacking energy: -121.549 Base-Backbone interact. energy: -0.287 local terms energy: -120.973876 where: bonds (distance) C4'-P energy: -20.887 bonds (distance) P-C4' energy: -22.929 flat angles C4'-P-C4' energy: -24.710 flat angles P-C4'-P energy: -20.603 tors. eta vs tors. theta energy: -31.843 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: 8, replica: 1 ===================================== Write number: 281 Temperature: 1.250000 Total energy: -364.320222 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -364.320222 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -364.799463 (E_RNA) where: Base-Base interactions energy: -254.202 where: short stacking energy: -113.081 Base-Backbone interact. energy: -0.125 local terms energy: -110.472167 where: bonds (distance) C4'-P energy: -16.663 bonds (distance) P-C4' energy: -19.494 flat angles C4'-P-C4' energy: -23.415 flat angles P-C4'-P energy: -20.849 tors. eta vs tors. theta energy: -30.052 Dist. restrs. and SS energy: 0.479 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 281 Temperature: 1.300000 Total energy: -355.602863 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -355.602863 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -355.688194 (E_RNA) where: Base-Base interactions energy: -234.793 where: short stacking energy: -120.594 Base-Backbone interact. energy: 0.182 local terms energy: -121.077860 where: bonds (distance) C4'-P energy: -23.406 bonds (distance) P-C4' energy: -22.268 flat angles C4'-P-C4' energy: -26.745 flat angles P-C4'-P energy: -16.828 tors. eta vs tors. theta energy: -31.831 Dist. restrs. and SS energy: 0.085 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 281 Temperature: 1.350000 Total energy: -360.912300 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -360.912300 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -363.212589 (E_RNA) where: Base-Base interactions energy: -264.305 where: short stacking energy: -97.811 Base-Backbone interact. energy: 0.312 local terms energy: -99.220132 where: bonds (distance) C4'-P energy: -14.719 bonds (distance) P-C4' energy: -19.503 flat angles C4'-P-C4' energy: -20.533 flat angles P-C4'-P energy: -17.248 tors. eta vs tors. theta energy: -27.217 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: 1, replica: 3 ===================================== Write number: 282 Temperature: 0.900000 Total energy: -480.150443 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.150443 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.428272 (E_RNA) where: Base-Base interactions energy: -327.355 where: short stacking energy: -142.155 Base-Backbone interact. energy: -0.069 local terms energy: -153.004012 where: bonds (distance) C4'-P energy: -31.139 bonds (distance) P-C4' energy: -30.691 flat angles C4'-P-C4' energy: -33.095 flat angles P-C4'-P energy: -19.340 tors. eta vs tors. theta energy: -38.739 Dist. restrs. and SS energy: 0.278 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 282 Temperature: 0.950000 Total energy: -451.404141 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -451.404141 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -451.490715 (E_RNA) where: Base-Base interactions energy: -302.050 where: short stacking energy: -148.657 Base-Backbone interact. energy: -1.578 local terms energy: -147.862903 where: bonds (distance) C4'-P energy: -26.225 bonds (distance) P-C4' energy: -27.715 flat angles C4'-P-C4' energy: -29.719 flat angles P-C4'-P energy: -20.045 tors. eta vs tors. theta energy: -44.158 Dist. restrs. and SS energy: 0.087 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 282 Temperature: 1.000000 Total energy: -468.946863 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -468.946863 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -469.167538 (E_RNA) where: Base-Base interactions energy: -322.265 where: short stacking energy: -139.858 Base-Backbone interact. energy: -0.129 local terms energy: -146.773071 where: bonds (distance) C4'-P energy: -28.334 bonds (distance) P-C4' energy: -22.338 flat angles C4'-P-C4' energy: -34.955 flat angles P-C4'-P energy: -20.070 tors. eta vs tors. theta energy: -41.076 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: 7 ===================================== Write number: 282 Temperature: 1.050000 Total energy: -435.164054 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -435.164054 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -435.566130 (E_RNA) where: Base-Base interactions energy: -295.294 where: short stacking energy: -134.335 Base-Backbone interact. energy: -0.007 local terms energy: -140.264727 where: bonds (distance) C4'-P energy: -27.928 bonds (distance) P-C4' energy: -26.845 flat angles C4'-P-C4' energy: -28.549 flat angles P-C4'-P energy: -15.218 tors. eta vs tors. theta energy: -41.726 Dist. restrs. and SS energy: 0.402 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 282 Temperature: 1.100000 Total energy: -447.112897 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -447.112897 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -448.294366 (E_RNA) where: Base-Base interactions energy: -314.879 where: short stacking energy: -139.600 Base-Backbone interact. energy: -0.690 local terms energy: -132.725603 where: bonds (distance) C4'-P energy: -28.463 bonds (distance) P-C4' energy: -22.682 flat angles C4'-P-C4' energy: -26.921 flat angles P-C4'-P energy: -12.262 tors. eta vs tors. theta energy: -42.398 Dist. restrs. and SS energy: 1.181 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 282 Temperature: 1.150000 Total energy: -435.869549 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -435.869549 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -435.950134 (E_RNA) where: Base-Base interactions energy: -294.143 where: short stacking energy: -124.298 Base-Backbone interact. energy: -0.043 local terms energy: -141.764527 where: bonds (distance) C4'-P energy: -28.255 bonds (distance) P-C4' energy: -31.172 flat angles C4'-P-C4' energy: -23.292 flat angles P-C4'-P energy: -22.537 tors. eta vs tors. theta energy: -36.508 Dist. restrs. and SS energy: 0.081 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 282 Temperature: 1.200000 Total energy: -378.805767 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -378.805767 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -380.756690 (E_RNA) where: Base-Base interactions energy: -267.066 where: short stacking energy: -119.207 Base-Backbone interact. energy: -0.220 local terms energy: -113.470460 where: bonds (distance) C4'-P energy: -25.286 bonds (distance) P-C4' energy: -27.357 flat angles C4'-P-C4' energy: -19.320 flat angles P-C4'-P energy: -13.089 tors. eta vs tors. theta energy: -28.419 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: 8, replica: 1 ===================================== Write number: 282 Temperature: 1.250000 Total energy: -356.947309 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -356.947309 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -357.154746 (E_RNA) where: Base-Base interactions energy: -247.299 where: short stacking energy: -120.485 Base-Backbone interact. energy: -0.471 local terms energy: -109.384652 where: bonds (distance) C4'-P energy: -21.898 bonds (distance) P-C4' energy: -26.423 flat angles C4'-P-C4' energy: -20.673 flat angles P-C4'-P energy: -7.744 tors. eta vs tors. theta energy: -32.647 Dist. restrs. and SS energy: 0.207 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 282 Temperature: 1.300000 Total energy: -352.331428 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -352.331428 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -352.767910 (E_RNA) where: Base-Base interactions energy: -233.260 where: short stacking energy: -106.237 Base-Backbone interact. energy: -0.908 local terms energy: -118.600100 where: bonds (distance) C4'-P energy: -24.088 bonds (distance) P-C4' energy: -22.498 flat angles C4'-P-C4' energy: -18.600 flat angles P-C4'-P energy: -24.681 tors. eta vs tors. theta energy: -28.733 Dist. restrs. and SS energy: 0.436 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 282 Temperature: 1.350000 Total energy: -355.836223 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -355.836223 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -356.378535 (E_RNA) where: Base-Base interactions energy: -239.512 where: short stacking energy: -113.988 Base-Backbone interact. energy: -1.094 local terms energy: -115.772925 where: bonds (distance) C4'-P energy: -21.664 bonds (distance) P-C4' energy: -25.118 flat angles C4'-P-C4' energy: -22.373 flat angles P-C4'-P energy: -11.961 tors. eta vs tors. theta energy: -34.657 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: 1, replica: 3 ===================================== Write number: 283 Temperature: 0.900000 Total energy: -476.374234 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.374234 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -476.790224 (E_RNA) where: Base-Base interactions energy: -322.015 where: short stacking energy: -146.497 Base-Backbone interact. energy: -0.293 local terms energy: -154.482777 where: bonds (distance) C4'-P energy: -24.958 bonds (distance) P-C4' energy: -30.095 flat angles C4'-P-C4' energy: -31.846 flat angles P-C4'-P energy: -25.524 tors. eta vs tors. theta energy: -42.059 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: 2, replica: 10 ===================================== Write number: 283 Temperature: 0.950000 Total energy: -472.778876 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -472.778876 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -472.881039 (E_RNA) where: Base-Base interactions energy: -330.282 where: short stacking energy: -139.876 Base-Backbone interact. energy: -0.725 local terms energy: -141.874201 where: bonds (distance) C4'-P energy: -25.859 bonds (distance) P-C4' energy: -28.083 flat angles C4'-P-C4' energy: -28.003 flat angles P-C4'-P energy: -19.934 tors. eta vs tors. theta energy: -39.995 Dist. restrs. and SS energy: 0.102 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 283 Temperature: 1.000000 Total energy: -445.602194 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -445.602194 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -445.832370 (E_RNA) where: Base-Base interactions energy: -305.117 where: short stacking energy: -130.014 Base-Backbone interact. energy: -0.013 local terms energy: -140.701684 where: bonds (distance) C4'-P energy: -24.837 bonds (distance) P-C4' energy: -27.470 flat angles C4'-P-C4' energy: -28.559 flat angles P-C4'-P energy: -19.797 tors. eta vs tors. theta energy: -40.039 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: 7 ===================================== Write number: 283 Temperature: 1.050000 Total energy: -447.764558 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -447.764558 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -447.764558 (E_RNA) where: Base-Base interactions energy: -304.210 where: short stacking energy: -143.362 Base-Backbone interact. energy: -0.015 local terms energy: -143.539430 where: bonds (distance) C4'-P energy: -24.225 bonds (distance) P-C4' energy: -29.387 flat angles C4'-P-C4' energy: -30.816 flat angles P-C4'-P energy: -17.565 tors. eta vs tors. theta energy: -41.546 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 283 Temperature: 1.100000 Total energy: -430.102142 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -430.102142 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -430.253344 (E_RNA) where: Base-Base interactions energy: -284.792 where: short stacking energy: -132.162 Base-Backbone interact. energy: -0.281 local terms energy: -145.180107 where: bonds (distance) C4'-P energy: -25.736 bonds (distance) P-C4' energy: -24.083 flat angles C4'-P-C4' energy: -32.062 flat angles P-C4'-P energy: -20.933 tors. eta vs tors. theta energy: -42.366 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: 8 ===================================== Write number: 283 Temperature: 1.150000 Total energy: -429.175520 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -429.175520 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -429.248127 (E_RNA) where: Base-Base interactions energy: -288.864 where: short stacking energy: -140.137 Base-Backbone interact. energy: -0.002 local terms energy: -140.382009 where: bonds (distance) C4'-P energy: -18.784 bonds (distance) P-C4' energy: -28.080 flat angles C4'-P-C4' energy: -27.640 flat angles P-C4'-P energy: -22.379 tors. eta vs tors. theta energy: -43.499 Dist. restrs. and SS energy: 0.073 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 283 Temperature: 1.200000 Total energy: -380.716647 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -380.716647 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -381.098337 (E_RNA) where: Base-Base interactions energy: -255.563 where: short stacking energy: -108.740 Base-Backbone interact. energy: -0.590 local terms energy: -124.945085 where: bonds (distance) C4'-P energy: -19.969 bonds (distance) P-C4' energy: -21.061 flat angles C4'-P-C4' energy: -30.380 flat angles P-C4'-P energy: -18.109 tors. eta vs tors. theta energy: -35.427 Dist. restrs. and SS energy: 0.382 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 283 Temperature: 1.250000 Total energy: -372.648988 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -372.648988 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -374.740962 (E_RNA) where: Base-Base interactions energy: -265.035 where: short stacking energy: -121.627 Base-Backbone interact. energy: -0.196 local terms energy: -109.510049 where: bonds (distance) C4'-P energy: -19.011 bonds (distance) P-C4' energy: -17.310 flat angles C4'-P-C4' energy: -23.472 flat angles P-C4'-P energy: -16.411 tors. eta vs tors. theta energy: -33.305 Dist. restrs. and SS energy: 2.092 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 283 Temperature: 1.300000 Total energy: -353.484569 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -353.484569 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -353.885971 (E_RNA) where: Base-Base interactions energy: -244.626 where: short stacking energy: -118.773 Base-Backbone interact. energy: 0.202 local terms energy: -109.461833 where: bonds (distance) C4'-P energy: -30.486 bonds (distance) P-C4' energy: -19.072 flat angles C4'-P-C4' energy: -18.328 flat angles P-C4'-P energy: -15.495 tors. eta vs tors. theta energy: -26.080 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: 10, replica: 2 ===================================== Write number: 283 Temperature: 1.350000 Total energy: -332.448342 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -332.448342 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -334.988265 (E_RNA) where: Base-Base interactions energy: -222.270 where: short stacking energy: -111.013 Base-Backbone interact. energy: -0.127 local terms energy: -112.591494 where: bonds (distance) C4'-P energy: -18.810 bonds (distance) P-C4' energy: -20.032 flat angles C4'-P-C4' energy: -25.793 flat angles P-C4'-P energy: -16.468 tors. eta vs tors. theta energy: -31.488 Dist. restrs. and SS energy: 2.540 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 284 Temperature: 0.900000 Total energy: -487.185849 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.185849 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.497643 (E_RNA) where: Base-Base interactions energy: -334.596 where: short stacking energy: -145.333 Base-Backbone interact. energy: -0.794 local terms energy: -152.107978 where: bonds (distance) C4'-P energy: -26.150 bonds (distance) P-C4' energy: -29.099 flat angles C4'-P-C4' energy: -30.959 flat angles P-C4'-P energy: -25.624 tors. eta vs tors. theta energy: -40.276 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: 2, replica: 3 ===================================== Write number: 284 Temperature: 0.950000 Total energy: -470.455160 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -470.455160 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -470.712606 (E_RNA) where: Base-Base interactions energy: -316.857 where: short stacking energy: -135.733 Base-Backbone interact. energy: -1.022 local terms energy: -152.833435 where: bonds (distance) C4'-P energy: -28.775 bonds (distance) P-C4' energy: -30.522 flat angles C4'-P-C4' energy: -30.903 flat angles P-C4'-P energy: -23.061 tors. eta vs tors. theta energy: -39.573 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: 7 ===================================== Write number: 284 Temperature: 1.000000 Total energy: -445.155009 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -445.155009 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -446.289626 (E_RNA) where: Base-Base interactions energy: -302.174 where: short stacking energy: -136.891 Base-Backbone interact. energy: -0.023 local terms energy: -144.092482 where: bonds (distance) C4'-P energy: -21.551 bonds (distance) P-C4' energy: -26.133 flat angles C4'-P-C4' energy: -31.015 flat angles P-C4'-P energy: -21.927 tors. eta vs tors. theta energy: -43.467 Dist. restrs. and SS energy: 1.135 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 284 Temperature: 1.050000 Total energy: -429.347221 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -429.347221 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -429.685411 (E_RNA) where: Base-Base interactions energy: -301.975 where: short stacking energy: -129.751 Base-Backbone interact. energy: 0.301 local terms energy: -128.011184 where: bonds (distance) C4'-P energy: -20.344 bonds (distance) P-C4' energy: -24.026 flat angles C4'-P-C4' energy: -29.182 flat angles P-C4'-P energy: -16.934 tors. eta vs tors. theta energy: -37.525 Dist. restrs. and SS energy: 0.338 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 284 Temperature: 1.100000 Total energy: -448.352417 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -448.352417 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -448.532746 (E_RNA) where: Base-Base interactions energy: -302.604 where: short stacking energy: -141.854 Base-Backbone interact. energy: -0.163 local terms energy: -145.765344 where: bonds (distance) C4'-P energy: -27.452 bonds (distance) P-C4' energy: -22.794 flat angles C4'-P-C4' energy: -30.679 flat angles P-C4'-P energy: -21.615 tors. eta vs tors. theta energy: -43.225 Dist. restrs. and SS energy: 0.180 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 284 Temperature: 1.150000 Total energy: -435.288659 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -435.288659 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -435.549672 (E_RNA) where: Base-Base interactions energy: -300.994 where: short stacking energy: -140.636 Base-Backbone interact. energy: -0.375 local terms energy: -134.180970 where: bonds (distance) C4'-P energy: -17.279 bonds (distance) P-C4' energy: -27.490 flat angles C4'-P-C4' energy: -21.753 flat angles P-C4'-P energy: -23.673 tors. eta vs tors. theta energy: -43.987 Dist. restrs. and SS energy: 0.261 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 284 Temperature: 1.200000 Total energy: -373.820815 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -373.820815 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -375.368679 (E_RNA) where: Base-Base interactions energy: -253.478 where: short stacking energy: -116.675 Base-Backbone interact. energy: -0.827 local terms energy: -121.063717 where: bonds (distance) C4'-P energy: -26.366 bonds (distance) P-C4' energy: -22.026 flat angles C4'-P-C4' energy: -27.701 flat angles P-C4'-P energy: -8.955 tors. eta vs tors. theta energy: -36.016 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: 8, replica: 5 ===================================== Write number: 284 Temperature: 1.250000 Total energy: -363.512067 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -363.512067 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -364.257190 (E_RNA) where: Base-Base interactions energy: -259.536 where: short stacking energy: -116.399 Base-Backbone interact. energy: 0.535 local terms energy: -105.255846 where: bonds (distance) C4'-P energy: -24.631 bonds (distance) P-C4' energy: -20.489 flat angles C4'-P-C4' energy: -20.796 flat angles P-C4'-P energy: -10.829 tors. eta vs tors. theta energy: -28.510 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: 9, replica: 2 ===================================== Write number: 284 Temperature: 1.300000 Total energy: -372.064776 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -372.064776 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -374.306357 (E_RNA) where: Base-Base interactions energy: -247.001 where: short stacking energy: -113.176 Base-Backbone interact. energy: -0.563 local terms energy: -126.742787 where: bonds (distance) C4'-P energy: -23.261 bonds (distance) P-C4' energy: -24.493 flat angles C4'-P-C4' energy: -26.097 flat angles P-C4'-P energy: -19.062 tors. eta vs tors. theta energy: -33.830 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: 10, replica: 1 ===================================== Write number: 284 Temperature: 1.350000 Total energy: -341.865623 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -341.865623 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -342.244521 (E_RNA) where: Base-Base interactions energy: -232.054 where: short stacking energy: -103.681 Base-Backbone interact. energy: 1.317 local terms energy: -111.507770 where: bonds (distance) C4'-P energy: -22.478 bonds (distance) P-C4' energy: -23.950 flat angles C4'-P-C4' energy: -21.239 flat angles P-C4'-P energy: -18.602 tors. eta vs tors. theta energy: -25.239 Dist. restrs. and SS energy: 0.379 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 285 Temperature: 0.900000 Total energy: -478.943838 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -478.943838 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.043545 (E_RNA) where: Base-Base interactions energy: -334.632 where: short stacking energy: -142.426 Base-Backbone interact. energy: -0.674 local terms energy: -143.737025 where: bonds (distance) C4'-P energy: -25.310 bonds (distance) P-C4' energy: -30.018 flat angles C4'-P-C4' energy: -26.490 flat angles P-C4'-P energy: -20.183 tors. eta vs tors. theta energy: -41.736 Dist. restrs. and SS energy: 0.100 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 285 Temperature: 0.950000 Total energy: -470.080891 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -470.080891 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -470.395366 (E_RNA) where: Base-Base interactions energy: -326.088 where: short stacking energy: -141.099 Base-Backbone interact. energy: -0.368 local terms energy: -143.939586 where: bonds (distance) C4'-P energy: -24.217 bonds (distance) P-C4' energy: -25.322 flat angles C4'-P-C4' energy: -30.629 flat angles P-C4'-P energy: -23.044 tors. eta vs tors. theta energy: -40.728 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: 3, replica: 7 ===================================== Write number: 285 Temperature: 1.000000 Total energy: -440.831538 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -440.831538 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -442.897716 (E_RNA) where: Base-Base interactions energy: -308.518 where: short stacking energy: -138.189 Base-Backbone interact. energy: -0.913 local terms energy: -133.466941 where: bonds (distance) C4'-P energy: -20.243 bonds (distance) P-C4' energy: -23.850 flat angles C4'-P-C4' energy: -31.454 flat angles P-C4'-P energy: -15.691 tors. eta vs tors. theta energy: -42.229 Dist. restrs. and SS energy: 2.066 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 285 Temperature: 1.050000 Total energy: -435.475527 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -435.475527 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -435.566815 (E_RNA) where: Base-Base interactions energy: -297.932 where: short stacking energy: -133.333 Base-Backbone interact. energy: -0.337 local terms energy: -137.297736 where: bonds (distance) C4'-P energy: -23.748 bonds (distance) P-C4' energy: -29.216 flat angles C4'-P-C4' energy: -30.192 flat angles P-C4'-P energy: -16.319 tors. eta vs tors. theta energy: -37.823 Dist. restrs. and SS energy: 0.091 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 285 Temperature: 1.100000 Total energy: -436.440334 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -436.440334 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -436.764744 (E_RNA) where: Base-Base interactions energy: -285.325 where: short stacking energy: -131.096 Base-Backbone interact. energy: -0.013 local terms energy: -151.427655 where: bonds (distance) C4'-P energy: -21.882 bonds (distance) P-C4' energy: -27.059 flat angles C4'-P-C4' energy: -31.591 flat angles P-C4'-P energy: -25.915 tors. eta vs tors. theta energy: -44.980 Dist. restrs. and SS energy: 0.324 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 285 Temperature: 1.150000 Total energy: -419.377947 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -419.377947 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -419.627070 (E_RNA) where: Base-Base interactions energy: -291.010 where: short stacking energy: -124.728 Base-Backbone interact. energy: -0.736 local terms energy: -127.880724 where: bonds (distance) C4'-P energy: -22.710 bonds (distance) P-C4' energy: -25.056 flat angles C4'-P-C4' energy: -26.089 flat angles P-C4'-P energy: -17.506 tors. eta vs tors. theta energy: -36.520 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: 4 ===================================== Write number: 285 Temperature: 1.200000 Total energy: -374.346521 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -374.346521 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -374.417116 (E_RNA) where: Base-Base interactions energy: -261.777 where: short stacking energy: -113.256 Base-Backbone interact. energy: 0.844 local terms energy: -113.484776 where: bonds (distance) C4'-P energy: -16.487 bonds (distance) P-C4' energy: -26.276 flat angles C4'-P-C4' energy: -27.848 flat angles P-C4'-P energy: -11.817 tors. eta vs tors. theta energy: -31.057 Dist. restrs. and SS energy: 0.071 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 285 Temperature: 1.250000 Total energy: -378.886518 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -378.886518 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -379.260554 (E_RNA) where: Base-Base interactions energy: -248.338 where: short stacking energy: -111.492 Base-Backbone interact. energy: -0.813 local terms energy: -130.109344 where: bonds (distance) C4'-P energy: -27.768 bonds (distance) P-C4' energy: -23.892 flat angles C4'-P-C4' energy: -27.882 flat angles P-C4'-P energy: -16.879 tors. eta vs tors. theta energy: -33.689 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: 9, replica: 2 ===================================== Write number: 285 Temperature: 1.300000 Total energy: -358.072656 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -358.072656 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -358.169174 (E_RNA) where: Base-Base interactions energy: -230.682 where: short stacking energy: -113.359 Base-Backbone interact. energy: -0.501 local terms energy: -126.985862 where: bonds (distance) C4'-P energy: -23.240 bonds (distance) P-C4' energy: -23.161 flat angles C4'-P-C4' energy: -29.996 flat angles P-C4'-P energy: -16.850 tors. eta vs tors. theta energy: -33.738 Dist. restrs. and SS energy: 0.097 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 285 Temperature: 1.350000 Total energy: -366.004950 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -366.004950 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -367.895747 (E_RNA) where: Base-Base interactions energy: -242.790 where: short stacking energy: -110.639 Base-Backbone interact. energy: -0.594 local terms energy: -124.512242 where: bonds (distance) C4'-P energy: -22.131 bonds (distance) P-C4' energy: -23.786 flat angles C4'-P-C4' energy: -24.788 flat angles P-C4'-P energy: -20.065 tors. eta vs tors. theta energy: -33.743 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: 1, replica: 3 ===================================== Write number: 286 Temperature: 0.900000 Total energy: -474.591935 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -474.591935 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -474.608662 (E_RNA) where: Base-Base interactions energy: -315.790 where: short stacking energy: -145.572 Base-Backbone interact. energy: -0.470 local terms energy: -158.349364 where: bonds (distance) C4'-P energy: -31.180 bonds (distance) P-C4' energy: -30.565 flat angles C4'-P-C4' energy: -33.701 flat angles P-C4'-P energy: -23.685 tors. eta vs tors. theta energy: -39.219 Dist. restrs. and SS energy: 0.017 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 286 Temperature: 0.950000 Total energy: -470.045773 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -470.045773 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -470.053335 (E_RNA) where: Base-Base interactions energy: -320.385 where: short stacking energy: -139.799 Base-Backbone interact. energy: -0.547 local terms energy: -149.121730 where: bonds (distance) C4'-P energy: -30.058 bonds (distance) P-C4' energy: -28.414 flat angles C4'-P-C4' energy: -27.543 flat angles P-C4'-P energy: -22.836 tors. eta vs tors. theta energy: -40.270 Dist. restrs. and SS energy: 0.008 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 286 Temperature: 1.000000 Total energy: -443.457817 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -443.457817 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -444.904743 (E_RNA) where: Base-Base interactions energy: -299.045 where: short stacking energy: -136.860 Base-Backbone interact. energy: -0.212 local terms energy: -145.647606 where: bonds (distance) C4'-P energy: -24.978 bonds (distance) P-C4' energy: -22.198 flat angles C4'-P-C4' energy: -28.437 flat angles P-C4'-P energy: -25.536 tors. eta vs tors. theta energy: -44.500 Dist. restrs. and SS energy: 1.447 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 286 Temperature: 1.050000 Total energy: -455.403660 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -455.403660 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -455.529378 (E_RNA) where: Base-Base interactions energy: -306.647 where: short stacking energy: -147.585 Base-Backbone interact. energy: -0.044 local terms energy: -148.838487 where: bonds (distance) C4'-P energy: -26.237 bonds (distance) P-C4' energy: -25.314 flat angles C4'-P-C4' energy: -28.747 flat angles P-C4'-P energy: -21.931 tors. eta vs tors. theta energy: -46.610 Dist. restrs. and SS energy: 0.126 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 286 Temperature: 1.100000 Total energy: -433.828631 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -433.828631 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -433.937934 (E_RNA) where: Base-Base interactions energy: -298.416 where: short stacking energy: -140.671 Base-Backbone interact. energy: -0.006 local terms energy: -135.515894 where: bonds (distance) C4'-P energy: -21.881 bonds (distance) P-C4' energy: -26.769 flat angles C4'-P-C4' energy: -25.716 flat angles P-C4'-P energy: -17.479 tors. eta vs tors. theta energy: -43.670 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: 286 Temperature: 1.150000 Total energy: -429.163025 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -429.163025 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -429.322363 (E_RNA) where: Base-Base interactions energy: -286.553 where: short stacking energy: -129.197 Base-Backbone interact. energy: 0.303 local terms energy: -143.071586 where: bonds (distance) C4'-P energy: -24.866 bonds (distance) P-C4' energy: -26.487 flat angles C4'-P-C4' energy: -31.620 flat angles P-C4'-P energy: -17.463 tors. eta vs tors. theta energy: -42.636 Dist. restrs. and SS energy: 0.159 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 286 Temperature: 1.200000 Total energy: -370.393396 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -370.393396 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -372.567703 (E_RNA) where: Base-Base interactions energy: -258.073 where: short stacking energy: -110.650 Base-Backbone interact. energy: -0.894 local terms energy: -113.601562 where: bonds (distance) C4'-P energy: -19.949 bonds (distance) P-C4' energy: -20.900 flat angles C4'-P-C4' energy: -25.758 flat angles P-C4'-P energy: -11.438 tors. eta vs tors. theta energy: -35.556 Dist. restrs. and SS energy: 2.174 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 286 Temperature: 1.250000 Total energy: -390.888472 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -390.888472 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -391.279560 (E_RNA) where: Base-Base interactions energy: -270.578 where: short stacking energy: -125.293 Base-Backbone interact. energy: -0.334 local terms energy: -120.366808 where: bonds (distance) C4'-P energy: -24.800 bonds (distance) P-C4' energy: -14.960 flat angles C4'-P-C4' energy: -27.640 flat angles P-C4'-P energy: -14.676 tors. eta vs tors. theta energy: -38.290 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: 9, replica: 1 ===================================== Write number: 286 Temperature: 1.300000 Total energy: -356.915417 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -356.915417 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -358.866215 (E_RNA) where: Base-Base interactions energy: -244.727 where: short stacking energy: -109.496 Base-Backbone interact. energy: -0.288 local terms energy: -113.851199 where: bonds (distance) C4'-P energy: -20.133 bonds (distance) P-C4' energy: -24.716 flat angles C4'-P-C4' energy: -25.545 flat angles P-C4'-P energy: -12.795 tors. eta vs tors. theta energy: -30.662 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: 10, replica: 2 ===================================== Write number: 286 Temperature: 1.350000 Total energy: -361.196923 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -361.196923 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -362.714023 (E_RNA) where: Base-Base interactions energy: -253.758 where: short stacking energy: -112.524 Base-Backbone interact. energy: -0.169 local terms energy: -108.787142 where: bonds (distance) C4'-P energy: -15.648 bonds (distance) P-C4' energy: -19.902 flat angles C4'-P-C4' energy: -22.879 flat angles P-C4'-P energy: -16.765 tors. eta vs tors. theta energy: -33.593 Dist. restrs. and SS energy: 1.517 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 287 Temperature: 0.900000 Total energy: -466.895867 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -466.895867 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -466.901093 (E_RNA) where: Base-Base interactions energy: -319.589 where: short stacking energy: -139.465 Base-Backbone interact. energy: -0.091 local terms energy: -147.220794 where: bonds (distance) C4'-P energy: -25.840 bonds (distance) P-C4' energy: -32.163 flat angles C4'-P-C4' energy: -30.945 flat angles P-C4'-P energy: -16.134 tors. eta vs tors. theta energy: -42.139 Dist. restrs. and SS energy: 0.005 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 287 Temperature: 0.950000 Total energy: -472.047901 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -472.047901 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -472.074485 (E_RNA) where: Base-Base interactions energy: -324.319 where: short stacking energy: -139.034 Base-Backbone interact. energy: -0.423 local terms energy: -147.332578 where: bonds (distance) C4'-P energy: -23.732 bonds (distance) P-C4' energy: -30.561 flat angles C4'-P-C4' energy: -32.299 flat angles P-C4'-P energy: -19.573 tors. eta vs tors. theta energy: -41.168 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: 7 ===================================== Write number: 287 Temperature: 1.000000 Total energy: -446.761754 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -446.761754 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -447.910450 (E_RNA) where: Base-Base interactions energy: -310.435 where: short stacking energy: -136.734 Base-Backbone interact. energy: -0.294 local terms energy: -137.180948 where: bonds (distance) C4'-P energy: -20.954 bonds (distance) P-C4' energy: -27.192 flat angles C4'-P-C4' energy: -27.833 flat angles P-C4'-P energy: -18.803 tors. eta vs tors. theta energy: -42.400 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: 4, replica: 6 ===================================== Write number: 287 Temperature: 1.050000 Total energy: -442.949890 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -442.949890 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -443.833876 (E_RNA) where: Base-Base interactions energy: -299.383 where: short stacking energy: -140.071 Base-Backbone interact. energy: -0.109 local terms energy: -144.342565 where: bonds (distance) C4'-P energy: -26.034 bonds (distance) P-C4' energy: -22.649 flat angles C4'-P-C4' energy: -32.004 flat angles P-C4'-P energy: -21.499 tors. eta vs tors. theta energy: -42.156 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: 5, replica: 8 ===================================== Write number: 287 Temperature: 1.100000 Total energy: -436.704600 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -436.704600 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -436.829758 (E_RNA) where: Base-Base interactions energy: -295.674 where: short stacking energy: -136.984 Base-Backbone interact. energy: -0.042 local terms energy: -141.114452 where: bonds (distance) C4'-P energy: -21.569 bonds (distance) P-C4' energy: -28.266 flat angles C4'-P-C4' energy: -31.207 flat angles P-C4'-P energy: -20.760 tors. eta vs tors. theta energy: -39.312 Dist. restrs. and SS energy: 0.125 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 287 Temperature: 1.150000 Total energy: -422.046224 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -422.046224 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -422.181060 (E_RNA) where: Base-Base interactions energy: -287.633 where: short stacking energy: -127.686 Base-Backbone interact. energy: -0.023 local terms energy: -134.524813 where: bonds (distance) C4'-P energy: -21.743 bonds (distance) P-C4' energy: -25.798 flat angles C4'-P-C4' energy: -29.416 flat angles P-C4'-P energy: -21.312 tors. eta vs tors. theta energy: -36.256 Dist. restrs. and SS energy: 0.135 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 287 Temperature: 1.200000 Total energy: -364.869973 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -364.869973 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -365.588711 (E_RNA) where: Base-Base interactions energy: -244.798 where: short stacking energy: -110.620 Base-Backbone interact. energy: 0.116 local terms energy: -120.906678 where: bonds (distance) C4'-P energy: -21.502 bonds (distance) P-C4' energy: -18.135 flat angles C4'-P-C4' energy: -26.367 flat angles P-C4'-P energy: -18.010 tors. eta vs tors. theta energy: -36.892 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: 4 ===================================== Write number: 287 Temperature: 1.250000 Total energy: -396.657025 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -396.657025 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -397.380043 (E_RNA) where: Base-Base interactions energy: -270.145 where: short stacking energy: -133.643 Base-Backbone interact. energy: -0.165 local terms energy: -127.069848 where: bonds (distance) C4'-P energy: -18.232 bonds (distance) P-C4' energy: -22.465 flat angles C4'-P-C4' energy: -25.173 flat angles P-C4'-P energy: -22.245 tors. eta vs tors. theta energy: -38.956 Dist. restrs. and SS energy: 0.723 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 287 Temperature: 1.300000 Total energy: -347.433678 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -347.433678 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -348.108596 (E_RNA) where: Base-Base interactions energy: -240.710 where: short stacking energy: -114.975 Base-Backbone interact. energy: -1.630 local terms energy: -105.768554 where: bonds (distance) C4'-P energy: -14.075 bonds (distance) P-C4' energy: -29.996 flat angles C4'-P-C4' energy: -22.926 flat angles P-C4'-P energy: -13.488 tors. eta vs tors. theta energy: -25.283 Dist. restrs. and SS energy: 0.675 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 287 Temperature: 1.350000 Total energy: -348.736090 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -348.736090 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -350.142785 (E_RNA) where: Base-Base interactions energy: -230.703 where: short stacking energy: -90.666 Base-Backbone interact. energy: -0.510 local terms energy: -118.930106 where: bonds (distance) C4'-P energy: -23.501 bonds (distance) P-C4' energy: -21.115 flat angles C4'-P-C4' energy: -24.098 flat angles P-C4'-P energy: -18.991 tors. eta vs tors. theta energy: -31.224 Dist. restrs. and SS energy: 1.407 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 288 Temperature: 0.900000 Total energy: -474.955805 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -474.955805 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -475.071352 (E_RNA) where: Base-Base interactions energy: -323.555 where: short stacking energy: -151.022 Base-Backbone interact. energy: -0.038 local terms energy: -151.478885 where: bonds (distance) C4'-P energy: -25.704 bonds (distance) P-C4' energy: -28.421 flat angles C4'-P-C4' energy: -32.594 flat angles P-C4'-P energy: -21.655 tors. eta vs tors. theta energy: -43.105 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: 2, replica: 3 ===================================== Write number: 288 Temperature: 0.950000 Total energy: -462.572768 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -462.572768 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -463.046750 (E_RNA) where: Base-Base interactions energy: -314.036 where: short stacking energy: -133.375 Base-Backbone interact. energy: -0.137 local terms energy: -148.873347 where: bonds (distance) C4'-P energy: -27.116 bonds (distance) P-C4' energy: -24.216 flat angles C4'-P-C4' energy: -27.080 flat angles P-C4'-P energy: -25.490 tors. eta vs tors. theta energy: -44.972 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: 3, replica: 6 ===================================== Write number: 288 Temperature: 1.000000 Total energy: -444.250457 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -444.250457 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -444.701160 (E_RNA) where: Base-Base interactions energy: -299.547 where: short stacking energy: -137.948 Base-Backbone interact. energy: -0.311 local terms energy: -144.843583 where: bonds (distance) C4'-P energy: -26.219 bonds (distance) P-C4' energy: -32.778 flat angles C4'-P-C4' energy: -24.751 flat angles P-C4'-P energy: -15.550 tors. eta vs tors. theta energy: -45.546 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: 7 ===================================== Write number: 288 Temperature: 1.050000 Total energy: -440.557210 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -440.557210 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -440.998339 (E_RNA) where: Base-Base interactions energy: -310.269 where: short stacking energy: -142.964 Base-Backbone interact. energy: -0.067 local terms energy: -130.662818 where: bonds (distance) C4'-P energy: -24.954 bonds (distance) P-C4' energy: -23.103 flat angles C4'-P-C4' energy: -21.265 flat angles P-C4'-P energy: -18.380 tors. eta vs tors. theta energy: -42.960 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: 5, replica: 9 ===================================== Write number: 288 Temperature: 1.100000 Total energy: -417.491106 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -417.491106 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -417.657578 (E_RNA) where: Base-Base interactions energy: -269.789 where: short stacking energy: -133.453 Base-Backbone interact. energy: -0.466 local terms energy: -147.403175 where: bonds (distance) C4'-P energy: -28.820 bonds (distance) P-C4' energy: -28.895 flat angles C4'-P-C4' energy: -32.082 flat angles P-C4'-P energy: -15.107 tors. eta vs tors. theta energy: -42.500 Dist. restrs. and SS energy: 0.166 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 288 Temperature: 1.150000 Total energy: -432.063648 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -432.063648 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -433.169045 (E_RNA) where: Base-Base interactions energy: -289.807 where: short stacking energy: -133.671 Base-Backbone interact. energy: -0.007 local terms energy: -143.354305 where: bonds (distance) C4'-P energy: -26.779 bonds (distance) P-C4' energy: -29.367 flat angles C4'-P-C4' energy: -25.135 flat angles P-C4'-P energy: -17.773 tors. eta vs tors. theta energy: -44.300 Dist. restrs. and SS energy: 1.105 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 288 Temperature: 1.200000 Total energy: -390.087865 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -390.087865 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -390.446889 (E_RNA) where: Base-Base interactions energy: -258.781 where: short stacking energy: -114.704 Base-Backbone interact. energy: -0.239 local terms energy: -131.426269 where: bonds (distance) C4'-P energy: -23.724 bonds (distance) P-C4' energy: -20.389 flat angles C4'-P-C4' energy: -29.843 flat angles P-C4'-P energy: -21.742 tors. eta vs tors. theta energy: -35.727 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: 5 ===================================== Write number: 288 Temperature: 1.250000 Total energy: -348.691389 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -348.691389 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -350.793101 (E_RNA) where: Base-Base interactions energy: -228.603 where: short stacking energy: -107.845 Base-Backbone interact. energy: -0.246 local terms energy: -121.944106 where: bonds (distance) C4'-P energy: -28.774 bonds (distance) P-C4' energy: -21.349 flat angles C4'-P-C4' energy: -22.124 flat angles P-C4'-P energy: -16.734 tors. eta vs tors. theta energy: -32.963 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: 9, replica: 2 ===================================== Write number: 288 Temperature: 1.300000 Total energy: -357.377371 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -357.377371 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -358.153163 (E_RNA) where: Base-Base interactions energy: -236.627 where: short stacking energy: -102.936 Base-Backbone interact. energy: -0.439 local terms energy: -121.086702 where: bonds (distance) C4'-P energy: -22.293 bonds (distance) P-C4' energy: -28.535 flat angles C4'-P-C4' energy: -25.417 flat angles P-C4'-P energy: -16.698 tors. eta vs tors. theta energy: -28.143 Dist. restrs. and SS energy: 0.776 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 288 Temperature: 1.350000 Total energy: -367.056919 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -367.056919 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -367.369224 (E_RNA) where: Base-Base interactions energy: -250.435 where: short stacking energy: -118.527 Base-Backbone interact. energy: -0.005 local terms energy: -116.929645 where: bonds (distance) C4'-P energy: -25.335 bonds (distance) P-C4' energy: -15.798 flat angles C4'-P-C4' energy: -23.431 flat angles P-C4'-P energy: -15.433 tors. eta vs tors. theta energy: -36.933 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: 10 ===================================== Write number: 289 Temperature: 0.900000 Total energy: -462.269191 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -462.269191 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -462.329931 (E_RNA) where: Base-Base interactions energy: -305.667 where: short stacking energy: -147.060 Base-Backbone interact. energy: -0.079 local terms energy: -156.583804 where: bonds (distance) C4'-P energy: -29.363 bonds (distance) P-C4' energy: -30.428 flat angles C4'-P-C4' energy: -27.779 flat angles P-C4'-P energy: -25.314 tors. eta vs tors. theta energy: -43.701 Dist. restrs. and SS energy: 0.061 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 289 Temperature: 0.950000 Total energy: -460.335440 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -460.335440 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -461.991645 (E_RNA) where: Base-Base interactions energy: -310.669 where: short stacking energy: -147.465 Base-Backbone interact. energy: -0.126 local terms energy: -151.196765 where: bonds (distance) C4'-P energy: -21.289 bonds (distance) P-C4' energy: -30.517 flat angles C4'-P-C4' energy: -32.413 flat angles P-C4'-P energy: -22.210 tors. eta vs tors. theta energy: -44.767 Dist. restrs. and SS energy: 1.656 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 289 Temperature: 1.000000 Total energy: -464.219882 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -464.219882 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -464.445779 (E_RNA) where: Base-Base interactions energy: -315.379 where: short stacking energy: -141.771 Base-Backbone interact. energy: -0.167 local terms energy: -148.899964 where: bonds (distance) C4'-P energy: -26.448 bonds (distance) P-C4' energy: -23.426 flat angles C4'-P-C4' energy: -32.293 flat angles P-C4'-P energy: -24.259 tors. eta vs tors. theta energy: -42.474 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: 4, replica: 7 ===================================== Write number: 289 Temperature: 1.050000 Total energy: -451.102784 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -451.102784 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -452.827832 (E_RNA) where: Base-Base interactions energy: -307.986 where: short stacking energy: -132.795 Base-Backbone interact. energy: -0.004 local terms energy: -144.837104 where: bonds (distance) C4'-P energy: -24.718 bonds (distance) P-C4' energy: -27.798 flat angles C4'-P-C4' energy: -27.459 flat angles P-C4'-P energy: -19.926 tors. eta vs tors. theta energy: -44.936 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: 5, replica: 9 ===================================== Write number: 289 Temperature: 1.100000 Total energy: -439.282986 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -439.282986 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -440.720137 (E_RNA) where: Base-Base interactions energy: -296.987 where: short stacking energy: -139.613 Base-Backbone interact. energy: -0.027 local terms energy: -143.706127 where: bonds (distance) C4'-P energy: -17.722 bonds (distance) P-C4' energy: -30.046 flat angles C4'-P-C4' energy: -33.158 flat angles P-C4'-P energy: -19.522 tors. eta vs tors. theta energy: -43.258 Dist. restrs. and SS energy: 1.437 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 289 Temperature: 1.150000 Total energy: -387.855705 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -387.855705 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -388.240144 (E_RNA) where: Base-Base interactions energy: -259.684 where: short stacking energy: -103.405 Base-Backbone interact. energy: -0.455 local terms energy: -128.101353 where: bonds (distance) C4'-P energy: -23.691 bonds (distance) P-C4' energy: -26.825 flat angles C4'-P-C4' energy: -25.796 flat angles P-C4'-P energy: -15.930 tors. eta vs tors. theta energy: -35.859 Dist. restrs. and SS energy: 0.384 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 289 Temperature: 1.200000 Total energy: -416.301197 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -416.301197 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -416.611584 (E_RNA) where: Base-Base interactions energy: -275.002 where: short stacking energy: -126.830 Base-Backbone interact. energy: -0.011 local terms energy: -141.598280 where: bonds (distance) C4'-P energy: -23.840 bonds (distance) P-C4' energy: -27.921 flat angles C4'-P-C4' energy: -28.820 flat angles P-C4'-P energy: -19.050 tors. eta vs tors. theta energy: -41.966 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: 2 ===================================== Write number: 289 Temperature: 1.250000 Total energy: -391.568655 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -391.568655 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -391.858339 (E_RNA) where: Base-Base interactions energy: -252.707 where: short stacking energy: -127.980 Base-Backbone interact. energy: -0.015 local terms energy: -139.136882 where: bonds (distance) C4'-P energy: -27.173 bonds (distance) P-C4' energy: -28.474 flat angles C4'-P-C4' energy: -27.795 flat angles P-C4'-P energy: -19.045 tors. eta vs tors. theta energy: -36.651 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: 5 ===================================== Write number: 289 Temperature: 1.300000 Total energy: -359.303135 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -359.303135 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -359.575152 (E_RNA) where: Base-Base interactions energy: -250.724 where: short stacking energy: -110.498 Base-Backbone interact. energy: 1.741 local terms energy: -110.591928 where: bonds (distance) C4'-P energy: -21.046 bonds (distance) P-C4' energy: -21.385 flat angles C4'-P-C4' energy: -23.287 flat angles P-C4'-P energy: -15.570 tors. eta vs tors. theta energy: -29.303 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: 10, replica: 1 ===================================== Write number: 289 Temperature: 1.350000 Total energy: -355.874053 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -355.874053 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -356.108033 (E_RNA) where: Base-Base interactions energy: -237.418 where: short stacking energy: -110.079 Base-Backbone interact. energy: -1.307 local terms energy: -117.382267 where: bonds (distance) C4'-P energy: -20.437 bonds (distance) P-C4' energy: -20.515 flat angles C4'-P-C4' energy: -24.977 flat angles P-C4'-P energy: -22.173 tors. eta vs tors. theta energy: -29.280 Dist. restrs. and SS energy: 0.234 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 290 Temperature: 0.900000 Total energy: -462.520777 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -462.520777 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -462.880214 (E_RNA) where: Base-Base interactions energy: -322.574 where: short stacking energy: -154.960 Base-Backbone interact. energy: -0.667 local terms energy: -139.638710 where: bonds (distance) C4'-P energy: -24.180 bonds (distance) P-C4' energy: -23.581 flat angles C4'-P-C4' energy: -25.552 flat angles P-C4'-P energy: -19.747 tors. eta vs tors. theta energy: -46.579 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: 2, replica: 10 ===================================== Write number: 290 Temperature: 0.950000 Total energy: -463.098911 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -463.098911 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -463.343552 (E_RNA) where: Base-Base interactions energy: -307.903 where: short stacking energy: -144.243 Base-Backbone interact. energy: -0.001 local terms energy: -155.439200 where: bonds (distance) C4'-P energy: -23.252 bonds (distance) P-C4' energy: -34.446 flat angles C4'-P-C4' energy: -32.404 flat angles P-C4'-P energy: -21.224 tors. eta vs tors. theta energy: -44.113 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: 3 ===================================== Write number: 290 Temperature: 1.000000 Total energy: -456.245406 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -456.245406 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -457.303574 (E_RNA) where: Base-Base interactions energy: -315.998 where: short stacking energy: -142.854 Base-Backbone interact. energy: -0.488 local terms energy: -140.817766 where: bonds (distance) C4'-P energy: -23.785 bonds (distance) P-C4' energy: -26.236 flat angles C4'-P-C4' energy: -30.381 flat angles P-C4'-P energy: -21.834 tors. eta vs tors. theta energy: -38.581 Dist. restrs. and SS energy: 1.058 (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: 290 Temperature: 1.050000 Total energy: -429.120184 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -429.120184 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -429.707415 (E_RNA) where: Base-Base interactions energy: -294.809 where: short stacking energy: -138.053 Base-Backbone interact. energy: -0.013 local terms energy: -134.885393 where: bonds (distance) C4'-P energy: -20.869 bonds (distance) P-C4' energy: -24.653 flat angles C4'-P-C4' energy: -27.195 flat angles P-C4'-P energy: -18.037 tors. eta vs tors. theta energy: -44.131 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: 5, replica: 4 ===================================== Write number: 290 Temperature: 1.100000 Total energy: -444.190349 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -444.190349 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -444.639377 (E_RNA) where: Base-Base interactions energy: -307.361 where: short stacking energy: -145.272 Base-Backbone interact. energy: -0.735 local terms energy: -136.544017 where: bonds (distance) C4'-P energy: -22.819 bonds (distance) P-C4' energy: -23.891 flat angles C4'-P-C4' energy: -25.967 flat angles P-C4'-P energy: -19.959 tors. eta vs tors. theta energy: -43.909 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: 6, replica: 9 ===================================== Write number: 290 Temperature: 1.150000 Total energy: -430.228125 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -430.228125 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -430.723180 (E_RNA) where: Base-Base interactions energy: -296.094 where: short stacking energy: -128.990 Base-Backbone interact. energy: -0.228 local terms energy: -134.401006 where: bonds (distance) C4'-P energy: -22.856 bonds (distance) P-C4' energy: -29.173 flat angles C4'-P-C4' energy: -30.191 flat angles P-C4'-P energy: -16.482 tors. eta vs tors. theta energy: -35.699 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: 2 ===================================== Write number: 290 Temperature: 1.200000 Total energy: -390.252903 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -390.252903 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -390.365398 (E_RNA) where: Base-Base interactions energy: -254.536 where: short stacking energy: -119.976 Base-Backbone interact. energy: -0.236 local terms energy: -135.593800 where: bonds (distance) C4'-P energy: -24.536 bonds (distance) P-C4' energy: -22.512 flat angles C4'-P-C4' energy: -27.942 flat angles P-C4'-P energy: -20.486 tors. eta vs tors. theta energy: -40.118 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: 290 Temperature: 1.250000 Total energy: -385.664051 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -385.664051 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -388.189122 (E_RNA) where: Base-Base interactions energy: -265.772 where: short stacking energy: -116.190 Base-Backbone interact. energy: 1.217 local terms energy: -123.634208 where: bonds (distance) C4'-P energy: -26.010 bonds (distance) P-C4' energy: -17.172 flat angles C4'-P-C4' energy: -27.751 flat angles P-C4'-P energy: -19.005 tors. eta vs tors. theta energy: -33.696 Dist. restrs. and SS energy: 2.525 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 290 Temperature: 1.300000 Total energy: -372.569243 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -372.569243 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -373.244598 (E_RNA) where: Base-Base interactions energy: -254.723 where: short stacking energy: -106.675 Base-Backbone interact. energy: 0.220 local terms energy: -118.740872 where: bonds (distance) C4'-P energy: -24.411 bonds (distance) P-C4' energy: -25.547 flat angles C4'-P-C4' energy: -27.261 flat angles P-C4'-P energy: -13.042 tors. eta vs tors. theta energy: -28.478 Dist. restrs. and SS energy: 0.675 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 290 Temperature: 1.350000 Total energy: -346.273345 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -346.273345 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -346.727439 (E_RNA) where: Base-Base interactions energy: -238.918 where: short stacking energy: -110.334 Base-Backbone interact. energy: -0.137 local terms energy: -107.671980 where: bonds (distance) C4'-P energy: -13.440 bonds (distance) P-C4' energy: -23.768 flat angles C4'-P-C4' energy: -22.780 flat angles P-C4'-P energy: -15.941 tors. eta vs tors. theta energy: -31.743 Dist. restrs. and SS energy: 0.454 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 291 Temperature: 0.900000 Total energy: -473.126321 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -473.126321 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -473.249633 (E_RNA) where: Base-Base interactions energy: -325.208 where: short stacking energy: -164.740 Base-Backbone interact. energy: -0.586 local terms energy: -147.455151 where: bonds (distance) C4'-P energy: -28.700 bonds (distance) P-C4' energy: -22.838 flat angles C4'-P-C4' energy: -27.413 flat angles P-C4'-P energy: -22.213 tors. eta vs tors. theta energy: -46.290 Dist. restrs. and SS energy: 0.123 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 291 Temperature: 0.950000 Total energy: -460.012387 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -460.012387 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -460.110501 (E_RNA) where: Base-Base interactions energy: -315.283 where: short stacking energy: -134.516 Base-Backbone interact. energy: -0.186 local terms energy: -144.641278 where: bonds (distance) C4'-P energy: -24.362 bonds (distance) P-C4' energy: -30.751 flat angles C4'-P-C4' energy: -28.489 flat angles P-C4'-P energy: -19.315 tors. eta vs tors. theta energy: -41.724 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: 291 Temperature: 1.000000 Total energy: -453.113384 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -453.113384 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -453.217834 (E_RNA) where: Base-Base interactions energy: -307.333 where: short stacking energy: -145.753 Base-Backbone interact. energy: -0.030 local terms energy: -145.854868 where: bonds (distance) C4'-P energy: -26.486 bonds (distance) P-C4' energy: -26.352 flat angles C4'-P-C4' energy: -29.123 flat angles P-C4'-P energy: -20.884 tors. eta vs tors. theta energy: -43.010 Dist. restrs. and SS energy: 0.104 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 291 Temperature: 1.050000 Total energy: -430.643756 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -430.643756 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -432.958500 (E_RNA) where: Base-Base interactions energy: -293.620 where: short stacking energy: -132.571 Base-Backbone interact. energy: -0.250 local terms energy: -139.087797 where: bonds (distance) C4'-P energy: -23.086 bonds (distance) P-C4' energy: -25.370 flat angles C4'-P-C4' energy: -32.434 flat angles P-C4'-P energy: -20.411 tors. eta vs tors. theta energy: -37.787 Dist. restrs. and SS energy: 2.315 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 291 Temperature: 1.100000 Total energy: -457.748192 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -457.748192 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -457.802851 (E_RNA) where: Base-Base interactions energy: -311.816 where: short stacking energy: -147.756 Base-Backbone interact. energy: -0.135 local terms energy: -145.852114 where: bonds (distance) C4'-P energy: -28.562 bonds (distance) P-C4' energy: -25.116 flat angles C4'-P-C4' energy: -30.491 flat angles P-C4'-P energy: -19.936 tors. eta vs tors. theta energy: -41.748 Dist. restrs. and SS energy: 0.055 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 291 Temperature: 1.150000 Total energy: -395.009155 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -395.009155 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -395.213301 (E_RNA) where: Base-Base interactions energy: -263.699 where: short stacking energy: -126.267 Base-Backbone interact. energy: -0.636 local terms energy: -130.878664 where: bonds (distance) C4'-P energy: -21.054 bonds (distance) P-C4' energy: -24.587 flat angles C4'-P-C4' energy: -30.295 flat angles P-C4'-P energy: -16.085 tors. eta vs tors. theta energy: -38.858 Dist. restrs. and SS energy: 0.204 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 291 Temperature: 1.200000 Total energy: -428.631978 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -428.631978 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -429.189758 (E_RNA) where: Base-Base interactions energy: -283.040 where: short stacking energy: -134.817 Base-Backbone interact. energy: -0.472 local terms energy: -145.677502 where: bonds (distance) C4'-P energy: -23.803 bonds (distance) P-C4' energy: -30.974 flat angles C4'-P-C4' energy: -29.657 flat angles P-C4'-P energy: -19.326 tors. eta vs tors. theta energy: -41.916 Dist. restrs. and SS energy: 0.558 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 291 Temperature: 1.250000 Total energy: -364.443026 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -364.443026 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -365.107497 (E_RNA) where: Base-Base interactions energy: -248.987 where: short stacking energy: -113.198 Base-Backbone interact. energy: -0.709 local terms energy: -115.411001 where: bonds (distance) C4'-P energy: -20.697 bonds (distance) P-C4' energy: -20.054 flat angles C4'-P-C4' energy: -25.069 flat angles P-C4'-P energy: -10.130 tors. eta vs tors. theta energy: -39.461 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: 9, replica: 8 ===================================== Write number: 291 Temperature: 1.300000 Total energy: -384.260093 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -384.260093 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -385.571572 (E_RNA) where: Base-Base interactions energy: -254.713 where: short stacking energy: -113.667 Base-Backbone interact. energy: -0.254 local terms energy: -130.604097 where: bonds (distance) C4'-P energy: -27.393 bonds (distance) P-C4' energy: -21.003 flat angles C4'-P-C4' energy: -28.362 flat angles P-C4'-P energy: -16.792 tors. eta vs tors. theta energy: -37.054 Dist. restrs. and SS energy: 1.311 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 291 Temperature: 1.350000 Total energy: -356.008993 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -356.008993 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -356.305271 (E_RNA) where: Base-Base interactions energy: -239.707 where: short stacking energy: -100.997 Base-Backbone interact. energy: 0.765 local terms energy: -117.362937 where: bonds (distance) C4'-P energy: -22.277 bonds (distance) P-C4' energy: -25.853 flat angles C4'-P-C4' energy: -21.701 flat angles P-C4'-P energy: -16.858 tors. eta vs tors. theta energy: -30.675 Dist. restrs. and SS energy: 0.296 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 292 Temperature: 0.900000 Total energy: -459.912153 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -459.912153 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -459.937321 (E_RNA) where: Base-Base interactions energy: -309.184 where: short stacking energy: -138.069 Base-Backbone interact. energy: -0.558 local terms energy: -150.194643 where: bonds (distance) C4'-P energy: -24.879 bonds (distance) P-C4' energy: -29.214 flat angles C4'-P-C4' energy: -32.688 flat angles P-C4'-P energy: -23.452 tors. eta vs tors. theta energy: -39.962 Dist. restrs. and SS energy: 0.025 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 292 Temperature: 0.950000 Total energy: -459.962377 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -459.962377 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -460.120568 (E_RNA) where: Base-Base interactions energy: -308.878 where: short stacking energy: -150.422 Base-Backbone interact. energy: -0.017 local terms energy: -151.225171 where: bonds (distance) C4'-P energy: -32.058 bonds (distance) P-C4' energy: -28.603 flat angles C4'-P-C4' energy: -27.665 flat angles P-C4'-P energy: -20.366 tors. eta vs tors. theta energy: -42.534 Dist. restrs. and SS energy: 0.158 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 292 Temperature: 1.000000 Total energy: -461.930521 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -461.930521 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -462.082746 (E_RNA) where: Base-Base interactions energy: -315.490 where: short stacking energy: -141.453 Base-Backbone interact. energy: -0.228 local terms energy: -146.364573 where: bonds (distance) C4'-P energy: -28.460 bonds (distance) P-C4' energy: -26.536 flat angles C4'-P-C4' energy: -30.391 flat angles P-C4'-P energy: -18.161 tors. eta vs tors. theta energy: -42.817 Dist. restrs. and SS energy: 0.152 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 292 Temperature: 1.050000 Total energy: -445.207055 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -445.207055 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -445.569446 (E_RNA) where: Base-Base interactions energy: -301.261 where: short stacking energy: -140.948 Base-Backbone interact. energy: -0.046 local terms energy: -144.262261 where: bonds (distance) C4'-P energy: -24.553 bonds (distance) P-C4' energy: -26.674 flat angles C4'-P-C4' energy: -28.091 flat angles P-C4'-P energy: -22.945 tors. eta vs tors. theta energy: -41.999 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: 4 ===================================== Write number: 292 Temperature: 1.100000 Total energy: -448.472487 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -448.472487 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -448.628054 (E_RNA) where: Base-Base interactions energy: -305.585 where: short stacking energy: -142.349 Base-Backbone interact. energy: -0.603 local terms energy: -142.440030 where: bonds (distance) C4'-P energy: -30.084 bonds (distance) P-C4' energy: -28.049 flat angles C4'-P-C4' energy: -27.048 flat angles P-C4'-P energy: -14.078 tors. eta vs tors. theta energy: -43.182 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: 2 ===================================== Write number: 292 Temperature: 1.150000 Total energy: -407.768234 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -407.768234 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -407.783103 (E_RNA) where: Base-Base interactions energy: -274.825 where: short stacking energy: -132.375 Base-Backbone interact. energy: -0.015 local terms energy: -132.943717 where: bonds (distance) C4'-P energy: -23.516 bonds (distance) P-C4' energy: -17.897 flat angles C4'-P-C4' energy: -32.396 flat angles P-C4'-P energy: -19.754 tors. eta vs tors. theta energy: -39.380 Dist. restrs. and SS energy: 0.015 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 292 Temperature: 1.200000 Total energy: -419.199212 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -419.199212 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -419.625273 (E_RNA) where: Base-Base interactions energy: -303.512 where: short stacking energy: -131.423 Base-Backbone interact. energy: -0.091 local terms energy: -116.021705 where: bonds (distance) C4'-P energy: -18.530 bonds (distance) P-C4' energy: -22.243 flat angles C4'-P-C4' energy: -25.315 flat angles P-C4'-P energy: -14.502 tors. eta vs tors. theta energy: -35.431 Dist. restrs. and SS energy: 0.426 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 292 Temperature: 1.250000 Total energy: -378.145027 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -378.145027 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -378.599234 (E_RNA) where: Base-Base interactions energy: -259.411 where: short stacking energy: -114.544 Base-Backbone interact. energy: -0.732 local terms energy: -118.456508 where: bonds (distance) C4'-P energy: -16.840 bonds (distance) P-C4' energy: -21.152 flat angles C4'-P-C4' energy: -29.090 flat angles P-C4'-P energy: -18.868 tors. eta vs tors. theta energy: -32.506 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: 8 ===================================== Write number: 292 Temperature: 1.300000 Total energy: -391.313152 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -391.313152 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -391.817446 (E_RNA) where: Base-Base interactions energy: -269.938 where: short stacking energy: -109.895 Base-Backbone interact. energy: -0.489 local terms energy: -121.390442 where: bonds (distance) C4'-P energy: -20.787 bonds (distance) P-C4' energy: -25.766 flat angles C4'-P-C4' energy: -22.214 flat angles P-C4'-P energy: -16.959 tors. eta vs tors. theta energy: -35.665 Dist. restrs. and SS energy: 0.504 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 292 Temperature: 1.350000 Total energy: -340.781351 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -340.781351 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -341.429633 (E_RNA) where: Base-Base interactions energy: -231.631 where: short stacking energy: -105.172 Base-Backbone interact. energy: -0.254 local terms energy: -109.545166 where: bonds (distance) C4'-P energy: -23.467 bonds (distance) P-C4' energy: -20.364 flat angles C4'-P-C4' energy: -22.855 flat angles P-C4'-P energy: -14.082 tors. eta vs tors. theta energy: -28.777 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: 1, replica: 3 ===================================== Write number: 293 Temperature: 0.900000 Total energy: -463.659023 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -463.659023 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -463.756220 (E_RNA) where: Base-Base interactions energy: -318.140 where: short stacking energy: -134.998 Base-Backbone interact. energy: -0.183 local terms energy: -145.433347 where: bonds (distance) C4'-P energy: -29.421 bonds (distance) P-C4' energy: -26.236 flat angles C4'-P-C4' energy: -29.205 flat angles P-C4'-P energy: -20.205 tors. eta vs tors. theta energy: -40.366 Dist. restrs. and SS energy: 0.097 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 293 Temperature: 0.950000 Total energy: -460.876870 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -460.876870 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -460.972073 (E_RNA) where: Base-Base interactions energy: -307.716 where: short stacking energy: -154.819 Base-Backbone interact. energy: -0.044 local terms energy: -153.211482 where: bonds (distance) C4'-P energy: -23.555 bonds (distance) P-C4' energy: -23.640 flat angles C4'-P-C4' energy: -33.081 flat angles P-C4'-P energy: -24.152 tors. eta vs tors. theta energy: -48.783 Dist. restrs. and SS energy: 0.095 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 293 Temperature: 1.000000 Total energy: -460.793146 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -460.793146 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -460.815601 (E_RNA) where: Base-Base interactions energy: -316.280 where: short stacking energy: -145.666 Base-Backbone interact. energy: -0.002 local terms energy: -144.533996 where: bonds (distance) C4'-P energy: -24.644 bonds (distance) P-C4' energy: -23.875 flat angles C4'-P-C4' energy: -29.841 flat angles P-C4'-P energy: -22.159 tors. eta vs tors. theta energy: -44.015 Dist. restrs. and SS energy: 0.022 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 293 Temperature: 1.050000 Total energy: -447.000131 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -447.000131 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -447.165810 (E_RNA) where: Base-Base interactions energy: -301.480 where: short stacking energy: -141.117 Base-Backbone interact. energy: -0.661 local terms energy: -145.024836 where: bonds (distance) C4'-P energy: -21.895 bonds (distance) P-C4' energy: -25.489 flat angles C4'-P-C4' energy: -29.975 flat angles P-C4'-P energy: -24.845 tors. eta vs tors. theta energy: -42.820 Dist. restrs. and SS energy: 0.166 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 293 Temperature: 1.100000 Total energy: -438.028682 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -438.028682 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -438.657735 (E_RNA) where: Base-Base interactions energy: -289.415 where: short stacking energy: -137.194 Base-Backbone interact. energy: 0.166 local terms energy: -149.408233 where: bonds (distance) C4'-P energy: -27.021 bonds (distance) P-C4' energy: -23.559 flat angles C4'-P-C4' energy: -32.914 flat angles P-C4'-P energy: -23.232 tors. eta vs tors. theta energy: -42.682 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: 6, replica: 9 ===================================== Write number: 293 Temperature: 1.150000 Total energy: -423.052247 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -423.052247 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -423.413167 (E_RNA) where: Base-Base interactions energy: -282.275 where: short stacking energy: -132.878 Base-Backbone interact. energy: -0.018 local terms energy: -141.120526 where: bonds (distance) C4'-P energy: -25.082 bonds (distance) P-C4' energy: -22.935 flat angles C4'-P-C4' energy: -32.045 flat angles P-C4'-P energy: -18.144 tors. eta vs tors. theta energy: -42.915 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: 7, replica: 2 ===================================== Write number: 293 Temperature: 1.200000 Total energy: -394.522383 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -394.522383 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -394.764968 (E_RNA) where: Base-Base interactions energy: -270.533 where: short stacking energy: -127.379 Base-Backbone interact. energy: -0.008 local terms energy: -124.223404 where: bonds (distance) C4'-P energy: -16.057 bonds (distance) P-C4' energy: -25.232 flat angles C4'-P-C4' energy: -30.374 flat angles P-C4'-P energy: -13.312 tors. eta vs tors. theta energy: -39.248 Dist. restrs. and SS energy: 0.243 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 293 Temperature: 1.250000 Total energy: -406.280656 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -406.280656 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -406.383031 (E_RNA) where: Base-Base interactions energy: -272.207 where: short stacking energy: -127.071 Base-Backbone interact. energy: -0.500 local terms energy: -133.675166 where: bonds (distance) C4'-P energy: -24.456 bonds (distance) P-C4' energy: -28.937 flat angles C4'-P-C4' energy: -22.310 flat angles P-C4'-P energy: -18.484 tors. eta vs tors. theta energy: -39.489 Dist. restrs. and SS energy: 0.102 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 293 Temperature: 1.300000 Total energy: -363.036481 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -363.036481 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -363.424631 (E_RNA) where: Base-Base interactions energy: -247.417 where: short stacking energy: -106.618 Base-Backbone interact. energy: -0.641 local terms energy: -115.367173 where: bonds (distance) C4'-P energy: -22.050 bonds (distance) P-C4' energy: -27.220 flat angles C4'-P-C4' energy: -20.175 flat angles P-C4'-P energy: -13.848 tors. eta vs tors. theta energy: -32.075 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: 1 ===================================== Write number: 293 Temperature: 1.350000 Total energy: -359.461099 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -359.461099 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -359.683752 (E_RNA) where: Base-Base interactions energy: -237.820 where: short stacking energy: -107.302 Base-Backbone interact. energy: -0.273 local terms energy: -121.591224 where: bonds (distance) C4'-P energy: -20.043 bonds (distance) P-C4' energy: -28.061 flat angles C4'-P-C4' energy: -28.383 flat angles P-C4'-P energy: -15.696 tors. eta vs tors. theta energy: -29.408 Dist. restrs. and SS energy: 0.223 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 294 Temperature: 0.900000 Total energy: -476.314609 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.314609 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -476.626851 (E_RNA) where: Base-Base interactions energy: -326.437 where: short stacking energy: -150.554 Base-Backbone interact. energy: -0.502 local terms energy: -149.686987 where: bonds (distance) C4'-P energy: -27.291 bonds (distance) P-C4' energy: -25.952 flat angles C4'-P-C4' energy: -33.063 flat angles P-C4'-P energy: -21.018 tors. eta vs tors. theta energy: -42.364 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: 2, replica: 3 ===================================== Write number: 294 Temperature: 0.950000 Total energy: -465.970877 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -465.970877 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -465.999266 (E_RNA) where: Base-Base interactions energy: -324.415 where: short stacking energy: -143.862 Base-Backbone interact. energy: -0.024 local terms energy: -141.559896 where: bonds (distance) C4'-P energy: -18.008 bonds (distance) P-C4' energy: -30.183 flat angles C4'-P-C4' energy: -26.217 flat angles P-C4'-P energy: -23.216 tors. eta vs tors. theta energy: -43.935 Dist. restrs. and SS energy: 0.028 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 294 Temperature: 1.000000 Total energy: -459.793349 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -459.793349 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -460.219974 (E_RNA) where: Base-Base interactions energy: -320.850 where: short stacking energy: -149.500 Base-Backbone interact. energy: -0.985 local terms energy: -138.385727 where: bonds (distance) C4'-P energy: -26.895 bonds (distance) P-C4' energy: -27.144 flat angles C4'-P-C4' energy: -25.433 flat angles P-C4'-P energy: -17.890 tors. eta vs tors. theta energy: -41.025 Dist. restrs. and SS energy: 0.427 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 294 Temperature: 1.050000 Total energy: -451.934721 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -451.934721 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -452.068519 (E_RNA) where: Base-Base interactions energy: -318.599 where: short stacking energy: -142.531 Base-Backbone interact. energy: 0.218 local terms energy: -133.687156 where: bonds (distance) C4'-P energy: -21.244 bonds (distance) P-C4' energy: -28.990 flat angles C4'-P-C4' energy: -26.203 flat angles P-C4'-P energy: -19.079 tors. eta vs tors. theta energy: -38.171 Dist. restrs. and SS energy: 0.134 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 294 Temperature: 1.100000 Total energy: -435.691104 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -435.691104 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -436.106499 (E_RNA) where: Base-Base interactions energy: -304.649 where: short stacking energy: -145.150 Base-Backbone interact. energy: -0.297 local terms energy: -131.160242 where: bonds (distance) C4'-P energy: -26.627 bonds (distance) P-C4' energy: -23.041 flat angles C4'-P-C4' energy: -26.329 flat angles P-C4'-P energy: -12.994 tors. eta vs tors. theta energy: -42.169 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: 6, replica: 9 ===================================== Write number: 294 Temperature: 1.150000 Total energy: -428.744051 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -428.744051 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -429.119510 (E_RNA) where: Base-Base interactions energy: -292.030 where: short stacking energy: -132.425 Base-Backbone interact. energy: -0.285 local terms energy: -136.804492 where: bonds (distance) C4'-P energy: -27.135 bonds (distance) P-C4' energy: -28.045 flat angles C4'-P-C4' energy: -22.256 flat angles P-C4'-P energy: -21.275 tors. eta vs tors. theta energy: -38.093 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: 7, replica: 5 ===================================== Write number: 294 Temperature: 1.200000 Total energy: -417.429916 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -417.429916 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -418.020546 (E_RNA) where: Base-Base interactions energy: -284.700 where: short stacking energy: -129.466 Base-Backbone interact. energy: -0.195 local terms energy: -133.125855 where: bonds (distance) C4'-P energy: -20.235 bonds (distance) P-C4' energy: -30.794 flat angles C4'-P-C4' energy: -28.039 flat angles P-C4'-P energy: -18.116 tors. eta vs tors. theta energy: -35.941 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: 8, replica: 2 ===================================== Write number: 294 Temperature: 1.250000 Total energy: -406.046191 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -406.046191 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -406.079317 (E_RNA) where: Base-Base interactions energy: -272.424 where: short stacking energy: -131.027 Base-Backbone interact. energy: -0.279 local terms energy: -133.376574 where: bonds (distance) C4'-P energy: -23.919 bonds (distance) P-C4' energy: -19.455 flat angles C4'-P-C4' energy: -30.577 flat angles P-C4'-P energy: -23.424 tors. eta vs tors. theta energy: -36.001 Dist. restrs. and SS energy: 0.033 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 294 Temperature: 1.300000 Total energy: -352.156363 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -352.156363 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -352.612235 (E_RNA) where: Base-Base interactions energy: -247.151 where: short stacking energy: -102.280 Base-Backbone interact. energy: -0.146 local terms energy: -105.315561 where: bonds (distance) C4'-P energy: -17.143 bonds (distance) P-C4' energy: -20.547 flat angles C4'-P-C4' energy: -24.172 flat angles P-C4'-P energy: -16.885 tors. eta vs tors. theta energy: -26.568 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: 8 ===================================== Write number: 294 Temperature: 1.350000 Total energy: -356.501518 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -356.501518 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -358.857434 (E_RNA) where: Base-Base interactions energy: -236.511 where: short stacking energy: -110.455 Base-Backbone interact. energy: -0.588 local terms energy: -121.758342 where: bonds (distance) C4'-P energy: -25.881 bonds (distance) P-C4' energy: -24.819 flat angles C4'-P-C4' energy: -27.830 flat angles P-C4'-P energy: -17.547 tors. eta vs tors. theta energy: -25.682 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: 1, replica: 10 ===================================== Write number: 295 Temperature: 0.900000 Total energy: -483.811753 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.811753 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.986790 (E_RNA) where: Base-Base interactions energy: -335.095 where: short stacking energy: -143.375 Base-Backbone interact. energy: -0.463 local terms energy: -148.429013 where: bonds (distance) C4'-P energy: -26.983 bonds (distance) P-C4' energy: -29.504 flat angles C4'-P-C4' energy: -31.413 flat angles P-C4'-P energy: -19.640 tors. eta vs tors. theta energy: -40.889 Dist. restrs. and SS energy: 0.175 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 295 Temperature: 0.950000 Total energy: -460.751310 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -460.751310 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -460.837746 (E_RNA) where: Base-Base interactions energy: -322.542 where: short stacking energy: -155.673 Base-Backbone interact. energy: -0.294 local terms energy: -138.001607 where: bonds (distance) C4'-P energy: -16.562 bonds (distance) P-C4' energy: -22.818 flat angles C4'-P-C4' energy: -33.877 flat angles P-C4'-P energy: -18.366 tors. eta vs tors. theta energy: -46.379 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: 3 ===================================== Write number: 295 Temperature: 1.000000 Total energy: -457.799567 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -457.799567 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -457.961615 (E_RNA) where: Base-Base interactions energy: -314.779 where: short stacking energy: -133.187 Base-Backbone interact. energy: -0.103 local terms energy: -143.080359 where: bonds (distance) C4'-P energy: -25.645 bonds (distance) P-C4' energy: -28.672 flat angles C4'-P-C4' energy: -31.259 flat angles P-C4'-P energy: -17.998 tors. eta vs tors. theta energy: -39.506 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: 295 Temperature: 1.050000 Total energy: -432.595133 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -432.595133 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -432.793927 (E_RNA) where: Base-Base interactions energy: -298.134 where: short stacking energy: -135.956 Base-Backbone interact. energy: -0.022 local terms energy: -134.638700 where: bonds (distance) C4'-P energy: -17.342 bonds (distance) P-C4' energy: -21.002 flat angles C4'-P-C4' energy: -30.117 flat angles P-C4'-P energy: -23.954 tors. eta vs tors. theta energy: -42.223 Dist. restrs. and SS energy: 0.199 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 295 Temperature: 1.100000 Total energy: -442.875702 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -442.875702 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -443.122089 (E_RNA) where: Base-Base interactions energy: -307.996 where: short stacking energy: -132.906 Base-Backbone interact. energy: -1.259 local terms energy: -133.867137 where: bonds (distance) C4'-P energy: -20.023 bonds (distance) P-C4' energy: -26.977 flat angles C4'-P-C4' energy: -25.757 flat angles P-C4'-P energy: -22.061 tors. eta vs tors. theta energy: -39.049 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: 9 ===================================== Write number: 295 Temperature: 1.150000 Total energy: -428.488352 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -428.488352 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -428.726378 (E_RNA) where: Base-Base interactions energy: -293.544 where: short stacking energy: -141.800 Base-Backbone interact. energy: -0.408 local terms energy: -134.774262 where: bonds (distance) C4'-P energy: -26.308 bonds (distance) P-C4' energy: -20.233 flat angles C4'-P-C4' energy: -28.457 flat angles P-C4'-P energy: -16.725 tors. eta vs tors. theta energy: -43.052 Dist. restrs. and SS energy: 0.238 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 295 Temperature: 1.200000 Total energy: -419.038429 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -419.038429 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -421.726797 (E_RNA) where: Base-Base interactions energy: -288.574 where: short stacking energy: -126.243 Base-Backbone interact. energy: 0.016 local terms energy: -133.168284 where: bonds (distance) C4'-P energy: -26.792 bonds (distance) P-C4' energy: -23.044 flat angles C4'-P-C4' energy: -27.494 flat angles P-C4'-P energy: -16.720 tors. eta vs tors. theta energy: -39.118 Dist. restrs. and SS energy: 2.688 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 295 Temperature: 1.250000 Total energy: -373.326898 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -373.326898 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -373.398255 (E_RNA) where: Base-Base interactions energy: -244.451 where: short stacking energy: -120.525 Base-Backbone interact. energy: -0.819 local terms energy: -128.128630 where: bonds (distance) C4'-P energy: -27.759 bonds (distance) P-C4' energy: -31.944 flat angles C4'-P-C4' energy: -21.879 flat angles P-C4'-P energy: -10.404 tors. eta vs tors. theta energy: -36.143 Dist. restrs. and SS energy: 0.071 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 295 Temperature: 1.300000 Total energy: -379.184143 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -379.184143 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -380.579049 (E_RNA) where: Base-Base interactions energy: -267.080 where: short stacking energy: -116.363 Base-Backbone interact. energy: -0.542 local terms energy: -112.956669 where: bonds (distance) C4'-P energy: -19.733 bonds (distance) P-C4' energy: -23.585 flat angles C4'-P-C4' energy: -23.956 flat angles P-C4'-P energy: -12.694 tors. eta vs tors. theta energy: -32.990 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: 10, replica: 8 ===================================== Write number: 295 Temperature: 1.350000 Total energy: -338.753816 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -338.753816 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -341.214973 (E_RNA) where: Base-Base interactions energy: -226.431 where: short stacking energy: -101.338 Base-Backbone interact. energy: -0.109 local terms energy: -114.675391 where: bonds (distance) C4'-P energy: -17.058 bonds (distance) P-C4' energy: -25.570 flat angles C4'-P-C4' energy: -27.961 flat angles P-C4'-P energy: -12.920 tors. eta vs tors. theta energy: -31.165 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: 1, replica: 6 ===================================== Write number: 296 Temperature: 0.900000 Total energy: -468.870141 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -468.870141 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -469.134284 (E_RNA) where: Base-Base interactions energy: -311.412 where: short stacking energy: -155.392 Base-Backbone interact. energy: -0.005 local terms energy: -157.716924 where: bonds (distance) C4'-P energy: -28.742 bonds (distance) P-C4' energy: -30.111 flat angles C4'-P-C4' energy: -32.896 flat angles P-C4'-P energy: -20.873 tors. eta vs tors. theta energy: -45.094 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: 10 ===================================== Write number: 296 Temperature: 0.950000 Total energy: -462.735227 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -462.735227 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -462.956047 (E_RNA) where: Base-Base interactions energy: -316.221 where: short stacking energy: -136.665 Base-Backbone interact. energy: -0.170 local terms energy: -146.565149 where: bonds (distance) C4'-P energy: -28.324 bonds (distance) P-C4' energy: -31.725 flat angles C4'-P-C4' energy: -29.482 flat angles P-C4'-P energy: -16.267 tors. eta vs tors. theta energy: -40.767 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: 3 ===================================== Write number: 296 Temperature: 1.000000 Total energy: -443.917113 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -443.917113 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -444.198841 (E_RNA) where: Base-Base interactions energy: -299.167 where: short stacking energy: -148.934 Base-Backbone interact. energy: -0.119 local terms energy: -144.912550 where: bonds (distance) C4'-P energy: -22.772 bonds (distance) P-C4' energy: -27.428 flat angles C4'-P-C4' energy: -25.985 flat angles P-C4'-P energy: -25.191 tors. eta vs tors. theta energy: -43.536 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: 4 ===================================== Write number: 296 Temperature: 1.050000 Total energy: -446.680172 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -446.680172 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -446.807484 (E_RNA) where: Base-Base interactions energy: -303.123 where: short stacking energy: -131.982 Base-Backbone interact. energy: -0.404 local terms energy: -143.279990 where: bonds (distance) C4'-P energy: -28.159 bonds (distance) P-C4' energy: -24.006 flat angles C4'-P-C4' energy: -31.941 flat angles P-C4'-P energy: -18.632 tors. eta vs tors. theta energy: -40.542 Dist. restrs. and SS energy: 0.127 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 296 Temperature: 1.100000 Total energy: -421.821966 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -421.821966 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -422.037391 (E_RNA) where: Base-Base interactions energy: -286.490 where: short stacking energy: -134.161 Base-Backbone interact. energy: -0.170 local terms energy: -135.377444 where: bonds (distance) C4'-P energy: -24.880 bonds (distance) P-C4' energy: -19.212 flat angles C4'-P-C4' energy: -28.615 flat angles P-C4'-P energy: -22.504 tors. eta vs tors. theta energy: -40.167 Dist. restrs. and SS energy: 0.215 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 296 Temperature: 1.150000 Total energy: -378.628795 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -378.628795 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -379.190826 (E_RNA) where: Base-Base interactions energy: -247.121 where: short stacking energy: -123.463 Base-Backbone interact. energy: -0.330 local terms energy: -131.739770 where: bonds (distance) C4'-P energy: -24.729 bonds (distance) P-C4' energy: -24.653 flat angles C4'-P-C4' energy: -27.941 flat angles P-C4'-P energy: -18.906 tors. eta vs tors. theta energy: -35.510 Dist. restrs. and SS energy: 0.562 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 296 Temperature: 1.200000 Total energy: -373.494612 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -373.494612 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -373.789622 (E_RNA) where: Base-Base interactions energy: -250.765 where: short stacking energy: -117.237 Base-Backbone interact. energy: 2.816 local terms energy: -125.841157 where: bonds (distance) C4'-P energy: -17.425 bonds (distance) P-C4' energy: -22.070 flat angles C4'-P-C4' energy: -29.803 flat angles P-C4'-P energy: -23.574 tors. eta vs tors. theta energy: -32.970 Dist. restrs. and SS energy: 0.295 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 296 Temperature: 1.250000 Total energy: -377.879439 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -377.879439 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -378.200276 (E_RNA) where: Base-Base interactions energy: -272.880 where: short stacking energy: -124.522 Base-Backbone interact. energy: -1.108 local terms energy: -104.212860 where: bonds (distance) C4'-P energy: -17.303 bonds (distance) P-C4' energy: -15.521 flat angles C4'-P-C4' energy: -22.411 flat angles P-C4'-P energy: -16.039 tors. eta vs tors. theta energy: -32.939 Dist. restrs. and SS energy: 0.321 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 296 Temperature: 1.300000 Total energy: -368.535998 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -368.535998 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -368.602314 (E_RNA) where: Base-Base interactions energy: -256.502 where: short stacking energy: -98.159 Base-Backbone interact. energy: -0.100 local terms energy: -112.000181 where: bonds (distance) C4'-P energy: -22.945 bonds (distance) P-C4' energy: -23.824 flat angles C4'-P-C4' energy: -24.015 flat angles P-C4'-P energy: -14.356 tors. eta vs tors. theta energy: -26.860 Dist. restrs. and SS energy: 0.066 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 296 Temperature: 1.350000 Total energy: -341.030114 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -341.030114 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -341.685371 (E_RNA) where: Base-Base interactions energy: -232.226 where: short stacking energy: -109.450 Base-Backbone interact. energy: -0.304 local terms energy: -109.155227 where: bonds (distance) C4'-P energy: -18.272 bonds (distance) P-C4' energy: -19.719 flat angles C4'-P-C4' energy: -31.804 flat angles P-C4'-P energy: -9.803 tors. eta vs tors. theta energy: -29.557 Dist. restrs. and SS energy: 0.655 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 297 Temperature: 0.900000 Total energy: -466.060407 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -466.060407 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -466.439799 (E_RNA) where: Base-Base interactions energy: -319.409 where: short stacking energy: -153.398 Base-Backbone interact. energy: 1.119 local terms energy: -148.149428 where: bonds (distance) C4'-P energy: -28.387 bonds (distance) P-C4' energy: -24.352 flat angles C4'-P-C4' energy: -28.664 flat angles P-C4'-P energy: -22.350 tors. eta vs tors. theta energy: -44.397 Dist. restrs. and SS energy: 0.379 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 297 Temperature: 0.950000 Total energy: -462.419150 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -462.419150 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -462.659209 (E_RNA) where: Base-Base interactions energy: -331.861 where: short stacking energy: -146.973 Base-Backbone interact. energy: -0.374 local terms energy: -130.424939 where: bonds (distance) C4'-P energy: -20.218 bonds (distance) P-C4' energy: -26.570 flat angles C4'-P-C4' energy: -28.026 flat angles P-C4'-P energy: -14.891 tors. eta vs tors. theta energy: -40.720 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: 3 ===================================== Write number: 297 Temperature: 1.000000 Total energy: -460.710754 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -460.710754 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -460.775296 (E_RNA) where: Base-Base interactions energy: -318.833 where: short stacking energy: -148.380 Base-Backbone interact. energy: -0.019 local terms energy: -141.922404 where: bonds (distance) C4'-P energy: -23.840 bonds (distance) P-C4' energy: -25.120 flat angles C4'-P-C4' energy: -26.377 flat angles P-C4'-P energy: -21.828 tors. eta vs tors. theta energy: -44.757 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: 4 ===================================== Write number: 297 Temperature: 1.050000 Total energy: -436.167944 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -436.167944 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -436.387183 (E_RNA) where: Base-Base interactions energy: -292.172 where: short stacking energy: -127.421 Base-Backbone interact. energy: -0.138 local terms energy: -144.076824 where: bonds (distance) C4'-P energy: -25.176 bonds (distance) P-C4' energy: -31.940 flat angles C4'-P-C4' energy: -26.677 flat angles P-C4'-P energy: -20.869 tors. eta vs tors. theta energy: -39.414 Dist. restrs. and SS energy: 0.219 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 297 Temperature: 1.100000 Total energy: -436.265163 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -436.265163 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -436.463535 (E_RNA) where: Base-Base interactions energy: -292.577 where: short stacking energy: -137.306 Base-Backbone interact. energy: 1.211 local terms energy: -145.097675 where: bonds (distance) C4'-P energy: -26.762 bonds (distance) P-C4' energy: -20.739 flat angles C4'-P-C4' energy: -30.054 flat angles P-C4'-P energy: -23.959 tors. eta vs tors. theta energy: -43.584 Dist. restrs. and SS energy: 0.198 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 297 Temperature: 1.150000 Total energy: -413.231758 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -413.231758 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -414.827324 (E_RNA) where: Base-Base interactions energy: -285.289 where: short stacking energy: -124.762 Base-Backbone interact. energy: -0.504 local terms energy: -129.034367 where: bonds (distance) C4'-P energy: -23.710 bonds (distance) P-C4' energy: -19.931 flat angles C4'-P-C4' energy: -30.498 flat angles P-C4'-P energy: -14.421 tors. eta vs tors. theta energy: -40.474 Dist. restrs. and SS energy: 1.596 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 297 Temperature: 1.200000 Total energy: -397.856766 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -397.856766 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -398.156317 (E_RNA) where: Base-Base interactions energy: -262.977 where: short stacking energy: -126.822 Base-Backbone interact. energy: -0.355 local terms energy: -134.823447 where: bonds (distance) C4'-P energy: -23.788 bonds (distance) P-C4' energy: -28.740 flat angles C4'-P-C4' energy: -25.946 flat angles P-C4'-P energy: -20.148 tors. eta vs tors. theta energy: -36.202 Dist. restrs. and SS energy: 0.300 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 297 Temperature: 1.250000 Total energy: -383.858209 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -383.858209 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -384.127729 (E_RNA) where: Base-Base interactions energy: -253.522 where: short stacking energy: -124.924 Base-Backbone interact. energy: -0.198 local terms energy: -130.407711 where: bonds (distance) C4'-P energy: -18.977 bonds (distance) P-C4' energy: -28.158 flat angles C4'-P-C4' energy: -23.072 flat angles P-C4'-P energy: -22.232 tors. eta vs tors. theta energy: -37.969 Dist. restrs. and SS energy: 0.270 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 297 Temperature: 1.300000 Total energy: -384.712060 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -384.712060 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -386.603840 (E_RNA) where: Base-Base interactions energy: -270.451 where: short stacking energy: -110.183 Base-Backbone interact. energy: -0.390 local terms energy: -115.763386 where: bonds (distance) C4'-P energy: -19.762 bonds (distance) P-C4' energy: -19.407 flat angles C4'-P-C4' energy: -22.470 flat angles P-C4'-P energy: -15.883 tors. eta vs tors. theta energy: -38.241 Dist. restrs. and SS energy: 1.892 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 297 Temperature: 1.350000 Total energy: -333.240088 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -333.240088 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -333.429024 (E_RNA) where: Base-Base interactions energy: -221.767 where: short stacking energy: -100.960 Base-Backbone interact. energy: -0.424 local terms energy: -111.237692 where: bonds (distance) C4'-P energy: -22.111 bonds (distance) P-C4' energy: -18.882 flat angles C4'-P-C4' energy: -30.735 flat angles P-C4'-P energy: -12.397 tors. eta vs tors. theta energy: -27.112 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: 10 ===================================== Write number: 298 Temperature: 0.900000 Total energy: -472.561936 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -472.561936 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -473.003202 (E_RNA) where: Base-Base interactions energy: -335.023 where: short stacking energy: -145.707 Base-Backbone interact. energy: 0.313 local terms energy: -138.293414 where: bonds (distance) C4'-P energy: -18.852 bonds (distance) P-C4' energy: -25.765 flat angles C4'-P-C4' energy: -29.232 flat angles P-C4'-P energy: -23.349 tors. eta vs tors. theta energy: -41.096 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: 298 Temperature: 0.950000 Total energy: -458.735597 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -458.735597 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -458.849193 (E_RNA) where: Base-Base interactions energy: -303.535 where: short stacking energy: -145.458 Base-Backbone interact. energy: -0.552 local terms energy: -154.762378 where: bonds (distance) C4'-P energy: -30.688 bonds (distance) P-C4' energy: -26.291 flat angles C4'-P-C4' energy: -31.615 flat angles P-C4'-P energy: -20.513 tors. eta vs tors. theta energy: -45.655 Dist. restrs. and SS energy: 0.114 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 298 Temperature: 1.000000 Total energy: -440.156701 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -440.156701 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -440.322745 (E_RNA) where: Base-Base interactions energy: -297.598 where: short stacking energy: -136.807 Base-Backbone interact. energy: -0.245 local terms energy: -142.479367 where: bonds (distance) C4'-P energy: -24.594 bonds (distance) P-C4' energy: -23.108 flat angles C4'-P-C4' energy: -30.131 flat angles P-C4'-P energy: -25.076 tors. eta vs tors. theta energy: -39.571 Dist. restrs. and SS energy: 0.166 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 298 Temperature: 1.050000 Total energy: -438.630444 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -438.630444 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -439.041780 (E_RNA) where: Base-Base interactions energy: -305.735 where: short stacking energy: -135.064 Base-Backbone interact. energy: -0.165 local terms energy: -133.142057 where: bonds (distance) C4'-P energy: -19.103 bonds (distance) P-C4' energy: -27.977 flat angles C4'-P-C4' energy: -28.431 flat angles P-C4'-P energy: -18.114 tors. eta vs tors. theta energy: -39.517 Dist. restrs. and SS energy: 0.411 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 298 Temperature: 1.100000 Total energy: -449.930164 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -449.930164 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -450.217337 (E_RNA) where: Base-Base interactions energy: -306.070 where: short stacking energy: -141.116 Base-Backbone interact. energy: -0.672 local terms energy: -143.475371 where: bonds (distance) C4'-P energy: -27.478 bonds (distance) P-C4' energy: -24.369 flat angles C4'-P-C4' energy: -30.512 flat angles P-C4'-P energy: -20.169 tors. eta vs tors. theta energy: -40.947 Dist. restrs. and SS energy: 0.287 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 298 Temperature: 1.150000 Total energy: -386.631480 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -386.631480 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -386.999351 (E_RNA) where: Base-Base interactions energy: -255.507 where: short stacking energy: -117.759 Base-Backbone interact. energy: -0.413 local terms energy: -131.079514 where: bonds (distance) C4'-P energy: -21.332 bonds (distance) P-C4' energy: -24.320 flat angles C4'-P-C4' energy: -26.260 flat angles P-C4'-P energy: -19.550 tors. eta vs tors. theta energy: -39.617 Dist. restrs. and SS energy: 0.368 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 298 Temperature: 1.200000 Total energy: -376.787363 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -376.787363 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -377.966224 (E_RNA) where: Base-Base interactions energy: -251.890 where: short stacking energy: -130.271 Base-Backbone interact. energy: -0.663 local terms energy: -125.413546 where: bonds (distance) C4'-P energy: -26.573 bonds (distance) P-C4' energy: -17.829 flat angles C4'-P-C4' energy: -28.240 flat angles P-C4'-P energy: -15.866 tors. eta vs tors. theta energy: -36.905 Dist. restrs. and SS energy: 1.179 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 298 Temperature: 1.250000 Total energy: -390.932867 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -390.932867 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -391.091210 (E_RNA) where: Base-Base interactions energy: -260.836 where: short stacking energy: -112.879 Base-Backbone interact. energy: -0.066 local terms energy: -130.189384 where: bonds (distance) C4'-P energy: -24.465 bonds (distance) P-C4' energy: -26.335 flat angles C4'-P-C4' energy: -28.502 flat angles P-C4'-P energy: -18.355 tors. eta vs tors. theta energy: -32.532 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: 1 ===================================== Write number: 298 Temperature: 1.300000 Total energy: -401.252392 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -401.252392 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -401.812529 (E_RNA) where: Base-Base interactions energy: -280.568 where: short stacking energy: -116.216 Base-Backbone interact. energy: -0.090 local terms energy: -121.154614 where: bonds (distance) C4'-P energy: -20.386 bonds (distance) P-C4' energy: -26.224 flat angles C4'-P-C4' energy: -22.946 flat angles P-C4'-P energy: -16.588 tors. eta vs tors. theta energy: -35.011 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: 8 ===================================== Write number: 298 Temperature: 1.350000 Total energy: -342.717576 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -342.717576 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -342.969686 (E_RNA) where: Base-Base interactions energy: -240.300 where: short stacking energy: -102.768 Base-Backbone interact. energy: -0.538 local terms energy: -102.131228 where: bonds (distance) C4'-P energy: -16.833 bonds (distance) P-C4' energy: -15.028 flat angles C4'-P-C4' energy: -30.829 flat angles P-C4'-P energy: -10.782 tors. eta vs tors. theta energy: -28.660 Dist. restrs. and SS energy: 0.252 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 299 Temperature: 0.900000 Total energy: -480.582235 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.582235 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.656303 (E_RNA) where: Base-Base interactions energy: -328.325 where: short stacking energy: -144.100 Base-Backbone interact. energy: -0.883 local terms energy: -151.448814 where: bonds (distance) C4'-P energy: -25.708 bonds (distance) P-C4' energy: -29.462 flat angles C4'-P-C4' energy: -30.026 flat angles P-C4'-P energy: -22.614 tors. eta vs tors. theta energy: -43.638 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: 6 ===================================== Write number: 299 Temperature: 0.950000 Total energy: -459.316590 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -459.316590 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -459.329767 (E_RNA) where: Base-Base interactions energy: -311.107 where: short stacking energy: -141.984 Base-Backbone interact. energy: -0.017 local terms energy: -148.206700 where: bonds (distance) C4'-P energy: -30.130 bonds (distance) P-C4' energy: -24.875 flat angles C4'-P-C4' energy: -28.735 flat angles P-C4'-P energy: -22.880 tors. eta vs tors. theta energy: -41.587 Dist. restrs. and SS energy: 0.013 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 299 Temperature: 1.000000 Total energy: -440.792166 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -440.792166 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -441.128223 (E_RNA) where: Base-Base interactions energy: -304.589 where: short stacking energy: -150.234 Base-Backbone interact. energy: 2.394 local terms energy: -138.933308 where: bonds (distance) C4'-P energy: -20.970 bonds (distance) P-C4' energy: -30.696 flat angles C4'-P-C4' energy: -26.868 flat angles P-C4'-P energy: -19.441 tors. eta vs tors. theta energy: -40.959 Dist. restrs. and SS energy: 0.336 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 299 Temperature: 1.050000 Total energy: -437.848880 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -437.848880 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -439.754192 (E_RNA) where: Base-Base interactions energy: -302.196 where: short stacking energy: -145.645 Base-Backbone interact. energy: -0.114 local terms energy: -137.444694 where: bonds (distance) C4'-P energy: -21.783 bonds (distance) P-C4' energy: -18.479 flat angles C4'-P-C4' energy: -30.689 flat angles P-C4'-P energy: -21.472 tors. eta vs tors. theta energy: -45.023 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: 5, replica: 3 ===================================== Write number: 299 Temperature: 1.100000 Total energy: -405.408514 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -405.408514 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -405.982716 (E_RNA) where: Base-Base interactions energy: -268.471 where: short stacking energy: -117.874 Base-Backbone interact. energy: -0.226 local terms energy: -137.285842 where: bonds (distance) C4'-P energy: -27.327 bonds (distance) P-C4' energy: -29.911 flat angles C4'-P-C4' energy: -28.608 flat angles P-C4'-P energy: -15.193 tors. eta vs tors. theta energy: -36.247 Dist. restrs. and SS energy: 0.574 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 299 Temperature: 1.150000 Total energy: -386.994918 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -386.994918 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -388.581394 (E_RNA) where: Base-Base interactions energy: -265.034 where: short stacking energy: -116.825 Base-Backbone interact. energy: 0.590 local terms energy: -124.137937 where: bonds (distance) C4'-P energy: -21.153 bonds (distance) P-C4' energy: -26.210 flat angles C4'-P-C4' energy: -22.935 flat angles P-C4'-P energy: -19.294 tors. eta vs tors. theta energy: -34.544 Dist. restrs. and SS energy: 1.586 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 299 Temperature: 1.200000 Total energy: -358.170089 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -358.170089 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -358.664648 (E_RNA) where: Base-Base interactions energy: -235.447 where: short stacking energy: -112.064 Base-Backbone interact. energy: 0.486 local terms energy: -123.704281 where: bonds (distance) C4'-P energy: -17.659 bonds (distance) P-C4' energy: -29.828 flat angles C4'-P-C4' energy: -26.467 flat angles P-C4'-P energy: -14.483 tors. eta vs tors. theta energy: -35.267 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: 1 ===================================== Write number: 299 Temperature: 1.250000 Total energy: -408.777122 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -408.777122 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -409.168371 (E_RNA) where: Base-Base interactions energy: -280.612 where: short stacking energy: -124.106 Base-Backbone interact. energy: -0.387 local terms energy: -128.169313 where: bonds (distance) C4'-P energy: -18.623 bonds (distance) P-C4' energy: -22.981 flat angles C4'-P-C4' energy: -26.850 flat angles P-C4'-P energy: -19.158 tors. eta vs tors. theta energy: -40.557 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: 9, replica: 9 ===================================== Write number: 299 Temperature: 1.300000 Total energy: -400.341412 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -400.341412 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -400.582922 (E_RNA) where: Base-Base interactions energy: -280.812 where: short stacking energy: -124.304 Base-Backbone interact. energy: -1.109 local terms energy: -118.662311 where: bonds (distance) C4'-P energy: -24.584 bonds (distance) P-C4' energy: -27.211 flat angles C4'-P-C4' energy: -24.973 flat angles P-C4'-P energy: -10.455 tors. eta vs tors. theta energy: -31.439 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: 8 ===================================== Write number: 299 Temperature: 1.350000 Total energy: -352.578572 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -352.578572 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -353.300975 (E_RNA) where: Base-Base interactions energy: -237.670 where: short stacking energy: -99.950 Base-Backbone interact. energy: -0.262 local terms energy: -115.369780 where: bonds (distance) C4'-P energy: -22.476 bonds (distance) P-C4' energy: -13.642 flat angles C4'-P-C4' energy: -28.689 flat angles P-C4'-P energy: -21.740 tors. eta vs tors. theta energy: -28.822 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: 1, replica: 6 ===================================== Write number: 300 Temperature: 0.900000 Total energy: -466.366299 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -466.366299 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -466.676035 (E_RNA) where: Base-Base interactions energy: -319.619 where: short stacking energy: -145.914 Base-Backbone interact. energy: 0.094 local terms energy: -147.150747 where: bonds (distance) C4'-P energy: -23.385 bonds (distance) P-C4' energy: -23.695 flat angles C4'-P-C4' energy: -32.600 flat angles P-C4'-P energy: -23.108 tors. eta vs tors. theta energy: -44.364 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: 2, replica: 10 ===================================== Write number: 300 Temperature: 0.950000 Total energy: -474.459332 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -474.459332 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -474.718844 (E_RNA) where: Base-Base interactions energy: -326.885 where: short stacking energy: -139.948 Base-Backbone interact. energy: -0.549 local terms energy: -147.285049 where: bonds (distance) C4'-P energy: -28.340 bonds (distance) P-C4' energy: -21.959 flat angles C4'-P-C4' energy: -32.093 flat angles P-C4'-P energy: -23.336 tors. eta vs tors. theta energy: -41.557 Dist. restrs. and SS energy: 0.260 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 300 Temperature: 1.000000 Total energy: -449.272804 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -449.272804 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -449.510299 (E_RNA) where: Base-Base interactions energy: -299.266 where: short stacking energy: -139.379 Base-Backbone interact. energy: -0.208 local terms energy: -150.036409 where: bonds (distance) C4'-P energy: -22.462 bonds (distance) P-C4' energy: -30.659 flat angles C4'-P-C4' energy: -29.321 flat angles P-C4'-P energy: -24.486 tors. eta vs tors. theta energy: -43.108 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: 4, replica: 4 ===================================== Write number: 300 Temperature: 1.050000 Total energy: -434.658485 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -434.658485 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -435.290311 (E_RNA) where: Base-Base interactions energy: -301.322 where: short stacking energy: -138.561 Base-Backbone interact. energy: -0.390 local terms energy: -133.578663 where: bonds (distance) C4'-P energy: -25.544 bonds (distance) P-C4' energy: -22.361 flat angles C4'-P-C4' energy: -29.316 flat angles P-C4'-P energy: -18.556 tors. eta vs tors. theta energy: -37.802 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: 5, replica: 2 ===================================== Write number: 300 Temperature: 1.100000 Total energy: -406.594930 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -406.594930 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -407.994769 (E_RNA) where: Base-Base interactions energy: -276.531 where: short stacking energy: -124.561 Base-Backbone interact. energy: -0.271 local terms energy: -131.192726 where: bonds (distance) C4'-P energy: -26.540 bonds (distance) P-C4' energy: -24.518 flat angles C4'-P-C4' energy: -28.310 flat angles P-C4'-P energy: -17.748 tors. eta vs tors. theta energy: -34.077 Dist. restrs. and SS energy: 1.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 300 Temperature: 1.150000 Total energy: -406.379544 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -406.379544 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -408.229414 (E_RNA) where: Base-Base interactions energy: -276.956 where: short stacking energy: -127.697 Base-Backbone interact. energy: -0.620 local terms energy: -130.653435 where: bonds (distance) C4'-P energy: -23.232 bonds (distance) P-C4' energy: -28.176 flat angles C4'-P-C4' energy: -21.697 flat angles P-C4'-P energy: -22.208 tors. eta vs tors. theta energy: -35.341 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: 1 ===================================== Write number: 300 Temperature: 1.200000 Total energy: -399.816383 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -399.816383 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -399.847630 (E_RNA) where: Base-Base interactions energy: -270.430 where: short stacking energy: -121.154 Base-Backbone interact. energy: -0.206 local terms energy: -129.211344 where: bonds (distance) C4'-P energy: -18.926 bonds (distance) P-C4' energy: -27.066 flat angles C4'-P-C4' energy: -24.393 flat angles P-C4'-P energy: -20.408 tors. eta vs tors. theta energy: -38.418 Dist. restrs. and SS energy: 0.031 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 300 Temperature: 1.250000 Total energy: -370.211992 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -370.211992 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -370.519441 (E_RNA) where: Base-Base interactions energy: -252.097 where: short stacking energy: -117.165 Base-Backbone interact. energy: -0.114 local terms energy: -118.308701 where: bonds (distance) C4'-P energy: -21.248 bonds (distance) P-C4' energy: -21.774 flat angles C4'-P-C4' energy: -23.450 flat angles P-C4'-P energy: -16.193 tors. eta vs tors. theta energy: -35.644 Dist. restrs. and SS energy: 0.307 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 300 Temperature: 1.300000 Total energy: -372.321767 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -372.321767 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -373.421143 (E_RNA) where: Base-Base interactions energy: -243.448 where: short stacking energy: -122.517 Base-Backbone interact. energy: 1.044 local terms energy: -131.017627 where: bonds (distance) C4'-P energy: -22.077 bonds (distance) P-C4' energy: -25.129 flat angles C4'-P-C4' energy: -30.871 flat angles P-C4'-P energy: -20.185 tors. eta vs tors. theta energy: -32.756 Dist. restrs. and SS energy: 1.099 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 300 Temperature: 1.350000 Total energy: -349.301190 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -349.301190 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -349.821509 (E_RNA) where: Base-Base interactions energy: -229.354 where: short stacking energy: -115.916 Base-Backbone interact. energy: 0.029 local terms energy: -120.496360 where: bonds (distance) C4'-P energy: -27.267 bonds (distance) P-C4' energy: -20.023 flat angles C4'-P-C4' energy: -26.288 flat angles P-C4'-P energy: -17.095 tors. eta vs tors. theta energy: -29.822 Dist. restrs. and SS energy: 0.520 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 301 Temperature: 0.900000 Total energy: -474.281346 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -474.281346 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -474.402938 (E_RNA) where: Base-Base interactions energy: -321.945 where: short stacking energy: -158.245 Base-Backbone interact. energy: -0.886 local terms energy: -151.572630 where: bonds (distance) C4'-P energy: -25.020 bonds (distance) P-C4' energy: -26.069 flat angles C4'-P-C4' energy: -28.093 flat angles P-C4'-P energy: -24.892 tors. eta vs tors. theta energy: -47.498 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: 301 Temperature: 0.950000 Total energy: -472.251653 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -472.251653 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -472.498373 (E_RNA) where: Base-Base interactions energy: -334.167 where: short stacking energy: -142.912 Base-Backbone interact. energy: 1.603 local terms energy: -139.935135 where: bonds (distance) C4'-P energy: -24.599 bonds (distance) P-C4' energy: -23.141 flat angles C4'-P-C4' energy: -32.797 flat angles P-C4'-P energy: -19.432 tors. eta vs tors. theta energy: -39.966 Dist. restrs. and SS energy: 0.247 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 301 Temperature: 1.000000 Total energy: -451.222912 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -451.222912 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -451.745130 (E_RNA) where: Base-Base interactions energy: -308.522 where: short stacking energy: -144.747 Base-Backbone interact. energy: 0.120 local terms energy: -143.343330 where: bonds (distance) C4'-P energy: -23.077 bonds (distance) P-C4' energy: -28.303 flat angles C4'-P-C4' energy: -28.975 flat angles P-C4'-P energy: -21.618 tors. eta vs tors. theta energy: -41.370 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: 4, replica: 4 ===================================== Write number: 301 Temperature: 1.050000 Total energy: -430.815997 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -430.815997 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -430.901440 (E_RNA) where: Base-Base interactions energy: -292.576 where: short stacking energy: -135.663 Base-Backbone interact. energy: 0.390 local terms energy: -138.715512 where: bonds (distance) C4'-P energy: -26.890 bonds (distance) P-C4' energy: -21.185 flat angles C4'-P-C4' energy: -34.264 flat angles P-C4'-P energy: -18.897 tors. eta vs tors. theta energy: -37.479 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: 2 ===================================== Write number: 301 Temperature: 1.100000 Total energy: -424.630245 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -424.630245 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -425.128853 (E_RNA) where: Base-Base interactions energy: -283.843 where: short stacking energy: -141.084 Base-Backbone interact. energy: -0.450 local terms energy: -140.835919 where: bonds (distance) C4'-P energy: -26.299 bonds (distance) P-C4' energy: -24.881 flat angles C4'-P-C4' energy: -30.339 flat angles P-C4'-P energy: -22.295 tors. eta vs tors. theta energy: -37.022 Dist. restrs. and SS energy: 0.499 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 301 Temperature: 1.150000 Total energy: -411.515996 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -411.515996 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -411.571389 (E_RNA) where: Base-Base interactions energy: -270.093 where: short stacking energy: -126.443 Base-Backbone interact. energy: -0.102 local terms energy: -141.375920 where: bonds (distance) C4'-P energy: -29.218 bonds (distance) P-C4' energy: -23.379 flat angles C4'-P-C4' energy: -26.878 flat angles P-C4'-P energy: -21.638 tors. eta vs tors. theta energy: -40.263 Dist. restrs. and SS energy: 0.055 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 301 Temperature: 1.200000 Total energy: -400.463989 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -400.463989 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -400.699200 (E_RNA) where: Base-Base interactions energy: -281.651 where: short stacking energy: -124.076 Base-Backbone interact. energy: -0.829 local terms energy: -118.219441 where: bonds (distance) C4'-P energy: -20.277 bonds (distance) P-C4' energy: -26.993 flat angles C4'-P-C4' energy: -24.808 flat angles P-C4'-P energy: -10.703 tors. eta vs tors. theta energy: -35.439 Dist. restrs. and SS energy: 0.235 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 301 Temperature: 1.250000 Total energy: -373.208250 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -373.208250 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -374.283460 (E_RNA) where: Base-Base interactions energy: -250.699 where: short stacking energy: -117.754 Base-Backbone interact. energy: -0.259 local terms energy: -123.324980 where: bonds (distance) C4'-P energy: -24.180 bonds (distance) P-C4' energy: -23.290 flat angles C4'-P-C4' energy: -24.665 flat angles P-C4'-P energy: -11.539 tors. eta vs tors. theta energy: -39.650 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: 9, replica: 5 ===================================== Write number: 301 Temperature: 1.300000 Total energy: -358.686116 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -358.686116 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -359.264486 (E_RNA) where: Base-Base interactions energy: -241.406 where: short stacking energy: -108.992 Base-Backbone interact. energy: -0.189 local terms energy: -117.669346 where: bonds (distance) C4'-P energy: -16.681 bonds (distance) P-C4' energy: -21.886 flat angles C4'-P-C4' energy: -28.537 flat angles P-C4'-P energy: -19.271 tors. eta vs tors. theta energy: -31.294 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: 8 ===================================== Write number: 301 Temperature: 1.350000 Total energy: -357.067562 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -357.067562 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -358.120050 (E_RNA) where: Base-Base interactions energy: -249.123 where: short stacking energy: -108.214 Base-Backbone interact. energy: 0.060 local terms energy: -109.057228 where: bonds (distance) C4'-P energy: -21.385 bonds (distance) P-C4' energy: -29.045 flat angles C4'-P-C4' energy: -22.690 flat angles P-C4'-P energy: -5.897 tors. eta vs tors. theta energy: -30.041 Dist. restrs. and SS energy: 1.052 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 302 Temperature: 0.900000 Total energy: -468.850435 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -468.850435 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -468.903355 (E_RNA) where: Base-Base interactions energy: -311.141 where: short stacking energy: -147.965 Base-Backbone interact. energy: -0.489 local terms energy: -157.273263 where: bonds (distance) C4'-P energy: -30.767 bonds (distance) P-C4' energy: -26.484 flat angles C4'-P-C4' energy: -34.700 flat angles P-C4'-P energy: -19.853 tors. eta vs tors. theta energy: -45.468 Dist. restrs. and SS energy: 0.053 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 302 Temperature: 0.950000 Total energy: -462.821204 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -462.821204 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -464.651912 (E_RNA) where: Base-Base interactions energy: -330.119 where: short stacking energy: -138.498 Base-Backbone interact. energy: -0.119 local terms energy: -134.413682 where: bonds (distance) C4'-P energy: -26.539 bonds (distance) P-C4' energy: -19.806 flat angles C4'-P-C4' energy: -28.011 flat angles P-C4'-P energy: -20.242 tors. eta vs tors. theta energy: -39.816 Dist. restrs. and SS energy: 1.831 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 302 Temperature: 1.000000 Total energy: -462.135724 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -462.135724 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -463.798585 (E_RNA) where: Base-Base interactions energy: -321.301 where: short stacking energy: -140.888 Base-Backbone interact. energy: -0.293 local terms energy: -142.204871 where: bonds (distance) C4'-P energy: -24.613 bonds (distance) P-C4' energy: -27.592 flat angles C4'-P-C4' energy: -25.789 flat angles P-C4'-P energy: -21.793 tors. eta vs tors. theta energy: -42.417 Dist. restrs. and SS energy: 1.663 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 302 Temperature: 1.050000 Total energy: -441.721828 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -441.721828 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -442.099882 (E_RNA) where: Base-Base interactions energy: -292.857 where: short stacking energy: -143.119 Base-Backbone interact. energy: -0.010 local terms energy: -149.232451 where: bonds (distance) C4'-P energy: -26.539 bonds (distance) P-C4' energy: -29.997 flat angles C4'-P-C4' energy: -31.097 flat angles P-C4'-P energy: -18.698 tors. eta vs tors. theta energy: -42.901 Dist. restrs. and SS energy: 0.378 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 302 Temperature: 1.100000 Total energy: -441.374009 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -441.374009 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -441.584283 (E_RNA) where: Base-Base interactions energy: -298.134 where: short stacking energy: -137.621 Base-Backbone interact. energy: 0.154 local terms energy: -143.603927 where: bonds (distance) C4'-P energy: -20.552 bonds (distance) P-C4' energy: -29.407 flat angles C4'-P-C4' energy: -29.971 flat angles P-C4'-P energy: -20.705 tors. eta vs tors. theta energy: -42.969 Dist. restrs. and SS energy: 0.210 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 302 Temperature: 1.150000 Total energy: -394.930157 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -394.930157 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -395.042669 (E_RNA) where: Base-Base interactions energy: -261.954 where: short stacking energy: -111.642 Base-Backbone interact. energy: -0.198 local terms energy: -132.891490 where: bonds (distance) C4'-P energy: -22.720 bonds (distance) P-C4' energy: -28.817 flat angles C4'-P-C4' energy: -29.743 flat angles P-C4'-P energy: -19.246 tors. eta vs tors. theta energy: -32.365 Dist. restrs. and SS energy: 0.113 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 302 Temperature: 1.200000 Total energy: -410.268695 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -410.268695 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -410.540333 (E_RNA) where: Base-Base interactions energy: -287.359 where: short stacking energy: -125.842 Base-Backbone interact. energy: -0.232 local terms energy: -122.950109 where: bonds (distance) C4'-P energy: -26.112 bonds (distance) P-C4' energy: -19.021 flat angles C4'-P-C4' energy: -24.784 flat angles P-C4'-P energy: -20.913 tors. eta vs tors. theta energy: -32.120 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: 8, replica: 9 ===================================== Write number: 302 Temperature: 1.250000 Total energy: -370.056907 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -370.056907 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -371.605397 (E_RNA) where: Base-Base interactions energy: -236.216 where: short stacking energy: -106.635 Base-Backbone interact. energy: -0.277 local terms energy: -135.112921 where: bonds (distance) C4'-P energy: -25.767 bonds (distance) P-C4' energy: -23.176 flat angles C4'-P-C4' energy: -30.315 flat angles P-C4'-P energy: -20.294 tors. eta vs tors. theta energy: -35.562 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: 9, replica: 8 ===================================== Write number: 302 Temperature: 1.300000 Total energy: -347.983886 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -347.983886 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -348.122945 (E_RNA) where: Base-Base interactions energy: -232.790 where: short stacking energy: -107.478 Base-Backbone interact. energy: -0.119 local terms energy: -115.213492 where: bonds (distance) C4'-P energy: -20.487 bonds (distance) P-C4' energy: -25.421 flat angles C4'-P-C4' energy: -24.245 flat angles P-C4'-P energy: -17.404 tors. eta vs tors. theta energy: -27.656 Dist. restrs. and SS energy: 0.139 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 302 Temperature: 1.350000 Total energy: -364.761947 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -364.761947 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -367.075873 (E_RNA) where: Base-Base interactions energy: -240.454 where: short stacking energy: -109.189 Base-Backbone interact. energy: -0.279 local terms energy: -126.342739 where: bonds (distance) C4'-P energy: -24.970 bonds (distance) P-C4' energy: -27.120 flat angles C4'-P-C4' energy: -24.611 flat angles P-C4'-P energy: -15.560 tors. eta vs tors. theta energy: -34.082 Dist. restrs. and SS energy: 2.314 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 303 Temperature: 0.900000 Total energy: -468.497031 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -468.497031 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -468.643423 (E_RNA) where: Base-Base interactions energy: -317.808 where: short stacking energy: -158.500 Base-Backbone interact. energy: -0.294 local terms energy: -150.541100 where: bonds (distance) C4'-P energy: -24.234 bonds (distance) P-C4' energy: -27.328 flat angles C4'-P-C4' energy: -30.599 flat angles P-C4'-P energy: -23.096 tors. eta vs tors. theta energy: -45.283 Dist. restrs. and SS energy: 0.146 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 303 Temperature: 0.950000 Total energy: -457.141901 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -457.141901 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -458.717779 (E_RNA) where: Base-Base interactions energy: -310.842 where: short stacking energy: -139.940 Base-Backbone interact. energy: -0.221 local terms energy: -147.654688 where: bonds (distance) C4'-P energy: -28.126 bonds (distance) P-C4' energy: -28.867 flat angles C4'-P-C4' energy: -25.659 flat angles P-C4'-P energy: -21.152 tors. eta vs tors. theta energy: -43.851 Dist. restrs. and SS energy: 1.576 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 303 Temperature: 1.000000 Total energy: -462.749803 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -462.749803 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -462.860999 (E_RNA) where: Base-Base interactions energy: -325.318 where: short stacking energy: -141.913 Base-Backbone interact. energy: -0.145 local terms energy: -137.397523 where: bonds (distance) C4'-P energy: -19.937 bonds (distance) P-C4' energy: -24.629 flat angles C4'-P-C4' energy: -29.909 flat angles P-C4'-P energy: -22.793 tors. eta vs tors. theta energy: -40.130 Dist. restrs. and SS energy: 0.111 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 303 Temperature: 1.050000 Total energy: -443.694810 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -443.694810 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -443.856376 (E_RNA) where: Base-Base interactions energy: -302.947 where: short stacking energy: -148.167 Base-Backbone interact. energy: -0.999 local terms energy: -139.910277 where: bonds (distance) C4'-P energy: -18.780 bonds (distance) P-C4' energy: -29.035 flat angles C4'-P-C4' energy: -29.434 flat angles P-C4'-P energy: -16.543 tors. eta vs tors. theta energy: -46.118 Dist. restrs. and SS energy: 0.162 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 303 Temperature: 1.100000 Total energy: -449.842939 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -449.842939 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -450.149085 (E_RNA) where: Base-Base interactions energy: -301.278 where: short stacking energy: -143.932 Base-Backbone interact. energy: -0.004 local terms energy: -148.866992 where: bonds (distance) C4'-P energy: -24.792 bonds (distance) P-C4' energy: -24.857 flat angles C4'-P-C4' energy: -33.013 flat angles P-C4'-P energy: -19.422 tors. eta vs tors. theta energy: -46.783 Dist. restrs. and SS energy: 0.306 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 303 Temperature: 1.150000 Total energy: -406.435840 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -406.435840 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -406.497458 (E_RNA) where: Base-Base interactions energy: -286.578 where: short stacking energy: -124.923 Base-Backbone interact. energy: -0.289 local terms energy: -119.630808 where: bonds (distance) C4'-P energy: -19.387 bonds (distance) P-C4' energy: -27.536 flat angles C4'-P-C4' energy: -24.144 flat angles P-C4'-P energy: -18.310 tors. eta vs tors. theta energy: -30.254 Dist. restrs. and SS energy: 0.062 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 303 Temperature: 1.200000 Total energy: -383.244549 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -383.244549 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -384.432691 (E_RNA) where: Base-Base interactions energy: -254.524 where: short stacking energy: -125.301 Base-Backbone interact. energy: 1.026 local terms energy: -130.935240 where: bonds (distance) C4'-P energy: -24.999 bonds (distance) P-C4' energy: -26.390 flat angles C4'-P-C4' energy: -24.503 flat angles P-C4'-P energy: -23.306 tors. eta vs tors. theta energy: -31.737 Dist. restrs. and SS energy: 1.188 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 303 Temperature: 1.250000 Total energy: -381.078523 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -381.078523 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -381.583343 (E_RNA) where: Base-Base interactions energy: -257.893 where: short stacking energy: -108.420 Base-Backbone interact. energy: -0.787 local terms energy: -122.902750 where: bonds (distance) C4'-P energy: -22.872 bonds (distance) P-C4' energy: -21.984 flat angles C4'-P-C4' energy: -20.295 flat angles P-C4'-P energy: -22.411 tors. eta vs tors. theta energy: -35.340 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: 9, replica: 8 ===================================== Write number: 303 Temperature: 1.300000 Total energy: -350.374740 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -350.374740 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -352.256815 (E_RNA) where: Base-Base interactions energy: -248.761 where: short stacking energy: -119.415 Base-Backbone interact. energy: 0.630 local terms energy: -104.125610 where: bonds (distance) C4'-P energy: -11.515 bonds (distance) P-C4' energy: -19.308 flat angles C4'-P-C4' energy: -24.353 flat angles P-C4'-P energy: -17.578 tors. eta vs tors. theta energy: -31.372 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: 5 ===================================== Write number: 303 Temperature: 1.350000 Total energy: -347.312977 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -347.312977 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -348.512260 (E_RNA) where: Base-Base interactions energy: -237.069 where: short stacking energy: -102.047 Base-Backbone interact. energy: -0.196 local terms energy: -111.248178 where: bonds (distance) C4'-P energy: -21.414 bonds (distance) P-C4' energy: -19.926 flat angles C4'-P-C4' energy: -22.634 flat angles P-C4'-P energy: -17.195 tors. eta vs tors. theta energy: -30.080 Dist. restrs. and SS energy: 1.199 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 304 Temperature: 0.900000 Total energy: -465.085580 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -465.085580 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -465.095972 (E_RNA) where: Base-Base interactions energy: -316.829 where: short stacking energy: -149.652 Base-Backbone interact. energy: -1.142 local terms energy: -147.124700 where: bonds (distance) C4'-P energy: -24.593 bonds (distance) P-C4' energy: -26.410 flat angles C4'-P-C4' energy: -31.403 flat angles P-C4'-P energy: -22.016 tors. eta vs tors. theta energy: -42.703 Dist. restrs. and SS energy: 0.010 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 304 Temperature: 0.950000 Total energy: -473.372466 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -473.372466 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -474.872538 (E_RNA) where: Base-Base interactions energy: -322.642 where: short stacking energy: -154.186 Base-Backbone interact. energy: -0.025 local terms energy: -152.205684 where: bonds (distance) C4'-P energy: -24.569 bonds (distance) P-C4' energy: -25.439 flat angles C4'-P-C4' energy: -31.538 flat angles P-C4'-P energy: -23.151 tors. eta vs tors. theta energy: -47.509 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: 3, replica: 1 ===================================== Write number: 304 Temperature: 1.000000 Total energy: -464.458562 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -464.458562 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -464.642719 (E_RNA) where: Base-Base interactions energy: -319.741 where: short stacking energy: -138.089 Base-Backbone interact. energy: -0.087 local terms energy: -144.813830 where: bonds (distance) C4'-P energy: -30.472 bonds (distance) P-C4' energy: -27.780 flat angles C4'-P-C4' energy: -30.128 flat angles P-C4'-P energy: -21.822 tors. eta vs tors. theta energy: -34.612 Dist. restrs. and SS energy: 0.184 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 304 Temperature: 1.050000 Total energy: -469.257605 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -469.257605 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -469.288859 (E_RNA) where: Base-Base interactions energy: -322.174 where: short stacking energy: -135.541 Base-Backbone interact. energy: -0.561 local terms energy: -146.553559 where: bonds (distance) C4'-P energy: -25.318 bonds (distance) P-C4' energy: -26.744 flat angles C4'-P-C4' energy: -31.819 flat angles P-C4'-P energy: -23.037 tors. eta vs tors. theta energy: -39.635 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: 4 ===================================== Write number: 304 Temperature: 1.100000 Total energy: -437.807162 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -437.807162 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -437.931917 (E_RNA) where: Base-Base interactions energy: -302.451 where: short stacking energy: -139.583 Base-Backbone interact. energy: -0.102 local terms energy: -135.379524 where: bonds (distance) C4'-P energy: -23.000 bonds (distance) P-C4' energy: -21.757 flat angles C4'-P-C4' energy: -26.643 flat angles P-C4'-P energy: -22.969 tors. eta vs tors. theta energy: -41.010 Dist. restrs. and SS energy: 0.125 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 304 Temperature: 1.150000 Total energy: -371.246251 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -371.246251 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -371.308011 (E_RNA) where: Base-Base interactions energy: -249.457 where: short stacking energy: -121.759 Base-Backbone interact. energy: -0.259 local terms energy: -121.591576 where: bonds (distance) C4'-P energy: -25.480 bonds (distance) P-C4' energy: -22.496 flat angles C4'-P-C4' energy: -21.271 flat angles P-C4'-P energy: -17.174 tors. eta vs tors. theta energy: -35.170 Dist. restrs. and SS energy: 0.062 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 304 Temperature: 1.200000 Total energy: -401.858843 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -401.858843 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -402.540113 (E_RNA) where: Base-Base interactions energy: -279.530 where: short stacking energy: -119.853 Base-Backbone interact. energy: -0.096 local terms energy: -122.913892 where: bonds (distance) C4'-P energy: -24.086 bonds (distance) P-C4' energy: -18.206 flat angles C4'-P-C4' energy: -23.163 flat angles P-C4'-P energy: -15.962 tors. eta vs tors. theta energy: -41.497 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: 8, replica: 2 ===================================== Write number: 304 Temperature: 1.250000 Total energy: -370.139394 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -370.139394 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -370.316129 (E_RNA) where: Base-Base interactions energy: -243.048 where: short stacking energy: -115.904 Base-Backbone interact. energy: -0.719 local terms energy: -126.549829 where: bonds (distance) C4'-P energy: -30.705 bonds (distance) P-C4' energy: -11.881 flat angles C4'-P-C4' energy: -29.977 flat angles P-C4'-P energy: -17.696 tors. eta vs tors. theta energy: -36.291 Dist. restrs. and SS energy: 0.177 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 304 Temperature: 1.300000 Total energy: -372.274066 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -372.274066 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -372.543831 (E_RNA) where: Base-Base interactions energy: -250.123 where: short stacking energy: -115.820 Base-Backbone interact. energy: -0.098 local terms energy: -122.323415 where: bonds (distance) C4'-P energy: -23.499 bonds (distance) P-C4' energy: -21.955 flat angles C4'-P-C4' energy: -29.160 flat angles P-C4'-P energy: -13.205 tors. eta vs tors. theta energy: -34.505 Dist. restrs. and SS energy: 0.270 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 304 Temperature: 1.350000 Total energy: -343.717281 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -343.717281 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -344.023137 (E_RNA) where: Base-Base interactions energy: -225.394 where: short stacking energy: -104.533 Base-Backbone interact. energy: -0.732 local terms energy: -117.897243 where: bonds (distance) C4'-P energy: -26.386 bonds (distance) P-C4' energy: -22.296 flat angles C4'-P-C4' energy: -27.437 flat angles P-C4'-P energy: -16.998 tors. eta vs tors. theta energy: -24.780 Dist. restrs. and SS energy: 0.306 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 305 Temperature: 0.900000 Total energy: -464.698669 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -464.698669 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -465.095840 (E_RNA) where: Base-Base interactions energy: -322.714 where: short stacking energy: -157.223 Base-Backbone interact. energy: -0.216 local terms energy: -142.166302 where: bonds (distance) C4'-P energy: -19.926 bonds (distance) P-C4' energy: -26.199 flat angles C4'-P-C4' energy: -27.230 flat angles P-C4'-P energy: -22.769 tors. eta vs tors. theta energy: -46.041 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: 2, replica: 1 ===================================== Write number: 305 Temperature: 0.950000 Total energy: -471.787381 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -471.787381 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -471.968702 (E_RNA) where: Base-Base interactions energy: -324.221 where: short stacking energy: -137.373 Base-Backbone interact. energy: -0.263 local terms energy: -147.484794 where: bonds (distance) C4'-P energy: -26.854 bonds (distance) P-C4' energy: -27.891 flat angles C4'-P-C4' energy: -31.240 flat angles P-C4'-P energy: -19.712 tors. eta vs tors. theta energy: -41.786 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: 7 ===================================== Write number: 305 Temperature: 1.000000 Total energy: -448.763874 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -448.763874 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -451.006332 (E_RNA) where: Base-Base interactions energy: -309.434 where: short stacking energy: -144.662 Base-Backbone interact. energy: -0.001 local terms energy: -141.571591 where: bonds (distance) C4'-P energy: -26.843 bonds (distance) P-C4' energy: -22.769 flat angles C4'-P-C4' energy: -28.001 flat angles P-C4'-P energy: -18.797 tors. eta vs tors. theta energy: -45.161 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: 4, replica: 10 ===================================== Write number: 305 Temperature: 1.050000 Total energy: -452.280902 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -452.280902 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -452.348524 (E_RNA) where: Base-Base interactions energy: -317.633 where: short stacking energy: -137.636 Base-Backbone interact. energy: -0.224 local terms energy: -134.491572 where: bonds (distance) C4'-P energy: -22.041 bonds (distance) P-C4' energy: -25.335 flat angles C4'-P-C4' energy: -29.727 flat angles P-C4'-P energy: -17.418 tors. eta vs tors. theta energy: -39.971 Dist. restrs. and SS energy: 0.068 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 305 Temperature: 1.100000 Total energy: -433.197364 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -433.197364 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -433.254388 (E_RNA) where: Base-Base interactions energy: -295.121 where: short stacking energy: -131.505 Base-Backbone interact. energy: -0.078 local terms energy: -138.055592 where: bonds (distance) C4'-P energy: -22.628 bonds (distance) P-C4' energy: -22.902 flat angles C4'-P-C4' energy: -32.430 flat angles P-C4'-P energy: -20.942 tors. eta vs tors. theta energy: -39.153 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: 9 ===================================== Write number: 305 Temperature: 1.150000 Total energy: -423.249584 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -423.249584 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -423.796889 (E_RNA) where: Base-Base interactions energy: -300.761 where: short stacking energy: -135.351 Base-Backbone interact. energy: -0.503 local terms energy: -122.532203 where: bonds (distance) C4'-P energy: -14.193 bonds (distance) P-C4' energy: -28.384 flat angles C4'-P-C4' energy: -22.197 flat angles P-C4'-P energy: -15.993 tors. eta vs tors. theta energy: -41.765 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: 7, replica: 3 ===================================== Write number: 305 Temperature: 1.200000 Total energy: -377.035435 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -377.035435 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -378.504329 (E_RNA) where: Base-Base interactions energy: -248.107 where: short stacking energy: -120.566 Base-Backbone interact. energy: 0.006 local terms energy: -130.403047 where: bonds (distance) C4'-P energy: -25.794 bonds (distance) P-C4' energy: -28.014 flat angles C4'-P-C4' energy: -24.475 flat angles P-C4'-P energy: -19.049 tors. eta vs tors. theta energy: -33.071 Dist. restrs. and SS energy: 1.469 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 305 Temperature: 1.250000 Total energy: -399.317171 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -399.317171 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -399.779653 (E_RNA) where: Base-Base interactions energy: -270.044 where: short stacking energy: -115.644 Base-Backbone interact. energy: -0.249 local terms energy: -129.486359 where: bonds (distance) C4'-P energy: -19.989 bonds (distance) P-C4' energy: -28.522 flat angles C4'-P-C4' energy: -23.047 flat angles P-C4'-P energy: -19.179 tors. eta vs tors. theta energy: -38.750 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: 9, replica: 2 ===================================== Write number: 305 Temperature: 1.300000 Total energy: -360.077407 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -360.077407 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -360.518878 (E_RNA) where: Base-Base interactions energy: -245.468 where: short stacking energy: -106.516 Base-Backbone interact. energy: 0.743 local terms energy: -115.794057 where: bonds (distance) C4'-P energy: -20.452 bonds (distance) P-C4' energy: -21.590 flat angles C4'-P-C4' energy: -22.548 flat angles P-C4'-P energy: -17.390 tors. eta vs tors. theta energy: -33.814 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: 8 ===================================== Write number: 305 Temperature: 1.350000 Total energy: -345.207954 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -345.207954 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -345.557097 (E_RNA) where: Base-Base interactions energy: -233.145 where: short stacking energy: -102.908 Base-Backbone interact. energy: -0.178 local terms energy: -112.234193 where: bonds (distance) C4'-P energy: -17.041 bonds (distance) P-C4' energy: -17.952 flat angles C4'-P-C4' energy: -27.118 flat angles P-C4'-P energy: -22.171 tors. eta vs tors. theta energy: -27.952 Dist. restrs. and SS energy: 0.349 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 306 Temperature: 0.900000 Total energy: -469.056719 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -469.056719 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -469.124478 (E_RNA) where: Base-Base interactions energy: -317.778 where: short stacking energy: -153.790 Base-Backbone interact. energy: -0.004 local terms energy: -151.341958 where: bonds (distance) C4'-P energy: -27.629 bonds (distance) P-C4' energy: -27.781 flat angles C4'-P-C4' energy: -31.683 flat angles P-C4'-P energy: -20.666 tors. eta vs tors. theta energy: -43.583 Dist. restrs. and SS energy: 0.068 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 306 Temperature: 0.950000 Total energy: -468.992472 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -468.992472 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -469.182374 (E_RNA) where: Base-Base interactions energy: -322.360 where: short stacking energy: -136.341 Base-Backbone interact. energy: -0.621 local terms energy: -146.201074 where: bonds (distance) C4'-P energy: -29.462 bonds (distance) P-C4' energy: -25.910 flat angles C4'-P-C4' energy: -28.838 flat angles P-C4'-P energy: -23.585 tors. eta vs tors. theta energy: -38.406 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: 10 ===================================== Write number: 306 Temperature: 1.000000 Total energy: -451.003366 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -451.003366 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -451.124280 (E_RNA) where: Base-Base interactions energy: -315.040 where: short stacking energy: -136.129 Base-Backbone interact. energy: -1.058 local terms energy: -135.026959 where: bonds (distance) C4'-P energy: -20.578 bonds (distance) P-C4' energy: -31.364 flat angles C4'-P-C4' energy: -27.254 flat angles P-C4'-P energy: -16.610 tors. eta vs tors. theta energy: -39.221 Dist. restrs. and SS energy: 0.121 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 306 Temperature: 1.050000 Total energy: -447.732612 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -447.732612 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -449.074651 (E_RNA) where: Base-Base interactions energy: -301.294 where: short stacking energy: -137.789 Base-Backbone interact. energy: -0.073 local terms energy: -147.707993 where: bonds (distance) C4'-P energy: -28.423 bonds (distance) P-C4' energy: -27.242 flat angles C4'-P-C4' energy: -27.667 flat angles P-C4'-P energy: -26.027 tors. eta vs tors. theta energy: -38.349 Dist. restrs. and SS energy: 1.342 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 306 Temperature: 1.100000 Total energy: -435.387975 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -435.387975 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -436.962179 (E_RNA) where: Base-Base interactions energy: -298.456 where: short stacking energy: -147.756 Base-Backbone interact. energy: -1.133 local terms energy: -137.372539 where: bonds (distance) C4'-P energy: -23.015 bonds (distance) P-C4' energy: -27.558 flat angles C4'-P-C4' energy: -29.764 flat angles P-C4'-P energy: -18.755 tors. eta vs tors. theta energy: -38.282 Dist. restrs. and SS energy: 1.574 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 306 Temperature: 1.150000 Total energy: -441.493194 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -441.493194 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -442.412492 (E_RNA) where: Base-Base interactions energy: -298.823 where: short stacking energy: -139.569 Base-Backbone interact. energy: -0.922 local terms energy: -142.667445 where: bonds (distance) C4'-P energy: -23.604 bonds (distance) P-C4' energy: -21.653 flat angles C4'-P-C4' energy: -30.285 flat angles P-C4'-P energy: -23.589 tors. eta vs tors. theta energy: -43.536 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: 7, replica: 5 ===================================== Write number: 306 Temperature: 1.200000 Total energy: -410.460038 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -410.460038 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -410.858790 (E_RNA) where: Base-Base interactions energy: -279.994 where: short stacking energy: -128.840 Base-Backbone interact. energy: -0.657 local terms energy: -130.207837 where: bonds (distance) C4'-P energy: -20.271 bonds (distance) P-C4' energy: -28.702 flat angles C4'-P-C4' energy: -21.084 flat angles P-C4'-P energy: -17.186 tors. eta vs tors. theta energy: -42.965 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: 8, replica: 3 ===================================== Write number: 306 Temperature: 1.250000 Total energy: -383.781833 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -383.781833 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -384.309026 (E_RNA) where: Base-Base interactions energy: -257.974 where: short stacking energy: -116.865 Base-Backbone interact. energy: -0.023 local terms energy: -126.312603 where: bonds (distance) C4'-P energy: -22.225 bonds (distance) P-C4' energy: -23.776 flat angles C4'-P-C4' energy: -24.443 flat angles P-C4'-P energy: -20.099 tors. eta vs tors. theta energy: -35.769 Dist. restrs. and SS energy: 0.527 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 306 Temperature: 1.300000 Total energy: -381.693133 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -381.693133 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -384.217083 (E_RNA) where: Base-Base interactions energy: -259.154 where: short stacking energy: -105.240 Base-Backbone interact. energy: -0.095 local terms energy: -124.967568 where: bonds (distance) C4'-P energy: -23.559 bonds (distance) P-C4' energy: -22.115 flat angles C4'-P-C4' energy: -27.599 flat angles P-C4'-P energy: -17.856 tors. eta vs tors. theta energy: -33.839 Dist. restrs. and SS energy: 2.524 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 306 Temperature: 1.350000 Total energy: -353.773527 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -353.773527 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -355.807743 (E_RNA) where: Base-Base interactions energy: -245.704 where: short stacking energy: -115.533 Base-Backbone interact. energy: -0.198 local terms energy: -109.905308 where: bonds (distance) C4'-P energy: -21.809 bonds (distance) P-C4' energy: -15.034 flat angles C4'-P-C4' energy: -24.640 flat angles P-C4'-P energy: -20.321 tors. eta vs tors. theta energy: -28.101 Dist. restrs. and SS energy: 2.034 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 307 Temperature: 0.900000 Total energy: -474.070361 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -474.070361 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -474.077739 (E_RNA) where: Base-Base interactions energy: -319.041 where: short stacking energy: -152.334 Base-Backbone interact. energy: -0.010 local terms energy: -155.027364 where: bonds (distance) C4'-P energy: -30.853 bonds (distance) P-C4' energy: -27.249 flat angles C4'-P-C4' energy: -31.710 flat angles P-C4'-P energy: -19.496 tors. eta vs tors. theta energy: -45.718 Dist. restrs. and SS energy: 0.007 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 307 Temperature: 0.950000 Total energy: -457.504250 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -457.504250 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -457.581523 (E_RNA) where: Base-Base interactions energy: -312.165 where: short stacking energy: -127.310 Base-Backbone interact. energy: -0.726 local terms energy: -144.690393 where: bonds (distance) C4'-P energy: -26.348 bonds (distance) P-C4' energy: -25.813 flat angles C4'-P-C4' energy: -28.898 flat angles P-C4'-P energy: -22.555 tors. eta vs tors. theta energy: -41.076 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: 10 ===================================== Write number: 307 Temperature: 1.000000 Total energy: -445.445730 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -445.445730 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -445.789733 (E_RNA) where: Base-Base interactions energy: -306.776 where: short stacking energy: -140.280 Base-Backbone interact. energy: -0.043 local terms energy: -138.971370 where: bonds (distance) C4'-P energy: -23.211 bonds (distance) P-C4' energy: -28.320 flat angles C4'-P-C4' energy: -28.292 flat angles P-C4'-P energy: -17.992 tors. eta vs tors. theta energy: -41.156 Dist. restrs. and SS energy: 0.344 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 307 Temperature: 1.050000 Total energy: -452.739058 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -452.739058 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -453.051922 (E_RNA) where: Base-Base interactions energy: -312.005 where: short stacking energy: -141.762 Base-Backbone interact. energy: -0.576 local terms energy: -140.471351 where: bonds (distance) C4'-P energy: -20.582 bonds (distance) P-C4' energy: -26.840 flat angles C4'-P-C4' energy: -30.333 flat angles P-C4'-P energy: -18.944 tors. eta vs tors. theta energy: -43.772 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: 5, replica: 4 ===================================== Write number: 307 Temperature: 1.100000 Total energy: -443.709770 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -443.709770 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -445.740767 (E_RNA) where: Base-Base interactions energy: -299.862 where: short stacking energy: -139.980 Base-Backbone interact. energy: -0.663 local terms energy: -145.215472 where: bonds (distance) C4'-P energy: -28.721 bonds (distance) P-C4' energy: -26.958 flat angles C4'-P-C4' energy: -30.441 flat angles P-C4'-P energy: -17.976 tors. eta vs tors. theta energy: -41.120 Dist. restrs. and SS energy: 2.031 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 307 Temperature: 1.150000 Total energy: -410.459737 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -410.459737 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -410.731612 (E_RNA) where: Base-Base interactions energy: -287.718 where: short stacking energy: -120.935 Base-Backbone interact. energy: 0.461 local terms energy: -123.475235 where: bonds (distance) C4'-P energy: -26.907 bonds (distance) P-C4' energy: -20.013 flat angles C4'-P-C4' energy: -22.939 flat angles P-C4'-P energy: -19.103 tors. eta vs tors. theta energy: -34.513 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: 307 Temperature: 1.200000 Total energy: -372.603165 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -372.603165 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -373.128745 (E_RNA) where: Base-Base interactions energy: -241.983 where: short stacking energy: -114.572 Base-Backbone interact. energy: -0.710 local terms energy: -130.436161 where: bonds (distance) C4'-P energy: -24.710 bonds (distance) P-C4' energy: -26.841 flat angles C4'-P-C4' energy: -20.315 flat angles P-C4'-P energy: -22.630 tors. eta vs tors. theta energy: -35.940 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: 8 ===================================== Write number: 307 Temperature: 1.250000 Total energy: -356.623941 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -356.623941 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -356.992901 (E_RNA) where: Base-Base interactions energy: -237.133 where: short stacking energy: -112.326 Base-Backbone interact. energy: -0.259 local terms energy: -119.600685 where: bonds (distance) C4'-P energy: -20.779 bonds (distance) P-C4' energy: -24.786 flat angles C4'-P-C4' energy: -25.891 flat angles P-C4'-P energy: -18.493 tors. eta vs tors. theta energy: -29.652 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: 307 Temperature: 1.300000 Total energy: -352.906300 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -352.906300 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -353.053714 (E_RNA) where: Base-Base interactions energy: -238.205 where: short stacking energy: -98.704 Base-Backbone interact. energy: -0.089 local terms energy: -114.759515 where: bonds (distance) C4'-P energy: -25.139 bonds (distance) P-C4' energy: -20.860 flat angles C4'-P-C4' energy: -27.746 flat angles P-C4'-P energy: -15.461 tors. eta vs tors. theta energy: -25.554 Dist. restrs. and SS energy: 0.147 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 307 Temperature: 1.350000 Total energy: -341.974064 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -341.974064 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -342.092563 (E_RNA) where: Base-Base interactions energy: -230.658 where: short stacking energy: -98.602 Base-Backbone interact. energy: -0.591 local terms energy: -110.842786 where: bonds (distance) C4'-P energy: -24.271 bonds (distance) P-C4' energy: -21.571 flat angles C4'-P-C4' energy: -22.959 flat angles P-C4'-P energy: -17.004 tors. eta vs tors. theta energy: -25.037 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: 1, replica: 6 ===================================== Write number: 308 Temperature: 0.900000 Total energy: -471.005127 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -471.005127 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -471.108958 (E_RNA) where: Base-Base interactions energy: -315.834 where: short stacking energy: -151.898 Base-Backbone interact. energy: -0.260 local terms energy: -155.014625 where: bonds (distance) C4'-P energy: -27.609 bonds (distance) P-C4' energy: -25.878 flat angles C4'-P-C4' energy: -34.880 flat angles P-C4'-P energy: -19.899 tors. eta vs tors. theta energy: -46.748 Dist. restrs. and SS energy: 0.104 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 308 Temperature: 0.950000 Total energy: -465.633666 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -465.633666 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -465.701874 (E_RNA) where: Base-Base interactions energy: -322.491 where: short stacking energy: -136.077 Base-Backbone interact. energy: -0.153 local terms energy: -143.057685 where: bonds (distance) C4'-P energy: -29.015 bonds (distance) P-C4' energy: -27.153 flat angles C4'-P-C4' energy: -26.208 flat angles P-C4'-P energy: -20.690 tors. eta vs tors. theta energy: -39.992 Dist. restrs. and SS energy: 0.068 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 308 Temperature: 1.000000 Total energy: -460.397595 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -460.397595 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -460.647962 (E_RNA) where: Base-Base interactions energy: -316.084 where: short stacking energy: -137.174 Base-Backbone interact. energy: -0.385 local terms energy: -144.178905 where: bonds (distance) C4'-P energy: -24.400 bonds (distance) P-C4' energy: -28.072 flat angles C4'-P-C4' energy: -29.143 flat angles P-C4'-P energy: -20.152 tors. eta vs tors. theta energy: -42.413 Dist. restrs. and SS energy: 0.250 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 308 Temperature: 1.050000 Total energy: -446.781574 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -446.781574 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -447.220355 (E_RNA) where: Base-Base interactions energy: -302.459 where: short stacking energy: -135.648 Base-Backbone interact. energy: -0.394 local terms energy: -144.366938 where: bonds (distance) C4'-P energy: -20.603 bonds (distance) P-C4' energy: -25.716 flat angles C4'-P-C4' energy: -31.347 flat angles P-C4'-P energy: -22.824 tors. eta vs tors. theta energy: -43.877 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: 5, replica: 9 ===================================== Write number: 308 Temperature: 1.100000 Total energy: -437.503406 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -437.503406 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -437.868254 (E_RNA) where: Base-Base interactions energy: -300.640 where: short stacking energy: -127.379 Base-Backbone interact. energy: -0.175 local terms energy: -137.053090 where: bonds (distance) C4'-P energy: -29.137 bonds (distance) P-C4' energy: -25.481 flat angles C4'-P-C4' energy: -30.199 flat angles P-C4'-P energy: -10.940 tors. eta vs tors. theta energy: -41.296 Dist. restrs. and SS energy: 0.365 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 308 Temperature: 1.150000 Total energy: -433.197638 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -433.197638 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -433.540710 (E_RNA) where: Base-Base interactions energy: -285.165 where: short stacking energy: -131.101 Base-Backbone interact. energy: -0.321 local terms energy: -148.054963 where: bonds (distance) C4'-P energy: -29.830 bonds (distance) P-C4' energy: -29.678 flat angles C4'-P-C4' energy: -28.265 flat angles P-C4'-P energy: -18.619 tors. eta vs tors. theta energy: -41.663 Dist. restrs. and SS energy: 0.343 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 308 Temperature: 1.200000 Total energy: -390.507586 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -390.507586 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -390.640022 (E_RNA) where: Base-Base interactions energy: -276.519 where: short stacking energy: -115.386 Base-Backbone interact. energy: -0.584 local terms energy: -113.536946 where: bonds (distance) C4'-P energy: -20.406 bonds (distance) P-C4' energy: -21.453 flat angles C4'-P-C4' energy: -26.040 flat angles P-C4'-P energy: -17.926 tors. eta vs tors. theta energy: -27.713 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: 8 ===================================== Write number: 308 Temperature: 1.250000 Total energy: -384.188072 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -384.188072 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -384.598544 (E_RNA) where: Base-Base interactions energy: -260.199 where: short stacking energy: -118.852 Base-Backbone interact. energy: -0.115 local terms energy: -124.284961 where: bonds (distance) C4'-P energy: -21.465 bonds (distance) P-C4' energy: -25.253 flat angles C4'-P-C4' energy: -26.416 flat angles P-C4'-P energy: -18.750 tors. eta vs tors. theta energy: -32.401 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: 2 ===================================== Write number: 308 Temperature: 1.300000 Total energy: -352.135296 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -352.135296 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -352.444637 (E_RNA) where: Base-Base interactions energy: -227.107 where: short stacking energy: -109.401 Base-Backbone interact. energy: 0.841 local terms energy: -126.178865 where: bonds (distance) C4'-P energy: -24.653 bonds (distance) P-C4' energy: -27.973 flat angles C4'-P-C4' energy: -22.802 flat angles P-C4'-P energy: -17.326 tors. eta vs tors. theta energy: -33.425 Dist. restrs. and SS energy: 0.309 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 308 Temperature: 1.350000 Total energy: -364.926446 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -364.926446 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -365.163104 (E_RNA) where: Base-Base interactions energy: -248.586 where: short stacking energy: -116.066 Base-Backbone interact. energy: -0.322 local terms energy: -116.255078 where: bonds (distance) C4'-P energy: -23.050 bonds (distance) P-C4' energy: -21.748 flat angles C4'-P-C4' energy: -20.393 flat angles P-C4'-P energy: -20.201 tors. eta vs tors. theta energy: -30.864 Dist. restrs. and SS energy: 0.237 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 309 Temperature: 0.900000 Total energy: -465.198144 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -465.198144 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -465.297835 (E_RNA) where: Base-Base interactions energy: -318.073 where: short stacking energy: -148.223 Base-Backbone interact. energy: -0.409 local terms energy: -146.815489 where: bonds (distance) C4'-P energy: -28.265 bonds (distance) P-C4' energy: -24.095 flat angles C4'-P-C4' energy: -32.455 flat angles P-C4'-P energy: -18.324 tors. eta vs tors. theta energy: -43.677 Dist. restrs. and SS energy: 0.100 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 309 Temperature: 0.950000 Total energy: -455.562478 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -455.562478 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -456.073696 (E_RNA) where: Base-Base interactions energy: -303.830 where: short stacking energy: -142.579 Base-Backbone interact. energy: 0.106 local terms energy: -152.349926 where: bonds (distance) C4'-P energy: -29.259 bonds (distance) P-C4' energy: -28.830 flat angles C4'-P-C4' energy: -30.234 flat angles P-C4'-P energy: -20.977 tors. eta vs tors. theta energy: -43.051 Dist. restrs. and SS energy: 0.511 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 309 Temperature: 1.000000 Total energy: -457.655772 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -457.655772 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -458.168959 (E_RNA) where: Base-Base interactions energy: -313.339 where: short stacking energy: -134.235 Base-Backbone interact. energy: -0.273 local terms energy: -144.557011 where: bonds (distance) C4'-P energy: -30.530 bonds (distance) P-C4' energy: -25.022 flat angles C4'-P-C4' energy: -32.203 flat angles P-C4'-P energy: -18.277 tors. eta vs tors. theta energy: -38.525 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: 4, replica: 10 ===================================== Write number: 309 Temperature: 1.050000 Total energy: -446.677062 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -446.677062 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -447.037213 (E_RNA) where: Base-Base interactions energy: -306.069 where: short stacking energy: -145.074 Base-Backbone interact. energy: -0.005 local terms energy: -140.962824 where: bonds (distance) C4'-P energy: -25.221 bonds (distance) P-C4' energy: -23.733 flat angles C4'-P-C4' energy: -31.601 flat angles P-C4'-P energy: -15.429 tors. eta vs tors. theta energy: -44.979 Dist. restrs. and SS energy: 0.360 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 309 Temperature: 1.100000 Total energy: -443.797861 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -443.797861 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -444.084775 (E_RNA) where: Base-Base interactions energy: -314.659 where: short stacking energy: -133.090 Base-Backbone interact. energy: -0.075 local terms energy: -129.350465 where: bonds (distance) C4'-P energy: -19.866 bonds (distance) P-C4' energy: -24.039 flat angles C4'-P-C4' energy: -29.500 flat angles P-C4'-P energy: -18.850 tors. eta vs tors. theta energy: -37.095 Dist. restrs. and SS energy: 0.287 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 309 Temperature: 1.150000 Total energy: -402.045389 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -402.045389 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -402.154622 (E_RNA) where: Base-Base interactions energy: -276.146 where: short stacking energy: -113.452 Base-Backbone interact. energy: 0.786 local terms energy: -126.794523 where: bonds (distance) C4'-P energy: -21.291 bonds (distance) P-C4' energy: -30.338 flat angles C4'-P-C4' energy: -26.723 flat angles P-C4'-P energy: -19.954 tors. eta vs tors. theta energy: -28.489 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: 4 ===================================== Write number: 309 Temperature: 1.200000 Total energy: -404.343599 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -404.343599 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -404.782425 (E_RNA) where: Base-Base interactions energy: -280.745 where: short stacking energy: -130.876 Base-Backbone interact. energy: 0.131 local terms energy: -124.168556 where: bonds (distance) C4'-P energy: -19.713 bonds (distance) P-C4' energy: -22.026 flat angles C4'-P-C4' energy: -24.650 flat angles P-C4'-P energy: -20.486 tors. eta vs tors. theta energy: -37.294 Dist. restrs. and SS energy: 0.439 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 309 Temperature: 1.250000 Total energy: -361.998121 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -361.998121 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -362.459505 (E_RNA) where: Base-Base interactions energy: -246.843 where: short stacking energy: -115.724 Base-Backbone interact. energy: -0.966 local terms energy: -114.650176 where: bonds (distance) C4'-P energy: -23.011 bonds (distance) P-C4' energy: -25.094 flat angles C4'-P-C4' energy: -24.982 flat angles P-C4'-P energy: -8.869 tors. eta vs tors. theta energy: -32.694 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: 9, replica: 8 ===================================== Write number: 309 Temperature: 1.300000 Total energy: -386.244941 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -386.244941 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -387.103089 (E_RNA) where: Base-Base interactions energy: -262.404 where: short stacking energy: -108.161 Base-Backbone interact. energy: -0.318 local terms energy: -124.381201 where: bonds (distance) C4'-P energy: -22.193 bonds (distance) P-C4' energy: -23.035 flat angles C4'-P-C4' energy: -26.804 flat angles P-C4'-P energy: -19.219 tors. eta vs tors. theta energy: -33.130 Dist. restrs. and SS energy: 0.858 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 309 Temperature: 1.350000 Total energy: -328.128409 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -328.128409 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -328.988188 (E_RNA) where: Base-Base interactions energy: -203.570 where: short stacking energy: -96.900 Base-Backbone interact. energy: -0.126 local terms energy: -125.292461 where: bonds (distance) C4'-P energy: -30.518 bonds (distance) P-C4' energy: -20.546 flat angles C4'-P-C4' energy: -30.390 flat angles P-C4'-P energy: -15.331 tors. eta vs tors. theta energy: -28.508 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: 1, replica: 6 ===================================== Write number: 310 Temperature: 0.900000 Total energy: -476.733076 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.733076 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -476.951677 (E_RNA) where: Base-Base interactions energy: -315.721 where: short stacking energy: -149.355 Base-Backbone interact. energy: -0.633 local terms energy: -160.598380 where: bonds (distance) C4'-P energy: -29.000 bonds (distance) P-C4' energy: -28.053 flat angles C4'-P-C4' energy: -34.063 flat angles P-C4'-P energy: -24.157 tors. eta vs tors. theta energy: -45.324 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: 7 ===================================== Write number: 310 Temperature: 0.950000 Total energy: -451.257738 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -451.257738 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -451.667410 (E_RNA) where: Base-Base interactions energy: -305.505 where: short stacking energy: -139.152 Base-Backbone interact. energy: -0.280 local terms energy: -145.882744 where: bonds (distance) C4'-P energy: -28.177 bonds (distance) P-C4' energy: -27.429 flat angles C4'-P-C4' energy: -27.102 flat angles P-C4'-P energy: -19.023 tors. eta vs tors. theta energy: -44.152 Dist. restrs. and SS energy: 0.410 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 310 Temperature: 1.000000 Total energy: -445.699342 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -445.699342 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -445.910937 (E_RNA) where: Base-Base interactions energy: -311.764 where: short stacking energy: -150.511 Base-Backbone interact. energy: -0.054 local terms energy: -134.093201 where: bonds (distance) C4'-P energy: -21.547 bonds (distance) P-C4' energy: -22.974 flat angles C4'-P-C4' energy: -26.362 flat angles P-C4'-P energy: -16.490 tors. eta vs tors. theta energy: -46.720 Dist. restrs. and SS energy: 0.212 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 310 Temperature: 1.050000 Total energy: -456.581197 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -456.581197 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -456.711314 (E_RNA) where: Base-Base interactions energy: -320.503 where: short stacking energy: -134.181 Base-Backbone interact. energy: -0.274 local terms energy: -135.934492 where: bonds (distance) C4'-P energy: -26.407 bonds (distance) P-C4' energy: -26.819 flat angles C4'-P-C4' energy: -24.758 flat angles P-C4'-P energy: -19.933 tors. eta vs tors. theta energy: -38.018 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: 9 ===================================== Write number: 310 Temperature: 1.100000 Total energy: -423.302947 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -423.302947 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -423.651723 (E_RNA) where: Base-Base interactions energy: -285.099 where: short stacking energy: -140.417 Base-Backbone interact. energy: 0.264 local terms energy: -138.817219 where: bonds (distance) C4'-P energy: -26.079 bonds (distance) P-C4' energy: -24.847 flat angles C4'-P-C4' energy: -27.639 flat angles P-C4'-P energy: -19.243 tors. eta vs tors. theta energy: -41.010 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: 310 Temperature: 1.150000 Total energy: -372.319441 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -372.319441 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -372.630591 (E_RNA) where: Base-Base interactions energy: -243.261 where: short stacking energy: -110.818 Base-Backbone interact. energy: -0.037 local terms energy: -129.331687 where: bonds (distance) C4'-P energy: -25.196 bonds (distance) P-C4' energy: -22.642 flat angles C4'-P-C4' energy: -28.561 flat angles P-C4'-P energy: -22.329 tors. eta vs tors. theta energy: -30.603 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: 2 ===================================== Write number: 310 Temperature: 1.200000 Total energy: -365.192354 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -365.192354 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -366.966793 (E_RNA) where: Base-Base interactions energy: -244.369 where: short stacking energy: -110.570 Base-Backbone interact. energy: -0.003 local terms energy: -122.594683 where: bonds (distance) C4'-P energy: -16.859 bonds (distance) P-C4' energy: -25.278 flat angles C4'-P-C4' energy: -31.274 flat angles P-C4'-P energy: -18.364 tors. eta vs tors. theta energy: -30.819 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: 8, replica: 4 ===================================== Write number: 310 Temperature: 1.250000 Total energy: -385.548958 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -385.548958 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -386.107329 (E_RNA) where: Base-Base interactions energy: -261.294 where: short stacking energy: -112.338 Base-Backbone interact. energy: -0.271 local terms energy: -124.542619 where: bonds (distance) C4'-P energy: -27.913 bonds (distance) P-C4' energy: -22.511 flat angles C4'-P-C4' energy: -26.074 flat angles P-C4'-P energy: -13.483 tors. eta vs tors. theta energy: -34.562 Dist. restrs. and SS energy: 0.558 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 310 Temperature: 1.300000 Total energy: -358.109737 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -358.109737 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -358.616392 (E_RNA) where: Base-Base interactions energy: -239.633 where: short stacking energy: -112.073 Base-Backbone interact. energy: 0.415 local terms energy: -119.398811 where: bonds (distance) C4'-P energy: -19.649 bonds (distance) P-C4' energy: -25.663 flat angles C4'-P-C4' energy: -29.404 flat angles P-C4'-P energy: -9.550 tors. eta vs tors. theta energy: -35.133 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: 10, replica: 8 ===================================== Write number: 310 Temperature: 1.350000 Total energy: -363.181277 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -363.181277 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -363.529516 (E_RNA) where: Base-Base interactions energy: -242.858 where: short stacking energy: -113.988 Base-Backbone interact. energy: -0.424 local terms energy: -120.246711 where: bonds (distance) C4'-P energy: -26.046 bonds (distance) P-C4' energy: -23.106 flat angles C4'-P-C4' energy: -23.753 flat angles P-C4'-P energy: -16.399 tors. eta vs tors. theta energy: -30.943 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: 6 ===================================== Write number: 311 Temperature: 0.900000 Total energy: -476.787333 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.787333 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.141455 (E_RNA) where: Base-Base interactions energy: -321.884 where: short stacking energy: -156.199 Base-Backbone interact. energy: -0.487 local terms energy: -154.770144 where: bonds (distance) C4'-P energy: -26.721 bonds (distance) P-C4' energy: -27.434 flat angles C4'-P-C4' energy: -31.660 flat angles P-C4'-P energy: -25.317 tors. eta vs tors. theta energy: -43.638 Dist. restrs. and SS energy: 0.354 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 311 Temperature: 0.950000 Total energy: -460.927678 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -460.927678 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -461.282235 (E_RNA) where: Base-Base interactions energy: -304.543 where: short stacking energy: -138.030 Base-Backbone interact. energy: -0.013 local terms energy: -156.725971 where: bonds (distance) C4'-P energy: -28.928 bonds (distance) P-C4' energy: -26.285 flat angles C4'-P-C4' energy: -32.872 flat angles P-C4'-P energy: -23.318 tors. eta vs tors. theta energy: -45.324 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: 7 ===================================== Write number: 311 Temperature: 1.000000 Total energy: -457.665478 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -457.665478 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -457.782004 (E_RNA) where: Base-Base interactions energy: -319.235 where: short stacking energy: -135.975 Base-Backbone interact. energy: -0.019 local terms energy: -138.528068 where: bonds (distance) C4'-P energy: -24.420 bonds (distance) P-C4' energy: -26.157 flat angles C4'-P-C4' energy: -32.236 flat angles P-C4'-P energy: -15.312 tors. eta vs tors. theta energy: -40.404 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: 9 ===================================== Write number: 311 Temperature: 1.050000 Total energy: -439.780207 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -439.780207 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -440.185476 (E_RNA) where: Base-Base interactions energy: -314.837 where: short stacking energy: -135.904 Base-Backbone interact. energy: 0.102 local terms energy: -125.451182 where: bonds (distance) C4'-P energy: -19.442 bonds (distance) P-C4' energy: -20.122 flat angles C4'-P-C4' energy: -29.749 flat angles P-C4'-P energy: -19.051 tors. eta vs tors. theta energy: -37.086 Dist. restrs. and SS energy: 0.405 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 311 Temperature: 1.100000 Total energy: -447.587394 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -447.587394 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -447.758782 (E_RNA) where: Base-Base interactions energy: -308.681 where: short stacking energy: -127.771 Base-Backbone interact. energy: -0.427 local terms energy: -138.650720 where: bonds (distance) C4'-P energy: -21.612 bonds (distance) P-C4' energy: -29.609 flat angles C4'-P-C4' energy: -31.184 flat angles P-C4'-P energy: -17.172 tors. eta vs tors. theta energy: -39.074 Dist. restrs. and SS energy: 0.171 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 311 Temperature: 1.150000 Total energy: -379.317711 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -379.317711 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -379.640485 (E_RNA) where: Base-Base interactions energy: -248.105 where: short stacking energy: -118.403 Base-Backbone interact. energy: -0.705 local terms energy: -130.830581 where: bonds (distance) C4'-P energy: -22.354 bonds (distance) P-C4' energy: -24.258 flat angles C4'-P-C4' energy: -31.754 flat angles P-C4'-P energy: -21.608 tors. eta vs tors. theta energy: -30.856 Dist. restrs. and SS energy: 0.323 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 311 Temperature: 1.200000 Total energy: -369.390562 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -369.390562 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -369.452704 (E_RNA) where: Base-Base interactions energy: -251.899 where: short stacking energy: -105.287 Base-Backbone interact. energy: -0.458 local terms energy: -117.095965 where: bonds (distance) C4'-P energy: -20.458 bonds (distance) P-C4' energy: -23.689 flat angles C4'-P-C4' energy: -30.630 flat angles P-C4'-P energy: -15.915 tors. eta vs tors. theta energy: -26.404 Dist. restrs. and SS energy: 0.062 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 311 Temperature: 1.250000 Total energy: -399.027604 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -399.027604 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -399.845840 (E_RNA) where: Base-Base interactions energy: -268.356 where: short stacking energy: -122.018 Base-Backbone interact. energy: -0.262 local terms energy: -131.227761 where: bonds (distance) C4'-P energy: -24.138 bonds (distance) P-C4' energy: -22.399 flat angles C4'-P-C4' energy: -26.974 flat angles P-C4'-P energy: -18.772 tors. eta vs tors. theta energy: -38.944 Dist. restrs. and SS energy: 0.818 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 311 Temperature: 1.300000 Total energy: -344.471965 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -344.471965 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -344.883187 (E_RNA) where: Base-Base interactions energy: -232.044 where: short stacking energy: -107.330 Base-Backbone interact. energy: -0.129 local terms energy: -112.710334 where: bonds (distance) C4'-P energy: -21.569 bonds (distance) P-C4' energy: -27.449 flat angles C4'-P-C4' energy: -29.196 flat angles P-C4'-P energy: -7.645 tors. eta vs tors. theta energy: -26.852 Dist. restrs. and SS energy: 0.411 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 311 Temperature: 1.350000 Total energy: -374.160612 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -374.160612 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -374.666665 (E_RNA) where: Base-Base interactions energy: -265.515 where: short stacking energy: -115.661 Base-Backbone interact. energy: -0.084 local terms energy: -109.067752 where: bonds (distance) C4'-P energy: -22.725 bonds (distance) P-C4' energy: -17.015 flat angles C4'-P-C4' energy: -19.579 flat angles P-C4'-P energy: -16.455 tors. eta vs tors. theta energy: -33.293 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: 1, replica: 10 ===================================== Write number: 312 Temperature: 0.900000 Total energy: -462.601247 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -462.601247 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -463.051846 (E_RNA) where: Base-Base interactions energy: -308.924 where: short stacking energy: -152.493 Base-Backbone interact. energy: -0.243 local terms energy: -153.885183 where: bonds (distance) C4'-P energy: -29.902 bonds (distance) P-C4' energy: -29.323 flat angles C4'-P-C4' energy: -27.264 flat angles P-C4'-P energy: -20.948 tors. eta vs tors. theta energy: -46.447 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: 2, replica: 6 ===================================== Write number: 312 Temperature: 0.950000 Total energy: -458.508555 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -458.508555 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -458.747589 (E_RNA) where: Base-Base interactions energy: -315.657 where: short stacking energy: -139.403 Base-Backbone interact. energy: -0.531 local terms energy: -142.559243 where: bonds (distance) C4'-P energy: -25.675 bonds (distance) P-C4' energy: -23.861 flat angles C4'-P-C4' energy: -32.122 flat angles P-C4'-P energy: -18.704 tors. eta vs tors. theta energy: -42.197 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: 7 ===================================== Write number: 312 Temperature: 1.000000 Total energy: -454.186921 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -454.186921 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -455.181669 (E_RNA) where: Base-Base interactions energy: -314.454 where: short stacking energy: -137.551 Base-Backbone interact. energy: -0.920 local terms energy: -139.807958 where: bonds (distance) C4'-P energy: -27.141 bonds (distance) P-C4' energy: -26.445 flat angles C4'-P-C4' energy: -27.413 flat angles P-C4'-P energy: -16.278 tors. eta vs tors. theta energy: -42.530 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: 4, replica: 9 ===================================== Write number: 312 Temperature: 1.050000 Total energy: -434.168099 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -434.168099 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -434.240242 (E_RNA) where: Base-Base interactions energy: -300.459 where: short stacking energy: -131.447 Base-Backbone interact. energy: -0.395 local terms energy: -133.386726 where: bonds (distance) C4'-P energy: -25.226 bonds (distance) P-C4' energy: -19.094 flat angles C4'-P-C4' energy: -30.527 flat angles P-C4'-P energy: -20.915 tors. eta vs tors. theta energy: -37.625 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: 312 Temperature: 1.100000 Total energy: -443.844115 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -443.844115 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -443.927814 (E_RNA) where: Base-Base interactions energy: -310.331 where: short stacking energy: -132.824 Base-Backbone interact. energy: -0.624 local terms energy: -132.973000 where: bonds (distance) C4'-P energy: -21.104 bonds (distance) P-C4' energy: -26.119 flat angles C4'-P-C4' energy: -29.209 flat angles P-C4'-P energy: -15.292 tors. eta vs tors. theta energy: -41.250 Dist. restrs. and SS energy: 0.084 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 312 Temperature: 1.150000 Total energy: -381.881458 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -381.881458 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -382.038577 (E_RNA) where: Base-Base interactions energy: -252.463 where: short stacking energy: -112.794 Base-Backbone interact. energy: -0.027 local terms energy: -129.548472 where: bonds (distance) C4'-P energy: -20.685 bonds (distance) P-C4' energy: -29.656 flat angles C4'-P-C4' energy: -29.640 flat angles P-C4'-P energy: -21.137 tors. eta vs tors. theta energy: -28.430 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: 2 ===================================== Write number: 312 Temperature: 1.200000 Total energy: -384.806758 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -384.806758 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -386.982220 (E_RNA) where: Base-Base interactions energy: -262.588 where: short stacking energy: -108.038 Base-Backbone interact. energy: -0.137 local terms energy: -124.257697 where: bonds (distance) C4'-P energy: -28.204 bonds (distance) P-C4' energy: -23.787 flat angles C4'-P-C4' energy: -27.181 flat angles P-C4'-P energy: -16.478 tors. eta vs tors. theta energy: -28.608 Dist. restrs. and SS energy: 2.175 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 312 Temperature: 1.250000 Total energy: -396.881633 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -396.881633 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -397.422018 (E_RNA) where: Base-Base interactions energy: -260.939 where: short stacking energy: -124.352 Base-Backbone interact. energy: -0.032 local terms energy: -136.450360 where: bonds (distance) C4'-P energy: -21.820 bonds (distance) P-C4' energy: -26.610 flat angles C4'-P-C4' energy: -30.326 flat angles P-C4'-P energy: -20.107 tors. eta vs tors. theta energy: -37.588 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: 9, replica: 3 ===================================== Write number: 312 Temperature: 1.300000 Total energy: -347.043635 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -347.043635 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -347.507285 (E_RNA) where: Base-Base interactions energy: -227.383 where: short stacking energy: -101.174 Base-Backbone interact. energy: 0.388 local terms energy: -120.512108 where: bonds (distance) C4'-P energy: -13.780 bonds (distance) P-C4' energy: -33.036 flat angles C4'-P-C4' energy: -24.212 flat angles P-C4'-P energy: -19.452 tors. eta vs tors. theta energy: -30.032 Dist. restrs. and SS energy: 0.464 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 312 Temperature: 1.350000 Total energy: -333.831092 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -333.831092 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -334.757584 (E_RNA) where: Base-Base interactions energy: -229.650 where: short stacking energy: -102.933 Base-Backbone interact. energy: -0.508 local terms energy: -104.598986 where: bonds (distance) C4'-P energy: -25.458 bonds (distance) P-C4' energy: -12.794 flat angles C4'-P-C4' energy: -26.012 flat angles P-C4'-P energy: -11.375 tors. eta vs tors. theta energy: -28.960 Dist. restrs. and SS energy: 0.926 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 313 Temperature: 0.900000 Total energy: -460.684084 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -460.684084 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -460.898525 (E_RNA) where: Base-Base interactions energy: -309.003 where: short stacking energy: -144.019 Base-Backbone interact. energy: -0.281 local terms energy: -151.614635 where: bonds (distance) C4'-P energy: -21.753 bonds (distance) P-C4' energy: -29.032 flat angles C4'-P-C4' energy: -31.432 flat angles P-C4'-P energy: -23.598 tors. eta vs tors. theta energy: -45.799 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: 7 ===================================== Write number: 313 Temperature: 0.950000 Total energy: -471.726538 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -471.726538 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -472.203976 (E_RNA) where: Base-Base interactions energy: -322.394 where: short stacking energy: -138.702 Base-Backbone interact. energy: -1.005 local terms energy: -148.804728 where: bonds (distance) C4'-P energy: -27.216 bonds (distance) P-C4' energy: -28.566 flat angles C4'-P-C4' energy: -30.601 flat angles P-C4'-P energy: -23.779 tors. eta vs tors. theta energy: -38.644 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: 6 ===================================== Write number: 313 Temperature: 1.000000 Total energy: -453.415341 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -453.415341 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -454.186281 (E_RNA) where: Base-Base interactions energy: -308.383 where: short stacking energy: -155.971 Base-Backbone interact. energy: -0.013 local terms energy: -145.790277 where: bonds (distance) C4'-P energy: -22.956 bonds (distance) P-C4' energy: -25.396 flat angles C4'-P-C4' energy: -33.572 flat angles P-C4'-P energy: -17.788 tors. eta vs tors. theta energy: -46.078 Dist. restrs. and SS energy: 0.771 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 313 Temperature: 1.050000 Total energy: -450.904527 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -450.904527 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -451.186967 (E_RNA) where: Base-Base interactions energy: -305.705 where: short stacking energy: -149.917 Base-Backbone interact. energy: -0.893 local terms energy: -144.589111 where: bonds (distance) C4'-P energy: -20.960 bonds (distance) P-C4' energy: -25.246 flat angles C4'-P-C4' energy: -32.076 flat angles P-C4'-P energy: -21.464 tors. eta vs tors. theta energy: -44.843 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: 9 ===================================== Write number: 313 Temperature: 1.100000 Total energy: -406.668159 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -406.668159 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -406.766942 (E_RNA) where: Base-Base interactions energy: -276.617 where: short stacking energy: -127.345 Base-Backbone interact. energy: -0.322 local terms energy: -129.828511 where: bonds (distance) C4'-P energy: -23.768 bonds (distance) P-C4' energy: -22.660 flat angles C4'-P-C4' energy: -30.343 flat angles P-C4'-P energy: -17.714 tors. eta vs tors. theta energy: -35.344 Dist. restrs. and SS energy: 0.099 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 313 Temperature: 1.150000 Total energy: -431.301179 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -431.301179 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -432.164832 (E_RNA) where: Base-Base interactions energy: -292.491 where: short stacking energy: -146.977 Base-Backbone interact. energy: -0.130 local terms energy: -139.543766 where: bonds (distance) C4'-P energy: -22.925 bonds (distance) P-C4' energy: -27.789 flat angles C4'-P-C4' energy: -30.825 flat angles P-C4'-P energy: -13.267 tors. eta vs tors. theta energy: -44.737 Dist. restrs. and SS energy: 0.864 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 313 Temperature: 1.200000 Total energy: -378.857610 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -378.857610 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -379.440365 (E_RNA) where: Base-Base interactions energy: -268.380 where: short stacking energy: -120.017 Base-Backbone interact. energy: -0.026 local terms energy: -111.034595 where: bonds (distance) C4'-P energy: -13.632 bonds (distance) P-C4' energy: -23.257 flat angles C4'-P-C4' energy: -22.537 flat angles P-C4'-P energy: -18.222 tors. eta vs tors. theta energy: -33.387 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: 3 ===================================== Write number: 313 Temperature: 1.250000 Total energy: -358.425366 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -358.425366 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -358.603699 (E_RNA) where: Base-Base interactions energy: -246.333 where: short stacking energy: -111.541 Base-Backbone interact. energy: -0.829 local terms energy: -111.441641 where: bonds (distance) C4'-P energy: -29.163 bonds (distance) P-C4' energy: -24.273 flat angles C4'-P-C4' energy: -16.337 flat angles P-C4'-P energy: -16.104 tors. eta vs tors. theta energy: -25.565 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: 4 ===================================== Write number: 313 Temperature: 1.300000 Total energy: -393.160907 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -393.160907 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -393.405348 (E_RNA) where: Base-Base interactions energy: -270.825 where: short stacking energy: -125.001 Base-Backbone interact. energy: -0.096 local terms energy: -122.484748 where: bonds (distance) C4'-P energy: -27.305 bonds (distance) P-C4' energy: -21.948 flat angles C4'-P-C4' energy: -22.477 flat angles P-C4'-P energy: -11.064 tors. eta vs tors. theta energy: -39.691 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: 8 ===================================== Write number: 313 Temperature: 1.350000 Total energy: -351.327670 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -351.327670 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -351.684054 (E_RNA) where: Base-Base interactions energy: -239.874 where: short stacking energy: -92.977 Base-Backbone interact. energy: -0.691 local terms energy: -111.119088 where: bonds (distance) C4'-P energy: -25.758 bonds (distance) P-C4' energy: -21.561 flat angles C4'-P-C4' energy: -21.001 flat angles P-C4'-P energy: -16.159 tors. eta vs tors. theta energy: -26.640 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: 7 ===================================== Write number: 314 Temperature: 0.900000 Total energy: -476.118565 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.118565 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -476.233076 (E_RNA) where: Base-Base interactions energy: -330.537 where: short stacking energy: -144.996 Base-Backbone interact. energy: -0.872 local terms energy: -144.824397 where: bonds (distance) C4'-P energy: -30.219 bonds (distance) P-C4' energy: -24.848 flat angles C4'-P-C4' energy: -31.458 flat angles P-C4'-P energy: -19.895 tors. eta vs tors. theta energy: -38.405 Dist. restrs. and SS energy: 0.115 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 314 Temperature: 0.950000 Total energy: -455.967847 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -455.967847 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -456.262443 (E_RNA) where: Base-Base interactions energy: -304.391 where: short stacking energy: -151.615 Base-Backbone interact. energy: -0.598 local terms energy: -151.273948 where: bonds (distance) C4'-P energy: -26.462 bonds (distance) P-C4' energy: -24.202 flat angles C4'-P-C4' energy: -29.986 flat angles P-C4'-P energy: -25.189 tors. eta vs tors. theta energy: -45.435 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: 1 ===================================== Write number: 314 Temperature: 1.000000 Total energy: -446.130543 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -446.130543 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -446.411659 (E_RNA) where: Base-Base interactions energy: -297.996 where: short stacking energy: -140.497 Base-Backbone interact. energy: -0.108 local terms energy: -148.308310 where: bonds (distance) C4'-P energy: -27.305 bonds (distance) P-C4' energy: -25.733 flat angles C4'-P-C4' energy: -30.617 flat angles P-C4'-P energy: -22.475 tors. eta vs tors. theta energy: -42.179 Dist. restrs. and SS energy: 0.281 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 314 Temperature: 1.050000 Total energy: -447.099678 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -447.099678 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -447.283604 (E_RNA) where: Base-Base interactions energy: -295.890 where: short stacking energy: -146.155 Base-Backbone interact. energy: -0.313 local terms energy: -151.080909 where: bonds (distance) C4'-P energy: -20.213 bonds (distance) P-C4' energy: -29.248 flat angles C4'-P-C4' energy: -32.529 flat angles P-C4'-P energy: -24.287 tors. eta vs tors. theta energy: -44.803 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: 2 ===================================== Write number: 314 Temperature: 1.100000 Total energy: -448.557872 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -448.557872 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -448.706987 (E_RNA) where: Base-Base interactions energy: -300.932 where: short stacking energy: -145.722 Base-Backbone interact. energy: 0.215 local terms energy: -147.989317 where: bonds (distance) C4'-P energy: -23.677 bonds (distance) P-C4' energy: -27.775 flat angles C4'-P-C4' energy: -29.960 flat angles P-C4'-P energy: -21.584 tors. eta vs tors. theta energy: -44.994 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: 9 ===================================== Write number: 314 Temperature: 1.150000 Total energy: -419.433985 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -419.433985 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -419.694335 (E_RNA) where: Base-Base interactions energy: -291.386 where: short stacking energy: -123.151 Base-Backbone interact. energy: 3.560 local terms energy: -131.868180 where: bonds (distance) C4'-P energy: -23.757 bonds (distance) P-C4' energy: -24.974 flat angles C4'-P-C4' energy: -31.803 flat angles P-C4'-P energy: -14.055 tors. eta vs tors. theta energy: -37.279 Dist. restrs. and SS energy: 0.260 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 314 Temperature: 1.200000 Total energy: -365.989025 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -365.989025 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -366.500831 (E_RNA) where: Base-Base interactions energy: -252.072 where: short stacking energy: -105.805 Base-Backbone interact. energy: -0.467 local terms energy: -113.961705 where: bonds (distance) C4'-P energy: -20.202 bonds (distance) P-C4' energy: -17.745 flat angles C4'-P-C4' energy: -21.923 flat angles P-C4'-P energy: -17.826 tors. eta vs tors. theta energy: -36.264 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: 8, replica: 5 ===================================== Write number: 314 Temperature: 1.250000 Total energy: -369.524931 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -369.524931 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -370.198033 (E_RNA) where: Base-Base interactions energy: -240.453 where: short stacking energy: -113.726 Base-Backbone interact. energy: -0.603 local terms energy: -129.142718 where: bonds (distance) C4'-P energy: -28.245 bonds (distance) P-C4' energy: -23.382 flat angles C4'-P-C4' energy: -27.049 flat angles P-C4'-P energy: -17.022 tors. eta vs tors. theta energy: -33.444 Dist. restrs. and SS energy: 0.673 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 314 Temperature: 1.300000 Total energy: -407.575124 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -407.575124 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -407.724250 (E_RNA) where: Base-Base interactions energy: -276.982 where: short stacking energy: -126.291 Base-Backbone interact. energy: -0.013 local terms energy: -130.730053 where: bonds (distance) C4'-P energy: -21.683 bonds (distance) P-C4' energy: -26.170 flat angles C4'-P-C4' energy: -26.794 flat angles P-C4'-P energy: -16.139 tors. eta vs tors. theta energy: -39.943 Dist. restrs. and SS energy: 0.149 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 314 Temperature: 1.350000 Total energy: -325.991855 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -325.991855 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -326.664357 (E_RNA) where: Base-Base interactions energy: -221.650 where: short stacking energy: -93.859 Base-Backbone interact. energy: 0.268 local terms energy: -105.282185 where: bonds (distance) C4'-P energy: -25.594 bonds (distance) P-C4' energy: -16.036 flat angles C4'-P-C4' energy: -20.419 flat angles P-C4'-P energy: -18.047 tors. eta vs tors. theta energy: -25.186 Dist. restrs. and SS energy: 0.673 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 315 Temperature: 0.900000 Total energy: -479.760599 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -479.760599 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.083214 (E_RNA) where: Base-Base interactions energy: -338.425 where: short stacking energy: -140.921 Base-Backbone interact. energy: -0.107 local terms energy: -141.551225 where: bonds (distance) C4'-P energy: -26.362 bonds (distance) P-C4' energy: -23.089 flat angles C4'-P-C4' energy: -30.337 flat angles P-C4'-P energy: -24.010 tors. eta vs tors. theta energy: -37.753 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: 10 ===================================== Write number: 315 Temperature: 0.950000 Total energy: -460.738085 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -460.738085 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -460.784807 (E_RNA) where: Base-Base interactions energy: -318.395 where: short stacking energy: -147.958 Base-Backbone interact. energy: -0.010 local terms energy: -142.380475 where: bonds (distance) C4'-P energy: -18.445 bonds (distance) P-C4' energy: -26.752 flat angles C4'-P-C4' energy: -32.943 flat angles P-C4'-P energy: -21.330 tors. eta vs tors. theta energy: -42.910 Dist. restrs. and SS energy: 0.047 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 315 Temperature: 1.000000 Total energy: -441.908628 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -441.908628 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -443.334523 (E_RNA) where: Base-Base interactions energy: -312.784 where: short stacking energy: -136.808 Base-Backbone interact. energy: -0.342 local terms energy: -130.207877 where: bonds (distance) C4'-P energy: -22.505 bonds (distance) P-C4' energy: -14.068 flat angles C4'-P-C4' energy: -31.085 flat angles P-C4'-P energy: -23.594 tors. eta vs tors. theta energy: -38.956 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: 4, replica: 2 ===================================== Write number: 315 Temperature: 1.050000 Total energy: -443.683982 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -443.683982 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -443.832623 (E_RNA) where: Base-Base interactions energy: -295.562 where: short stacking energy: -140.870 Base-Backbone interact. energy: -0.299 local terms energy: -147.971540 where: bonds (distance) C4'-P energy: -20.859 bonds (distance) P-C4' energy: -23.098 flat angles C4'-P-C4' energy: -34.308 flat angles P-C4'-P energy: -24.673 tors. eta vs tors. theta energy: -45.034 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: 6 ===================================== Write number: 315 Temperature: 1.100000 Total energy: -440.017075 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -440.017075 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -440.354273 (E_RNA) where: Base-Base interactions energy: -296.702 where: short stacking energy: -150.982 Base-Backbone interact. energy: -0.644 local terms energy: -143.008021 where: bonds (distance) C4'-P energy: -23.061 bonds (distance) P-C4' energy: -23.770 flat angles C4'-P-C4' energy: -32.098 flat angles P-C4'-P energy: -19.995 tors. eta vs tors. theta energy: -44.085 Dist. restrs. and SS energy: 0.337 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 315 Temperature: 1.150000 Total energy: -428.031882 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -428.031882 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -428.202519 (E_RNA) where: Base-Base interactions energy: -297.626 where: short stacking energy: -130.056 Base-Backbone interact. energy: 0.313 local terms energy: -130.889677 where: bonds (distance) C4'-P energy: -25.914 bonds (distance) P-C4' energy: -27.228 flat angles C4'-P-C4' energy: -25.467 flat angles P-C4'-P energy: -17.670 tors. eta vs tors. theta energy: -34.611 Dist. restrs. and SS energy: 0.171 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 315 Temperature: 1.200000 Total energy: -386.775852 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -386.775852 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -388.108544 (E_RNA) where: Base-Base interactions energy: -246.984 where: short stacking energy: -123.643 Base-Backbone interact. energy: -0.002 local terms energy: -141.122026 where: bonds (distance) C4'-P energy: -29.171 bonds (distance) P-C4' energy: -27.073 flat angles C4'-P-C4' energy: -29.361 flat angles P-C4'-P energy: -18.712 tors. eta vs tors. theta energy: -36.806 Dist. restrs. and SS energy: 1.333 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 315 Temperature: 1.250000 Total energy: -360.765774 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -360.765774 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -364.538714 (E_RNA) where: Base-Base interactions energy: -232.824 where: short stacking energy: -108.544 Base-Backbone interact. energy: -0.031 local terms energy: -131.683659 where: bonds (distance) C4'-P energy: -26.731 bonds (distance) P-C4' energy: -21.434 flat angles C4'-P-C4' energy: -31.942 flat angles P-C4'-P energy: -19.524 tors. eta vs tors. theta energy: -32.053 Dist. restrs. and SS energy: 3.773 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 315 Temperature: 1.300000 Total energy: -375.076160 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -375.076160 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -375.414378 (E_RNA) where: Base-Base interactions energy: -245.941 where: short stacking energy: -122.280 Base-Backbone interact. energy: -0.099 local terms energy: -129.373946 where: bonds (distance) C4'-P energy: -24.808 bonds (distance) P-C4' energy: -26.395 flat angles C4'-P-C4' energy: -26.059 flat angles P-C4'-P energy: -14.066 tors. eta vs tors. theta energy: -38.046 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: 315 Temperature: 1.350000 Total energy: -362.492613 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -362.492613 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -364.745501 (E_RNA) where: Base-Base interactions energy: -254.776 where: short stacking energy: -121.234 Base-Backbone interact. energy: 5.865 local terms energy: -115.834530 where: bonds (distance) C4'-P energy: -22.032 bonds (distance) P-C4' energy: -22.332 flat angles C4'-P-C4' energy: -18.950 flat angles P-C4'-P energy: -14.748 tors. eta vs tors. theta energy: -37.771 Dist. restrs. and SS energy: 2.253 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 316 Temperature: 0.900000 Total energy: -478.379967 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -478.379967 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.560148 (E_RNA) where: Base-Base interactions energy: -332.368 where: short stacking energy: -137.727 Base-Backbone interact. energy: -0.561 local terms energy: -145.630645 where: bonds (distance) C4'-P energy: -24.350 bonds (distance) P-C4' energy: -31.359 flat angles C4'-P-C4' energy: -31.365 flat angles P-C4'-P energy: -23.197 tors. eta vs tors. theta energy: -35.360 Dist. restrs. and SS energy: 0.180 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 316 Temperature: 0.950000 Total energy: -472.287297 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -472.287297 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -472.942634 (E_RNA) where: Base-Base interactions energy: -330.172 where: short stacking energy: -132.313 Base-Backbone interact. energy: -0.134 local terms energy: -142.636597 where: bonds (distance) C4'-P energy: -27.214 bonds (distance) P-C4' energy: -26.724 flat angles C4'-P-C4' energy: -25.981 flat angles P-C4'-P energy: -19.884 tors. eta vs tors. theta energy: -42.834 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: 3, replica: 2 ===================================== Write number: 316 Temperature: 1.000000 Total energy: -453.395306 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -453.395306 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -454.913962 (E_RNA) where: Base-Base interactions energy: -314.548 where: short stacking energy: -143.169 Base-Backbone interact. energy: -0.015 local terms energy: -140.350900 where: bonds (distance) C4'-P energy: -25.505 bonds (distance) P-C4' energy: -26.078 flat angles C4'-P-C4' energy: -31.615 flat angles P-C4'-P energy: -18.302 tors. eta vs tors. theta energy: -38.851 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: 4, replica: 1 ===================================== Write number: 316 Temperature: 1.050000 Total energy: -442.934044 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -442.934044 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -443.299334 (E_RNA) where: Base-Base interactions energy: -296.944 where: short stacking energy: -139.765 Base-Backbone interact. energy: -0.002 local terms energy: -146.353801 where: bonds (distance) C4'-P energy: -24.349 bonds (distance) P-C4' energy: -26.825 flat angles C4'-P-C4' energy: -28.174 flat angles P-C4'-P energy: -20.419 tors. eta vs tors. theta energy: -46.586 Dist. restrs. and SS energy: 0.365 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 316 Temperature: 1.100000 Total energy: -439.158070 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -439.158070 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -439.287708 (E_RNA) where: Base-Base interactions energy: -307.172 where: short stacking energy: -139.371 Base-Backbone interact. energy: 0.479 local terms energy: -132.595180 where: bonds (distance) C4'-P energy: -19.855 bonds (distance) P-C4' energy: -29.260 flat angles C4'-P-C4' energy: -29.292 flat angles P-C4'-P energy: -16.858 tors. eta vs tors. theta energy: -37.330 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: 9 ===================================== Write number: 316 Temperature: 1.150000 Total energy: -429.683714 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -429.683714 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -430.482187 (E_RNA) where: Base-Base interactions energy: -300.633 where: short stacking energy: -124.591 Base-Backbone interact. energy: -0.801 local terms energy: -129.048327 where: bonds (distance) C4'-P energy: -19.622 bonds (distance) P-C4' energy: -24.951 flat angles C4'-P-C4' energy: -27.478 flat angles P-C4'-P energy: -19.891 tors. eta vs tors. theta energy: -37.107 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: 7, replica: 4 ===================================== Write number: 316 Temperature: 1.200000 Total energy: -371.969339 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -371.969339 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -372.161605 (E_RNA) where: Base-Base interactions energy: -248.450 where: short stacking energy: -119.919 Base-Backbone interact. energy: -0.567 local terms energy: -123.145119 where: bonds (distance) C4'-P energy: -16.601 bonds (distance) P-C4' energy: -22.871 flat angles C4'-P-C4' energy: -28.245 flat angles P-C4'-P energy: -18.384 tors. eta vs tors. theta energy: -37.045 Dist. restrs. and SS energy: 0.192 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 316 Temperature: 1.250000 Total energy: -377.271607 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -377.271607 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -377.643806 (E_RNA) where: Base-Base interactions energy: -248.797 where: short stacking energy: -117.355 Base-Backbone interact. energy: 2.301 local terms energy: -131.147650 where: bonds (distance) C4'-P energy: -30.558 bonds (distance) P-C4' energy: -17.059 flat angles C4'-P-C4' energy: -28.676 flat angles P-C4'-P energy: -20.416 tors. eta vs tors. theta energy: -34.439 Dist. restrs. and SS energy: 0.372 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 316 Temperature: 1.300000 Total energy: -369.887151 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -369.887151 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -370.401138 (E_RNA) where: Base-Base interactions energy: -253.198 where: short stacking energy: -126.246 Base-Backbone interact. energy: 1.341 local terms energy: -118.544162 where: bonds (distance) C4'-P energy: -22.697 bonds (distance) P-C4' energy: -22.449 flat angles C4'-P-C4' energy: -24.502 flat angles P-C4'-P energy: -12.997 tors. eta vs tors. theta energy: -35.900 Dist. restrs. and SS energy: 0.514 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 316 Temperature: 1.350000 Total energy: -389.262315 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -389.262315 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -389.710868 (E_RNA) where: Base-Base interactions energy: -274.003 where: short stacking energy: -119.105 Base-Backbone interact. energy: -0.152 local terms energy: -115.556571 where: bonds (distance) C4'-P energy: -20.752 bonds (distance) P-C4' energy: -19.696 flat angles C4'-P-C4' energy: -21.536 flat angles P-C4'-P energy: -19.108 tors. eta vs tors. theta energy: -34.464 Dist. restrs. and SS energy: 0.449 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 317 Temperature: 0.900000 Total energy: -478.490271 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -478.490271 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.642061 (E_RNA) where: Base-Base interactions energy: -326.323 where: short stacking energy: -140.383 Base-Backbone interact. energy: -0.560 local terms energy: -151.759114 where: bonds (distance) C4'-P energy: -25.231 bonds (distance) P-C4' energy: -28.379 flat angles C4'-P-C4' energy: -33.894 flat angles P-C4'-P energy: -24.701 tors. eta vs tors. theta energy: -39.554 Dist. restrs. and SS energy: 0.152 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 317 Temperature: 0.950000 Total energy: -459.154304 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -459.154304 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -459.247876 (E_RNA) where: Base-Base interactions energy: -312.447 where: short stacking energy: -141.120 Base-Backbone interact. energy: -0.210 local terms energy: -146.591078 where: bonds (distance) C4'-P energy: -26.316 bonds (distance) P-C4' energy: -26.543 flat angles C4'-P-C4' energy: -29.244 flat angles P-C4'-P energy: -21.425 tors. eta vs tors. theta energy: -43.063 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: 2 ===================================== Write number: 317 Temperature: 1.000000 Total energy: -453.999211 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -453.999211 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -454.041751 (E_RNA) where: Base-Base interactions energy: -306.294 where: short stacking energy: -136.280 Base-Backbone interact. energy: 1.427 local terms energy: -149.174639 where: bonds (distance) C4'-P energy: -28.607 bonds (distance) P-C4' energy: -29.167 flat angles C4'-P-C4' energy: -28.890 flat angles P-C4'-P energy: -21.736 tors. eta vs tors. theta energy: -40.775 Dist. restrs. and SS energy: 0.043 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 317 Temperature: 1.050000 Total energy: -437.887729 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -437.887729 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -438.194100 (E_RNA) where: Base-Base interactions energy: -290.082 where: short stacking energy: -140.013 Base-Backbone interact. energy: -1.076 local terms energy: -147.035658 where: bonds (distance) C4'-P energy: -27.170 bonds (distance) P-C4' energy: -24.451 flat angles C4'-P-C4' energy: -32.690 flat angles P-C4'-P energy: -15.978 tors. eta vs tors. theta energy: -46.748 Dist. restrs. and SS energy: 0.306 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 317 Temperature: 1.100000 Total energy: -442.135589 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -442.135589 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -442.304964 (E_RNA) where: Base-Base interactions energy: -298.120 where: short stacking energy: -135.450 Base-Backbone interact. energy: -0.428 local terms energy: -143.756743 where: bonds (distance) C4'-P energy: -25.561 bonds (distance) P-C4' energy: -28.895 flat angles C4'-P-C4' energy: -27.401 flat angles P-C4'-P energy: -20.605 tors. eta vs tors. theta energy: -41.294 Dist. restrs. and SS energy: 0.169 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 317 Temperature: 1.150000 Total energy: -423.866844 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -423.866844 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -424.261872 (E_RNA) where: Base-Base interactions energy: -296.693 where: short stacking energy: -123.647 Base-Backbone interact. energy: -0.259 local terms energy: -127.310204 where: bonds (distance) C4'-P energy: -22.983 bonds (distance) P-C4' energy: -18.670 flat angles C4'-P-C4' energy: -26.571 flat angles P-C4'-P energy: -22.645 tors. eta vs tors. theta energy: -36.441 Dist. restrs. and SS energy: 0.395 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 317 Temperature: 1.200000 Total energy: -393.202584 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -393.202584 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -393.237392 (E_RNA) where: Base-Base interactions energy: -265.180 where: short stacking energy: -119.216 Base-Backbone interact. energy: 0.692 local terms energy: -128.749528 where: bonds (distance) C4'-P energy: -14.339 bonds (distance) P-C4' energy: -25.376 flat angles C4'-P-C4' energy: -29.473 flat angles P-C4'-P energy: -20.317 tors. eta vs tors. theta energy: -39.245 Dist. restrs. and SS energy: 0.035 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 317 Temperature: 1.250000 Total energy: -384.810268 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -384.810268 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -385.060809 (E_RNA) where: Base-Base interactions energy: -260.131 where: short stacking energy: -117.871 Base-Backbone interact. energy: -0.428 local terms energy: -124.501942 where: bonds (distance) C4'-P energy: -25.085 bonds (distance) P-C4' energy: -21.285 flat angles C4'-P-C4' energy: -25.974 flat angles P-C4'-P energy: -18.800 tors. eta vs tors. theta energy: -33.358 Dist. restrs. and SS energy: 0.251 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 317 Temperature: 1.300000 Total energy: -351.846735 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -351.846735 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -352.301913 (E_RNA) where: Base-Base interactions energy: -236.844 where: short stacking energy: -99.410 Base-Backbone interact. energy: -0.372 local terms energy: -115.085410 where: bonds (distance) C4'-P energy: -18.325 bonds (distance) P-C4' energy: -26.571 flat angles C4'-P-C4' energy: -25.641 flat angles P-C4'-P energy: -16.047 tors. eta vs tors. theta energy: -28.501 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: 10, replica: 5 ===================================== Write number: 317 Temperature: 1.350000 Total energy: -377.653918 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -377.653918 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -377.953434 (E_RNA) where: Base-Base interactions energy: -252.539 where: short stacking energy: -113.703 Base-Backbone interact. energy: -0.632 local terms energy: -124.783246 where: bonds (distance) C4'-P energy: -20.936 bonds (distance) P-C4' energy: -26.188 flat angles C4'-P-C4' energy: -27.705 flat angles P-C4'-P energy: -17.825 tors. eta vs tors. theta energy: -32.129 Dist. restrs. and SS energy: 0.300 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 318 Temperature: 0.900000 Total energy: -474.650025 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -474.650025 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -475.002840 (E_RNA) where: Base-Base interactions energy: -326.789 where: short stacking energy: -130.965 Base-Backbone interact. energy: -0.987 local terms energy: -147.227661 where: bonds (distance) C4'-P energy: -30.262 bonds (distance) P-C4' energy: -29.862 flat angles C4'-P-C4' energy: -30.125 flat angles P-C4'-P energy: -21.763 tors. eta vs tors. theta energy: -35.216 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: 2, replica: 10 ===================================== Write number: 318 Temperature: 0.950000 Total energy: -462.129464 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -462.129464 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -464.063367 (E_RNA) where: Base-Base interactions energy: -308.885 where: short stacking energy: -150.200 Base-Backbone interact. energy: -0.339 local terms energy: -154.839707 where: bonds (distance) C4'-P energy: -29.018 bonds (distance) P-C4' energy: -28.254 flat angles C4'-P-C4' energy: -31.242 flat angles P-C4'-P energy: -22.484 tors. eta vs tors. theta energy: -43.840 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: 3, replica: 6 ===================================== Write number: 318 Temperature: 1.000000 Total energy: -455.397852 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -455.397852 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -455.588312 (E_RNA) where: Base-Base interactions energy: -302.158 where: short stacking energy: -143.639 Base-Backbone interact. energy: -1.131 local terms energy: -152.299247 where: bonds (distance) C4'-P energy: -21.451 bonds (distance) P-C4' energy: -30.458 flat angles C4'-P-C4' energy: -31.507 flat angles P-C4'-P energy: -22.346 tors. eta vs tors. theta energy: -46.536 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: 2 ===================================== Write number: 318 Temperature: 1.050000 Total energy: -451.520370 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -451.520370 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -452.037247 (E_RNA) where: Base-Base interactions energy: -314.854 where: short stacking energy: -135.457 Base-Backbone interact. energy: 0.234 local terms energy: -137.416562 where: bonds (distance) C4'-P energy: -24.362 bonds (distance) P-C4' energy: -19.271 flat angles C4'-P-C4' energy: -25.999 flat angles P-C4'-P energy: -26.849 tors. eta vs tors. theta energy: -40.935 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: 5, replica: 1 ===================================== Write number: 318 Temperature: 1.100000 Total energy: -434.059481 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -434.059481 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -434.074248 (E_RNA) where: Base-Base interactions energy: -299.405 where: short stacking energy: -137.357 Base-Backbone interact. energy: -0.123 local terms energy: -134.546226 where: bonds (distance) C4'-P energy: -24.077 bonds (distance) P-C4' energy: -20.244 flat angles C4'-P-C4' energy: -28.748 flat angles P-C4'-P energy: -19.870 tors. eta vs tors. theta energy: -41.606 Dist. restrs. and SS energy: 0.015 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 318 Temperature: 1.150000 Total energy: -414.523030 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -414.523030 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -414.736158 (E_RNA) where: Base-Base interactions energy: -294.252 where: short stacking energy: -131.385 Base-Backbone interact. energy: -0.649 local terms energy: -119.835479 where: bonds (distance) C4'-P energy: -18.152 bonds (distance) P-C4' energy: -28.745 flat angles C4'-P-C4' energy: -24.161 flat angles P-C4'-P energy: -11.562 tors. eta vs tors. theta energy: -37.216 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: 4 ===================================== Write number: 318 Temperature: 1.200000 Total energy: -380.644771 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -380.644771 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -381.070111 (E_RNA) where: Base-Base interactions energy: -262.398 where: short stacking energy: -129.034 Base-Backbone interact. energy: -0.260 local terms energy: -118.412002 where: bonds (distance) C4'-P energy: -22.871 bonds (distance) P-C4' energy: -18.376 flat angles C4'-P-C4' energy: -23.966 flat angles P-C4'-P energy: -17.396 tors. eta vs tors. theta energy: -35.803 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: 8, replica: 8 ===================================== Write number: 318 Temperature: 1.250000 Total energy: -393.826967 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -393.826967 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -394.191643 (E_RNA) where: Base-Base interactions energy: -284.354 where: short stacking energy: -133.037 Base-Backbone interact. energy: 0.331 local terms energy: -110.168313 where: bonds (distance) C4'-P energy: -15.316 bonds (distance) P-C4' energy: -24.453 flat angles C4'-P-C4' energy: -20.235 flat angles P-C4'-P energy: -13.667 tors. eta vs tors. theta energy: -36.498 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: 5 ===================================== Write number: 318 Temperature: 1.300000 Total energy: -374.736649 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -374.736649 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -375.248102 (E_RNA) where: Base-Base interactions energy: -263.016 where: short stacking energy: -117.419 Base-Backbone interact. energy: 0.821 local terms energy: -113.053126 where: bonds (distance) C4'-P energy: -15.266 bonds (distance) P-C4' energy: -25.439 flat angles C4'-P-C4' energy: -21.330 flat angles P-C4'-P energy: -15.041 tors. eta vs tors. theta energy: -35.978 Dist. restrs. and SS energy: 0.511 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 318 Temperature: 1.350000 Total energy: -356.817762 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -356.817762 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -359.945602 (E_RNA) where: Base-Base interactions energy: -239.216 where: short stacking energy: -97.824 Base-Backbone interact. energy: 2.233 local terms energy: -122.962049 where: bonds (distance) C4'-P energy: -27.918 bonds (distance) P-C4' energy: -27.625 flat angles C4'-P-C4' energy: -17.901 flat angles P-C4'-P energy: -21.814 tors. eta vs tors. theta energy: -27.704 Dist. restrs. and SS energy: 3.128 (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: 7 ===================================== Write number: 319 Temperature: 0.900000 Total energy: -480.951139 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.951139 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.214594 (E_RNA) where: Base-Base interactions energy: -335.835 where: short stacking energy: -147.873 Base-Backbone interact. energy: -1.179 local terms energy: -144.200855 where: bonds (distance) C4'-P energy: -23.285 bonds (distance) P-C4' energy: -27.940 flat angles C4'-P-C4' energy: -29.138 flat angles P-C4'-P energy: -23.168 tors. eta vs tors. theta energy: -40.669 Dist. restrs. and SS energy: 0.263 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 319 Temperature: 0.950000 Total energy: -467.556884 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -467.556884 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -468.072092 (E_RNA) where: Base-Base interactions energy: -309.601 where: short stacking energy: -146.690 Base-Backbone interact. energy: -0.543 local terms energy: -157.928598 where: bonds (distance) C4'-P energy: -28.823 bonds (distance) P-C4' energy: -27.181 flat angles C4'-P-C4' energy: -30.027 flat angles P-C4'-P energy: -24.548 tors. eta vs tors. theta energy: -47.349 Dist. restrs. and SS energy: 0.515 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 319 Temperature: 1.000000 Total energy: -446.048412 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -446.048412 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -446.472086 (E_RNA) where: Base-Base interactions energy: -303.811 where: short stacking energy: -142.929 Base-Backbone interact. energy: -0.760 local terms energy: -141.902013 where: bonds (distance) C4'-P energy: -25.043 bonds (distance) P-C4' energy: -24.008 flat angles C4'-P-C4' energy: -29.477 flat angles P-C4'-P energy: -19.484 tors. eta vs tors. theta energy: -43.891 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: 4, replica: 2 ===================================== Write number: 319 Temperature: 1.050000 Total energy: -440.919327 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -440.919327 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -441.016975 (E_RNA) where: Base-Base interactions energy: -307.134 where: short stacking energy: -122.092 Base-Backbone interact. energy: -0.173 local terms energy: -133.709698 where: bonds (distance) C4'-P energy: -27.533 bonds (distance) P-C4' energy: -25.895 flat angles C4'-P-C4' energy: -30.606 flat angles P-C4'-P energy: -14.787 tors. eta vs tors. theta energy: -34.889 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: 319 Temperature: 1.100000 Total energy: -421.944404 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -421.944404 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -422.292439 (E_RNA) where: Base-Base interactions energy: -281.359 where: short stacking energy: -132.232 Base-Backbone interact. energy: -1.366 local terms energy: -139.567382 where: bonds (distance) C4'-P energy: -21.302 bonds (distance) P-C4' energy: -22.528 flat angles C4'-P-C4' energy: -30.447 flat angles P-C4'-P energy: -20.253 tors. eta vs tors. theta energy: -45.038 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: 6, replica: 4 ===================================== Write number: 319 Temperature: 1.150000 Total energy: -376.888417 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -376.888417 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -377.518218 (E_RNA) where: Base-Base interactions energy: -250.838 where: short stacking energy: -138.718 Base-Backbone interact. energy: 0.092 local terms energy: -126.771796 where: bonds (distance) C4'-P energy: -15.217 bonds (distance) P-C4' energy: -23.376 flat angles C4'-P-C4' energy: -32.493 flat angles P-C4'-P energy: -15.391 tors. eta vs tors. theta energy: -40.295 Dist. restrs. and SS energy: 0.630 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 319 Temperature: 1.200000 Total energy: -411.265305 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -411.265305 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -411.331138 (E_RNA) where: Base-Base interactions energy: -274.962 where: short stacking energy: -122.185 Base-Backbone interact. energy: -0.035 local terms energy: -136.333367 where: bonds (distance) C4'-P energy: -28.165 bonds (distance) P-C4' energy: -25.481 flat angles C4'-P-C4' energy: -26.158 flat angles P-C4'-P energy: -21.435 tors. eta vs tors. theta energy: -35.093 Dist. restrs. and SS energy: 0.066 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 319 Temperature: 1.250000 Total energy: -395.720665 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -395.720665 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -395.841172 (E_RNA) where: Base-Base interactions energy: -274.802 where: short stacking energy: -121.845 Base-Backbone interact. energy: -1.268 local terms energy: -119.771834 where: bonds (distance) C4'-P energy: -27.819 bonds (distance) P-C4' energy: -21.945 flat angles C4'-P-C4' energy: -26.710 flat angles P-C4'-P energy: -12.830 tors. eta vs tors. theta energy: -30.468 Dist. restrs. and SS energy: 0.121 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 319 Temperature: 1.300000 Total energy: -365.004718 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -365.004718 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -365.430932 (E_RNA) where: Base-Base interactions energy: -246.987 where: short stacking energy: -123.843 Base-Backbone interact. energy: -0.184 local terms energy: -118.260218 where: bonds (distance) C4'-P energy: -25.459 bonds (distance) P-C4' energy: -22.080 flat angles C4'-P-C4' energy: -29.341 flat angles P-C4'-P energy: -8.491 tors. eta vs tors. theta energy: -32.889 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: 3 ===================================== Write number: 319 Temperature: 1.350000 Total energy: -367.882775 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -367.882775 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -368.455285 (E_RNA) where: Base-Base interactions energy: -232.896 where: short stacking energy: -106.362 Base-Backbone interact. energy: 0.037 local terms energy: -135.596491 where: bonds (distance) C4'-P energy: -24.965 bonds (distance) P-C4' energy: -22.622 flat angles C4'-P-C4' energy: -27.854 flat angles P-C4'-P energy: -25.849 tors. eta vs tors. theta energy: -34.306 Dist. restrs. and SS energy: 0.573 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 320 Temperature: 0.900000 Total energy: -479.504382 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -479.504382 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.664001 (E_RNA) where: Base-Base interactions energy: -336.481 where: short stacking energy: -142.624 Base-Backbone interact. energy: -0.375 local terms energy: -142.807316 where: bonds (distance) C4'-P energy: -26.697 bonds (distance) P-C4' energy: -24.639 flat angles C4'-P-C4' energy: -32.729 flat angles P-C4'-P energy: -21.326 tors. eta vs tors. theta energy: -37.416 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: 10 ===================================== Write number: 320 Temperature: 0.950000 Total energy: -458.096695 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -458.096695 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -458.213384 (E_RNA) where: Base-Base interactions energy: -312.186 where: short stacking energy: -140.911 Base-Backbone interact. energy: -0.101 local terms energy: -145.926558 where: bonds (distance) C4'-P energy: -30.386 bonds (distance) P-C4' energy: -23.759 flat angles C4'-P-C4' energy: -30.325 flat angles P-C4'-P energy: -17.012 tors. eta vs tors. theta energy: -44.446 Dist. restrs. and SS energy: 0.117 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 320 Temperature: 1.000000 Total energy: -469.564929 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -469.564929 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -469.999715 (E_RNA) where: Base-Base interactions energy: -320.540 where: short stacking energy: -141.546 Base-Backbone interact. energy: -0.182 local terms energy: -149.277676 where: bonds (distance) C4'-P energy: -29.411 bonds (distance) P-C4' energy: -30.598 flat angles C4'-P-C4' energy: -30.305 flat angles P-C4'-P energy: -22.158 tors. eta vs tors. theta energy: -36.806 Dist. restrs. and SS energy: 0.435 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 320 Temperature: 1.050000 Total energy: -438.890627 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -438.890627 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -439.808059 (E_RNA) where: Base-Base interactions energy: -294.010 where: short stacking energy: -132.546 Base-Backbone interact. energy: -0.145 local terms energy: -145.653512 where: bonds (distance) C4'-P energy: -28.601 bonds (distance) P-C4' energy: -26.070 flat angles C4'-P-C4' energy: -33.195 flat angles P-C4'-P energy: -16.401 tors. eta vs tors. theta energy: -41.387 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: 5, replica: 1 ===================================== Write number: 320 Temperature: 1.100000 Total energy: -435.041757 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -435.041757 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -435.238812 (E_RNA) where: Base-Base interactions energy: -295.743 where: short stacking energy: -139.694 Base-Backbone interact. energy: -0.543 local terms energy: -138.952719 where: bonds (distance) C4'-P energy: -26.481 bonds (distance) P-C4' energy: -22.408 flat angles C4'-P-C4' energy: -31.031 flat angles P-C4'-P energy: -16.455 tors. eta vs tors. theta energy: -42.577 Dist. restrs. and SS energy: 0.197 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 320 Temperature: 1.150000 Total energy: -385.577993 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -385.577993 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -385.795828 (E_RNA) where: Base-Base interactions energy: -261.435 where: short stacking energy: -124.679 Base-Backbone interact. energy: 0.262 local terms energy: -124.622814 where: bonds (distance) C4'-P energy: -20.730 bonds (distance) P-C4' energy: -22.852 flat angles C4'-P-C4' energy: -29.640 flat angles P-C4'-P energy: -16.443 tors. eta vs tors. theta energy: -34.959 Dist. restrs. and SS energy: 0.218 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 320 Temperature: 1.200000 Total energy: -406.643298 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -406.643298 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -407.721872 (E_RNA) where: Base-Base interactions energy: -260.805 where: short stacking energy: -122.517 Base-Backbone interact. energy: -0.590 local terms energy: -146.326776 where: bonds (distance) C4'-P energy: -24.713 bonds (distance) P-C4' energy: -31.341 flat angles C4'-P-C4' energy: -31.578 flat angles P-C4'-P energy: -17.116 tors. eta vs tors. theta energy: -41.579 Dist. restrs. and SS energy: 1.079 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 320 Temperature: 1.250000 Total energy: -369.047907 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -369.047907 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -369.877578 (E_RNA) where: Base-Base interactions energy: -249.115 where: short stacking energy: -109.544 Base-Backbone interact. energy: -0.288 local terms energy: -120.474740 where: bonds (distance) C4'-P energy: -28.440 bonds (distance) P-C4' energy: -22.477 flat angles C4'-P-C4' energy: -16.975 flat angles P-C4'-P energy: -20.263 tors. eta vs tors. theta energy: -32.320 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: 9, replica: 5 ===================================== Write number: 320 Temperature: 1.300000 Total energy: -384.203729 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -384.203729 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -384.299612 (E_RNA) where: Base-Base interactions energy: -264.833 where: short stacking energy: -121.980 Base-Backbone interact. energy: -0.270 local terms energy: -119.196409 where: bonds (distance) C4'-P energy: -28.528 bonds (distance) P-C4' energy: -15.616 flat angles C4'-P-C4' energy: -25.015 flat angles P-C4'-P energy: -15.698 tors. eta vs tors. theta energy: -34.339 Dist. restrs. and SS energy: 0.096 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 320 Temperature: 1.350000 Total energy: -350.155102 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -350.155102 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -351.980692 (E_RNA) where: Base-Base interactions energy: -232.239 where: short stacking energy: -111.289 Base-Backbone interact. energy: -0.141 local terms energy: -119.600971 where: bonds (distance) C4'-P energy: -25.002 bonds (distance) P-C4' energy: -21.252 flat angles C4'-P-C4' energy: -26.475 flat angles P-C4'-P energy: -13.864 tors. eta vs tors. theta energy: -33.008 Dist. restrs. and SS energy: 1.826 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 321 Temperature: 0.900000 Total energy: -485.413252 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.413252 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.515354 (E_RNA) where: Base-Base interactions energy: -328.824 where: short stacking energy: -137.339 Base-Backbone interact. energy: -0.197 local terms energy: -156.493997 where: bonds (distance) C4'-P energy: -27.800 bonds (distance) P-C4' energy: -31.296 flat angles C4'-P-C4' energy: -30.939 flat angles P-C4'-P energy: -25.164 tors. eta vs tors. theta energy: -41.294 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: 2 ===================================== Write number: 321 Temperature: 0.950000 Total energy: -462.329544 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -462.329544 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -462.534699 (E_RNA) where: Base-Base interactions energy: -320.026 where: short stacking energy: -134.583 Base-Backbone interact. energy: -1.079 local terms energy: -141.429740 where: bonds (distance) C4'-P energy: -28.008 bonds (distance) P-C4' energy: -30.415 flat angles C4'-P-C4' energy: -25.339 flat angles P-C4'-P energy: -20.484 tors. eta vs tors. theta energy: -37.183 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: 321 Temperature: 1.000000 Total energy: -451.068082 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -451.068082 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -452.506131 (E_RNA) where: Base-Base interactions energy: -304.315 where: short stacking energy: -147.459 Base-Backbone interact. energy: -0.412 local terms energy: -147.778425 where: bonds (distance) C4'-P energy: -24.432 bonds (distance) P-C4' energy: -28.020 flat angles C4'-P-C4' energy: -28.745 flat angles P-C4'-P energy: -20.652 tors. eta vs tors. theta energy: -45.929 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: 4, replica: 1 ===================================== Write number: 321 Temperature: 1.050000 Total energy: -443.730674 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -443.730674 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -443.972938 (E_RNA) where: Base-Base interactions energy: -301.264 where: short stacking energy: -125.975 Base-Backbone interact. energy: -0.014 local terms energy: -142.695145 where: bonds (distance) C4'-P energy: -28.521 bonds (distance) P-C4' energy: -25.535 flat angles C4'-P-C4' energy: -27.039 flat angles P-C4'-P energy: -20.775 tors. eta vs tors. theta energy: -40.825 Dist. restrs. and SS energy: 0.242 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 321 Temperature: 1.100000 Total energy: -440.046217 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -440.046217 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -440.452266 (E_RNA) where: Base-Base interactions energy: -289.282 where: short stacking energy: -137.011 Base-Backbone interact. energy: -0.814 local terms energy: -150.356204 where: bonds (distance) C4'-P energy: -28.811 bonds (distance) P-C4' energy: -28.935 flat angles C4'-P-C4' energy: -34.186 flat angles P-C4'-P energy: -18.100 tors. eta vs tors. theta energy: -40.323 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: 9 ===================================== Write number: 321 Temperature: 1.150000 Total energy: -424.440372 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -424.440372 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -424.561742 (E_RNA) where: Base-Base interactions energy: -291.358 where: short stacking energy: -136.481 Base-Backbone interact. energy: -0.106 local terms energy: -133.096906 where: bonds (distance) C4'-P energy: -18.020 bonds (distance) P-C4' energy: -29.739 flat angles C4'-P-C4' energy: -23.951 flat angles P-C4'-P energy: -18.707 tors. eta vs tors. theta energy: -42.681 Dist. restrs. and SS energy: 0.121 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 321 Temperature: 1.200000 Total energy: -391.695505 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -391.695505 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -391.845547 (E_RNA) where: Base-Base interactions energy: -263.637 where: short stacking energy: -120.514 Base-Backbone interact. energy: -0.418 local terms energy: -127.790570 where: bonds (distance) C4'-P energy: -23.168 bonds (distance) P-C4' energy: -24.209 flat angles C4'-P-C4' energy: -25.752 flat angles P-C4'-P energy: -16.771 tors. eta vs tors. theta energy: -37.892 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: 321 Temperature: 1.250000 Total energy: -351.916958 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -351.916958 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -352.005543 (E_RNA) where: Base-Base interactions energy: -237.591 where: short stacking energy: -98.201 Base-Backbone interact. energy: 0.204 local terms energy: -114.618893 where: bonds (distance) C4'-P energy: -20.844 bonds (distance) P-C4' energy: -24.570 flat angles C4'-P-C4' energy: -29.221 flat angles P-C4'-P energy: -9.313 tors. eta vs tors. theta energy: -30.670 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: 321 Temperature: 1.300000 Total energy: -366.483369 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -366.483369 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -366.730930 (E_RNA) where: Base-Base interactions energy: -232.151 where: short stacking energy: -108.203 Base-Backbone interact. energy: -0.417 local terms energy: -134.162960 where: bonds (distance) C4'-P energy: -21.819 bonds (distance) P-C4' energy: -28.145 flat angles C4'-P-C4' energy: -25.533 flat angles P-C4'-P energy: -20.672 tors. eta vs tors. theta energy: -37.993 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: 10, replica: 3 ===================================== Write number: 321 Temperature: 1.350000 Total energy: -337.020268 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -337.020268 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -337.566876 (E_RNA) where: Base-Base interactions energy: -226.929 where: short stacking energy: -99.711 Base-Backbone interact. energy: -0.300 local terms energy: -110.337528 where: bonds (distance) C4'-P energy: -22.250 bonds (distance) P-C4' energy: -22.590 flat angles C4'-P-C4' energy: -20.062 flat angles P-C4'-P energy: -14.433 tors. eta vs tors. theta energy: -31.002 Dist. restrs. and SS energy: 0.547 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 322 Temperature: 0.900000 Total energy: -481.222232 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.222232 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.281657 (E_RNA) where: Base-Base interactions energy: -337.754 where: short stacking energy: -140.995 Base-Backbone interact. energy: -0.102 local terms energy: -143.425668 where: bonds (distance) C4'-P energy: -22.271 bonds (distance) P-C4' energy: -24.272 flat angles C4'-P-C4' energy: -32.117 flat angles P-C4'-P energy: -21.955 tors. eta vs tors. theta energy: -42.810 Dist. restrs. and SS energy: 0.059 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 322 Temperature: 0.950000 Total energy: -458.385480 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -458.385480 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -458.571138 (E_RNA) where: Base-Base interactions energy: -315.799 where: short stacking energy: -128.668 Base-Backbone interact. energy: -0.740 local terms energy: -142.031489 where: bonds (distance) C4'-P energy: -28.472 bonds (distance) P-C4' energy: -29.923 flat angles C4'-P-C4' energy: -27.893 flat angles P-C4'-P energy: -15.874 tors. eta vs tors. theta energy: -39.870 Dist. restrs. and SS energy: 0.186 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 322 Temperature: 1.000000 Total energy: -468.074128 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -468.074128 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -469.699215 (E_RNA) where: Base-Base interactions energy: -316.734 where: short stacking energy: -145.563 Base-Backbone interact. energy: -0.780 local terms energy: -152.185367 where: bonds (distance) C4'-P energy: -28.512 bonds (distance) P-C4' energy: -27.078 flat angles C4'-P-C4' energy: -31.444 flat angles P-C4'-P energy: -20.529 tors. eta vs tors. theta energy: -44.623 Dist. restrs. and SS energy: 1.625 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 322 Temperature: 1.050000 Total energy: -440.942846 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -440.942846 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -443.123544 (E_RNA) where: Base-Base interactions energy: -306.292 where: short stacking energy: -137.791 Base-Backbone interact. energy: -0.239 local terms energy: -136.592996 where: bonds (distance) C4'-P energy: -23.831 bonds (distance) P-C4' energy: -21.389 flat angles C4'-P-C4' energy: -28.760 flat angles P-C4'-P energy: -18.061 tors. eta vs tors. theta energy: -44.552 Dist. restrs. and SS energy: 2.181 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 322 Temperature: 1.100000 Total energy: -430.896306 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -430.896306 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -431.880732 (E_RNA) where: Base-Base interactions energy: -299.955 where: short stacking energy: -131.083 Base-Backbone interact. energy: -0.246 local terms energy: -131.679867 where: bonds (distance) C4'-P energy: -26.074 bonds (distance) P-C4' energy: -29.281 flat angles C4'-P-C4' energy: -22.172 flat angles P-C4'-P energy: -15.395 tors. eta vs tors. theta energy: -38.758 Dist. restrs. and SS energy: 0.984 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 322 Temperature: 1.150000 Total energy: -421.652310 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -421.652310 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -421.791383 (E_RNA) where: Base-Base interactions energy: -288.891 where: short stacking energy: -139.125 Base-Backbone interact. energy: -0.133 local terms energy: -132.766483 where: bonds (distance) C4'-P energy: -19.425 bonds (distance) P-C4' energy: -28.793 flat angles C4'-P-C4' energy: -27.434 flat angles P-C4'-P energy: -19.500 tors. eta vs tors. theta energy: -37.615 Dist. restrs. and SS energy: 0.139 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 322 Temperature: 1.200000 Total energy: -357.521063 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -357.521063 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -357.782716 (E_RNA) where: Base-Base interactions energy: -229.565 where: short stacking energy: -107.589 Base-Backbone interact. energy: -0.659 local terms energy: -127.558770 where: bonds (distance) C4'-P energy: -25.092 bonds (distance) P-C4' energy: -27.035 flat angles C4'-P-C4' energy: -28.973 flat angles P-C4'-P energy: -17.129 tors. eta vs tors. theta energy: -29.330 Dist. restrs. and SS energy: 0.262 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 322 Temperature: 1.250000 Total energy: -367.774201 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -367.774201 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -369.646846 (E_RNA) where: Base-Base interactions energy: -254.404 where: short stacking energy: -103.284 Base-Backbone interact. energy: -0.456 local terms energy: -114.786208 where: bonds (distance) C4'-P energy: -16.175 bonds (distance) P-C4' energy: -27.949 flat angles C4'-P-C4' energy: -30.093 flat angles P-C4'-P energy: -10.924 tors. eta vs tors. theta energy: -29.646 Dist. restrs. and SS energy: 1.873 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 322 Temperature: 1.300000 Total energy: -363.480721 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -363.480721 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -363.687003 (E_RNA) where: Base-Base interactions energy: -243.665 where: short stacking energy: -116.487 Base-Backbone interact. energy: -0.109 local terms energy: -119.912716 where: bonds (distance) C4'-P energy: -13.412 bonds (distance) P-C4' energy: -18.637 flat angles C4'-P-C4' energy: -27.073 flat angles P-C4'-P energy: -22.611 tors. eta vs tors. theta energy: -38.180 Dist. restrs. and SS energy: 0.206 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 322 Temperature: 1.350000 Total energy: -369.442376 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -369.442376 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -369.993483 (E_RNA) where: Base-Base interactions energy: -247.339 where: short stacking energy: -114.680 Base-Backbone interact. energy: -0.203 local terms energy: -122.451531 where: bonds (distance) C4'-P energy: -24.853 bonds (distance) P-C4' energy: -14.531 flat angles C4'-P-C4' energy: -28.698 flat angles P-C4'-P energy: -21.043 tors. eta vs tors. theta energy: -33.325 Dist. restrs. and SS energy: 0.551 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 323 Temperature: 0.900000 Total energy: -490.186956 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.186956 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.272521 (E_RNA) where: Base-Base interactions energy: -343.786 where: short stacking energy: -144.393 Base-Backbone interact. energy: -0.365 local terms energy: -146.121604 where: bonds (distance) C4'-P energy: -25.621 bonds (distance) P-C4' energy: -30.759 flat angles C4'-P-C4' energy: -30.611 flat angles P-C4'-P energy: -16.481 tors. eta vs tors. theta energy: -42.649 Dist. restrs. and SS energy: 0.086 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 323 Temperature: 0.950000 Total energy: -452.963871 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -452.963871 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -455.122414 (E_RNA) where: Base-Base interactions energy: -310.342 where: short stacking energy: -125.219 Base-Backbone interact. energy: -0.206 local terms energy: -144.574173 where: bonds (distance) C4'-P energy: -31.213 bonds (distance) P-C4' energy: -26.656 flat angles C4'-P-C4' energy: -31.341 flat angles P-C4'-P energy: -18.428 tors. eta vs tors. theta energy: -36.937 Dist. restrs. and SS energy: 2.159 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 323 Temperature: 1.000000 Total energy: -451.762888 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -451.762888 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -451.926268 (E_RNA) where: Base-Base interactions energy: -299.917 where: short stacking energy: -145.845 Base-Backbone interact. energy: -0.329 local terms energy: -151.679590 where: bonds (distance) C4'-P energy: -25.525 bonds (distance) P-C4' energy: -27.235 flat angles C4'-P-C4' energy: -30.288 flat angles P-C4'-P energy: -23.568 tors. eta vs tors. theta energy: -45.064 Dist. restrs. and SS energy: 0.163 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 323 Temperature: 1.050000 Total energy: -453.459138 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -453.459138 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -454.149418 (E_RNA) where: Base-Base interactions energy: -301.172 where: short stacking energy: -142.362 Base-Backbone interact. energy: -0.011 local terms energy: -152.966618 where: bonds (distance) C4'-P energy: -25.249 bonds (distance) P-C4' energy: -27.333 flat angles C4'-P-C4' energy: -30.404 flat angles P-C4'-P energy: -24.716 tors. eta vs tors. theta energy: -45.265 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: 5, replica: 10 ===================================== Write number: 323 Temperature: 1.100000 Total energy: -448.330716 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -448.330716 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -448.332742 (E_RNA) where: Base-Base interactions energy: -306.777 where: short stacking energy: -136.742 Base-Backbone interact. energy: 0.397 local terms energy: -141.953338 where: bonds (distance) C4'-P energy: -25.884 bonds (distance) P-C4' energy: -25.959 flat angles C4'-P-C4' energy: -29.205 flat angles P-C4'-P energy: -19.018 tors. eta vs tors. theta energy: -41.887 Dist. restrs. and SS energy: 0.002 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 323 Temperature: 1.150000 Total energy: -430.756112 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -430.756112 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -432.461944 (E_RNA) where: Base-Base interactions energy: -302.466 where: short stacking energy: -121.025 Base-Backbone interact. energy: -0.036 local terms energy: -129.960327 where: bonds (distance) C4'-P energy: -21.695 bonds (distance) P-C4' energy: -23.327 flat angles C4'-P-C4' energy: -28.548 flat angles P-C4'-P energy: -20.922 tors. eta vs tors. theta energy: -35.468 Dist. restrs. and SS energy: 1.706 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 323 Temperature: 1.200000 Total energy: -379.905081 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -379.905081 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -380.049615 (E_RNA) where: Base-Base interactions energy: -250.235 where: short stacking energy: -114.512 Base-Backbone interact. energy: 0.288 local terms energy: -130.102554 where: bonds (distance) C4'-P energy: -26.123 bonds (distance) P-C4' energy: -24.722 flat angles C4'-P-C4' energy: -28.376 flat angles P-C4'-P energy: -18.280 tors. eta vs tors. theta energy: -32.602 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: 3 ===================================== Write number: 323 Temperature: 1.250000 Total energy: -364.293875 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -364.293875 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -364.977465 (E_RNA) where: Base-Base interactions energy: -241.738 where: short stacking energy: -112.006 Base-Backbone interact. energy: -0.168 local terms energy: -123.071998 where: bonds (distance) C4'-P energy: -17.061 bonds (distance) P-C4' energy: -27.924 flat angles C4'-P-C4' energy: -24.476 flat angles P-C4'-P energy: -20.139 tors. eta vs tors. theta energy: -33.472 Dist. restrs. and SS energy: 0.684 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 323 Temperature: 1.300000 Total energy: -382.467430 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -382.467430 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -382.776326 (E_RNA) where: Base-Base interactions energy: -260.168 where: short stacking energy: -120.578 Base-Backbone interact. energy: -0.106 local terms energy: -122.502895 where: bonds (distance) C4'-P energy: -14.689 bonds (distance) P-C4' energy: -22.571 flat angles C4'-P-C4' energy: -29.003 flat angles P-C4'-P energy: -17.905 tors. eta vs tors. theta energy: -38.335 Dist. restrs. and SS energy: 0.309 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 323 Temperature: 1.350000 Total energy: -345.283602 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -345.283602 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -347.213658 (E_RNA) where: Base-Base interactions energy: -228.244 where: short stacking energy: -107.233 Base-Backbone interact. energy: -0.574 local terms energy: -118.395769 where: bonds (distance) C4'-P energy: -20.448 bonds (distance) P-C4' energy: -26.525 flat angles C4'-P-C4' energy: -21.732 flat angles P-C4'-P energy: -20.060 tors. eta vs tors. theta energy: -29.630 Dist. restrs. and SS energy: 1.930 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 324 Temperature: 0.900000 Total energy: -480.533155 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.533155 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.820163 (E_RNA) where: Base-Base interactions energy: -331.821 where: short stacking energy: -142.731 Base-Backbone interact. energy: -0.126 local terms energy: -148.873089 where: bonds (distance) C4'-P energy: -29.549 bonds (distance) P-C4' energy: -28.415 flat angles C4'-P-C4' energy: -30.679 flat angles P-C4'-P energy: -16.308 tors. eta vs tors. theta energy: -43.922 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: 2 ===================================== Write number: 324 Temperature: 0.950000 Total energy: -458.813825 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -458.813825 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -460.012161 (E_RNA) where: Base-Base interactions energy: -319.247 where: short stacking energy: -133.667 Base-Backbone interact. energy: -0.822 local terms energy: -139.942970 where: bonds (distance) C4'-P energy: -25.109 bonds (distance) P-C4' energy: -22.084 flat angles C4'-P-C4' energy: -28.253 flat angles P-C4'-P energy: -25.390 tors. eta vs tors. theta energy: -39.107 Dist. restrs. and SS energy: 1.198 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 324 Temperature: 1.000000 Total energy: -445.432718 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -445.432718 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -445.587135 (E_RNA) where: Base-Base interactions energy: -305.222 where: short stacking energy: -145.488 Base-Backbone interact. energy: -0.345 local terms energy: -140.019895 where: bonds (distance) C4'-P energy: -24.163 bonds (distance) P-C4' energy: -23.100 flat angles C4'-P-C4' energy: -30.164 flat angles P-C4'-P energy: -19.111 tors. eta vs tors. theta energy: -43.481 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: 9 ===================================== Write number: 324 Temperature: 1.050000 Total energy: -444.402293 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -444.402293 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -444.749798 (E_RNA) where: Base-Base interactions energy: -311.822 where: short stacking energy: -135.851 Base-Backbone interact. energy: -0.149 local terms energy: -132.778463 where: bonds (distance) C4'-P energy: -20.358 bonds (distance) P-C4' energy: -24.271 flat angles C4'-P-C4' energy: -29.655 flat angles P-C4'-P energy: -21.050 tors. eta vs tors. theta energy: -37.444 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: 5, replica: 6 ===================================== Write number: 324 Temperature: 1.100000 Total energy: -442.288614 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -442.288614 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -442.455309 (E_RNA) where: Base-Base interactions energy: -301.364 where: short stacking energy: -133.289 Base-Backbone interact. energy: -0.402 local terms energy: -140.688839 where: bonds (distance) C4'-P energy: -25.780 bonds (distance) P-C4' energy: -22.618 flat angles C4'-P-C4' energy: -27.952 flat angles P-C4'-P energy: -20.675 tors. eta vs tors. theta energy: -43.663 Dist. restrs. and SS energy: 0.167 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 324 Temperature: 1.150000 Total energy: -427.482059 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -427.482059 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -427.747063 (E_RNA) where: Base-Base interactions energy: -286.517 where: short stacking energy: -136.194 Base-Backbone interact. energy: -0.743 local terms energy: -140.486916 where: bonds (distance) C4'-P energy: -24.147 bonds (distance) P-C4' energy: -21.658 flat angles C4'-P-C4' energy: -28.308 flat angles P-C4'-P energy: -20.203 tors. eta vs tors. theta energy: -46.171 Dist. restrs. and SS energy: 0.265 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 324 Temperature: 1.200000 Total energy: -380.207663 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -380.207663 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -381.440552 (E_RNA) where: Base-Base interactions energy: -256.596 where: short stacking energy: -116.490 Base-Backbone interact. energy: 0.137 local terms energy: -124.981349 where: bonds (distance) C4'-P energy: -24.222 bonds (distance) P-C4' energy: -14.104 flat angles C4'-P-C4' energy: -28.645 flat angles P-C4'-P energy: -19.956 tors. eta vs tors. theta energy: -38.054 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: 8, replica: 3 ===================================== Write number: 324 Temperature: 1.250000 Total energy: -374.652557 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -374.652557 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -377.027207 (E_RNA) where: Base-Base interactions energy: -260.327 where: short stacking energy: -122.001 Base-Backbone interact. energy: -0.135 local terms energy: -116.564899 where: bonds (distance) C4'-P energy: -17.143 bonds (distance) P-C4' energy: -25.121 flat angles C4'-P-C4' energy: -22.039 flat angles P-C4'-P energy: -17.696 tors. eta vs tors. theta energy: -34.566 Dist. restrs. and SS energy: 2.375 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 324 Temperature: 1.300000 Total energy: -386.934151 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -386.934151 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -389.325095 (E_RNA) where: Base-Base interactions energy: -277.066 where: short stacking energy: -120.547 Base-Backbone interact. energy: -0.283 local terms energy: -111.976241 where: bonds (distance) C4'-P energy: -14.779 bonds (distance) P-C4' energy: -17.749 flat angles C4'-P-C4' energy: -25.268 flat angles P-C4'-P energy: -15.503 tors. eta vs tors. theta energy: -38.677 Dist. restrs. and SS energy: 2.391 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 324 Temperature: 1.350000 Total energy: -354.169225 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -354.169225 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -354.774351 (E_RNA) where: Base-Base interactions energy: -249.733 where: short stacking energy: -115.468 Base-Backbone interact. energy: 2.429 local terms energy: -107.470063 where: bonds (distance) C4'-P energy: -20.524 bonds (distance) P-C4' energy: -19.218 flat angles C4'-P-C4' energy: -24.223 flat angles P-C4'-P energy: -11.032 tors. eta vs tors. theta energy: -32.474 Dist. restrs. and SS energy: 0.605 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 325 Temperature: 0.900000 Total energy: -482.772933 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -482.772933 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.998896 (E_RNA) where: Base-Base interactions energy: -338.325 where: short stacking energy: -147.417 Base-Backbone interact. energy: -0.124 local terms energy: -144.550317 where: bonds (distance) C4'-P energy: -24.950 bonds (distance) P-C4' energy: -26.956 flat angles C4'-P-C4' energy: -32.504 flat angles P-C4'-P energy: -21.175 tors. eta vs tors. theta energy: -38.965 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: 325 Temperature: 0.950000 Total energy: -463.167596 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -463.167596 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -463.509970 (E_RNA) where: Base-Base interactions energy: -310.744 where: short stacking energy: -137.471 Base-Backbone interact. energy: -0.083 local terms energy: -152.683022 where: bonds (distance) C4'-P energy: -24.769 bonds (distance) P-C4' energy: -31.522 flat angles C4'-P-C4' energy: -30.194 flat angles P-C4'-P energy: -23.665 tors. eta vs tors. theta energy: -42.533 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: 3, replica: 2 ===================================== Write number: 325 Temperature: 1.000000 Total energy: -469.791045 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -469.791045 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -472.773217 (E_RNA) where: Base-Base interactions energy: -317.597 where: short stacking energy: -154.000 Base-Backbone interact. energy: -0.423 local terms energy: -154.753234 where: bonds (distance) C4'-P energy: -31.210 bonds (distance) P-C4' energy: -28.428 flat angles C4'-P-C4' energy: -31.320 flat angles P-C4'-P energy: -19.759 tors. eta vs tors. theta energy: -44.036 Dist. restrs. and SS energy: 2.982 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 325 Temperature: 1.050000 Total energy: -448.470380 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -448.470380 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -448.511105 (E_RNA) where: Base-Base interactions energy: -308.085 where: short stacking energy: -154.776 Base-Backbone interact. energy: -0.047 local terms energy: -140.379710 where: bonds (distance) C4'-P energy: -25.226 bonds (distance) P-C4' energy: -21.758 flat angles C4'-P-C4' energy: -27.235 flat angles P-C4'-P energy: -22.867 tors. eta vs tors. theta energy: -43.293 Dist. restrs. and SS energy: 0.041 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 325 Temperature: 1.100000 Total energy: -429.257453 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -429.257453 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -430.999033 (E_RNA) where: Base-Base interactions energy: -302.290 where: short stacking energy: -139.654 Base-Backbone interact. energy: -0.030 local terms energy: -128.678972 where: bonds (distance) C4'-P energy: -18.346 bonds (distance) P-C4' energy: -22.054 flat angles C4'-P-C4' energy: -29.444 flat angles P-C4'-P energy: -16.973 tors. eta vs tors. theta energy: -41.861 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: 6, replica: 5 ===================================== Write number: 325 Temperature: 1.150000 Total energy: -397.101628 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -397.101628 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -399.898095 (E_RNA) where: Base-Base interactions energy: -276.632 where: short stacking energy: -122.972 Base-Backbone interact. energy: 0.946 local terms energy: -124.211932 where: bonds (distance) C4'-P energy: -21.075 bonds (distance) P-C4' energy: -21.510 flat angles C4'-P-C4' energy: -27.543 flat angles P-C4'-P energy: -18.288 tors. eta vs tors. theta energy: -35.796 Dist. restrs. and SS energy: 2.796 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 325 Temperature: 1.200000 Total energy: -418.334382 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -418.334382 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -420.185616 (E_RNA) where: Base-Base interactions energy: -284.365 where: short stacking energy: -131.466 Base-Backbone interact. energy: -0.541 local terms energy: -135.279544 where: bonds (distance) C4'-P energy: -24.620 bonds (distance) P-C4' energy: -22.515 flat angles C4'-P-C4' energy: -27.145 flat angles P-C4'-P energy: -17.344 tors. eta vs tors. theta energy: -43.655 Dist. restrs. and SS energy: 1.851 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 325 Temperature: 1.250000 Total energy: -380.399478 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -380.399478 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -380.929608 (E_RNA) where: Base-Base interactions energy: -258.288 where: short stacking energy: -113.970 Base-Backbone interact. energy: -0.241 local terms energy: -122.401017 where: bonds (distance) C4'-P energy: -23.860 bonds (distance) P-C4' energy: -25.664 flat angles C4'-P-C4' energy: -27.779 flat angles P-C4'-P energy: -9.643 tors. eta vs tors. theta energy: -35.455 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: 9, replica: 4 ===================================== Write number: 325 Temperature: 1.300000 Total energy: -375.713649 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -375.713649 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -376.702681 (E_RNA) where: Base-Base interactions energy: -267.501 where: short stacking energy: -115.836 Base-Backbone interact. energy: -0.046 local terms energy: -109.155431 where: bonds (distance) C4'-P energy: -10.427 bonds (distance) P-C4' energy: -19.492 flat angles C4'-P-C4' energy: -27.928 flat angles P-C4'-P energy: -14.289 tors. eta vs tors. theta energy: -37.018 Dist. restrs. and SS energy: 0.989 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 325 Temperature: 1.350000 Total energy: -350.112749 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -350.112749 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -350.684080 (E_RNA) where: Base-Base interactions energy: -249.648 where: short stacking energy: -114.639 Base-Backbone interact. energy: 0.265 local terms energy: -101.300584 where: bonds (distance) C4'-P energy: -17.096 bonds (distance) P-C4' energy: -13.272 flat angles C4'-P-C4' energy: -28.792 flat angles P-C4'-P energy: -13.006 tors. eta vs tors. theta energy: -29.135 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: 7 ===================================== Write number: 326 Temperature: 0.900000 Total energy: -483.351291 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.351291 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.586160 (E_RNA) where: Base-Base interactions energy: -343.131 where: short stacking energy: -150.824 Base-Backbone interact. energy: -1.155 local terms energy: -139.299834 where: bonds (distance) C4'-P energy: -25.021 bonds (distance) P-C4' energy: -25.476 flat angles C4'-P-C4' energy: -30.442 flat angles P-C4'-P energy: -16.322 tors. eta vs tors. theta energy: -42.038 Dist. restrs. and SS energy: 0.235 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 326 Temperature: 0.950000 Total energy: -459.372701 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -459.372701 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -459.674376 (E_RNA) where: Base-Base interactions energy: -310.898 where: short stacking energy: -156.819 Base-Backbone interact. energy: -0.818 local terms energy: -147.958022 where: bonds (distance) C4'-P energy: -24.678 bonds (distance) P-C4' energy: -27.069 flat angles C4'-P-C4' energy: -29.850 flat angles P-C4'-P energy: -22.478 tors. eta vs tors. theta energy: -43.883 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: 2 ===================================== Write number: 326 Temperature: 1.000000 Total energy: -458.967683 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -458.967683 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -460.978865 (E_RNA) where: Base-Base interactions energy: -320.398 where: short stacking energy: -145.203 Base-Backbone interact. energy: -0.252 local terms energy: -140.328565 where: bonds (distance) C4'-P energy: -24.094 bonds (distance) P-C4' energy: -26.005 flat angles C4'-P-C4' energy: -31.743 flat angles P-C4'-P energy: -17.602 tors. eta vs tors. theta energy: -40.885 Dist. restrs. and SS energy: 2.011 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 326 Temperature: 1.050000 Total energy: -447.832621 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -447.832621 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -448.540325 (E_RNA) where: Base-Base interactions energy: -303.876 where: short stacking energy: -137.318 Base-Backbone interact. energy: -0.840 local terms energy: -143.824207 where: bonds (distance) C4'-P energy: -23.833 bonds (distance) P-C4' energy: -28.102 flat angles C4'-P-C4' energy: -32.115 flat angles P-C4'-P energy: -21.185 tors. eta vs tors. theta energy: -38.590 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: 5, replica: 9 ===================================== Write number: 326 Temperature: 1.100000 Total energy: -441.668183 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -441.668183 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -443.795180 (E_RNA) where: Base-Base interactions energy: -305.781 where: short stacking energy: -125.275 Base-Backbone interact. energy: -0.714 local terms energy: -137.300230 where: bonds (distance) C4'-P energy: -25.447 bonds (distance) P-C4' energy: -27.354 flat angles C4'-P-C4' energy: -26.531 flat angles P-C4'-P energy: -21.979 tors. eta vs tors. theta energy: -35.990 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: 6, replica: 5 ===================================== Write number: 326 Temperature: 1.150000 Total energy: -421.335326 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -421.335326 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -421.504100 (E_RNA) where: Base-Base interactions energy: -285.120 where: short stacking energy: -132.440 Base-Backbone interact. energy: -1.199 local terms energy: -135.184207 where: bonds (distance) C4'-P energy: -19.433 bonds (distance) P-C4' energy: -25.592 flat angles C4'-P-C4' energy: -25.887 flat angles P-C4'-P energy: -21.499 tors. eta vs tors. theta energy: -42.773 Dist. restrs. and SS energy: 0.169 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 326 Temperature: 1.200000 Total energy: -423.346299 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -423.346299 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -423.754387 (E_RNA) where: Base-Base interactions energy: -291.670 where: short stacking energy: -138.052 Base-Backbone interact. energy: -0.004 local terms energy: -132.080065 where: bonds (distance) C4'-P energy: -24.349 bonds (distance) P-C4' energy: -23.633 flat angles C4'-P-C4' energy: -30.273 flat angles P-C4'-P energy: -19.456 tors. eta vs tors. theta energy: -34.370 Dist. restrs. and SS energy: 0.408 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 326 Temperature: 1.250000 Total energy: -418.369586 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -418.369586 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -419.347276 (E_RNA) where: Base-Base interactions energy: -285.493 where: short stacking energy: -125.886 Base-Backbone interact. energy: -0.098 local terms energy: -133.756201 where: bonds (distance) C4'-P energy: -23.757 bonds (distance) P-C4' energy: -21.829 flat angles C4'-P-C4' energy: -29.271 flat angles P-C4'-P energy: -17.878 tors. eta vs tors. theta energy: -41.021 Dist. restrs. and SS energy: 0.978 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 326 Temperature: 1.300000 Total energy: -372.858888 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -372.858888 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -373.029947 (E_RNA) where: Base-Base interactions energy: -239.393 where: short stacking energy: -129.568 Base-Backbone interact. energy: 0.403 local terms energy: -134.040000 where: bonds (distance) C4'-P energy: -23.468 bonds (distance) P-C4' energy: -23.909 flat angles C4'-P-C4' energy: -27.942 flat angles P-C4'-P energy: -22.155 tors. eta vs tors. theta energy: -36.565 Dist. restrs. and SS energy: 0.171 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 326 Temperature: 1.350000 Total energy: -350.420641 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -350.420641 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -350.831198 (E_RNA) where: Base-Base interactions energy: -237.527 where: short stacking energy: -107.357 Base-Backbone interact. energy: -0.134 local terms energy: -113.170134 where: bonds (distance) C4'-P energy: -24.993 bonds (distance) P-C4' energy: -16.659 flat angles C4'-P-C4' energy: -29.529 flat angles P-C4'-P energy: -10.934 tors. eta vs tors. theta energy: -31.055 Dist. restrs. and SS energy: 0.411 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 327 Temperature: 0.900000 Total energy: -472.842195 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -472.842195 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -472.873694 (E_RNA) where: Base-Base interactions energy: -329.209 where: short stacking energy: -136.155 Base-Backbone interact. energy: -0.326 local terms energy: -143.338163 where: bonds (distance) C4'-P energy: -28.574 bonds (distance) P-C4' energy: -25.802 flat angles C4'-P-C4' energy: -29.538 flat angles P-C4'-P energy: -22.122 tors. eta vs tors. theta energy: -37.302 Dist. restrs. and SS energy: 0.031 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 327 Temperature: 0.950000 Total energy: -462.719134 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -462.719134 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -462.809608 (E_RNA) where: Base-Base interactions energy: -310.816 where: short stacking energy: -142.008 Base-Backbone interact. energy: -0.795 local terms energy: -151.198464 where: bonds (distance) C4'-P energy: -22.541 bonds (distance) P-C4' energy: -33.081 flat angles C4'-P-C4' energy: -29.589 flat angles P-C4'-P energy: -21.199 tors. eta vs tors. theta energy: -44.789 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: 2 ===================================== Write number: 327 Temperature: 1.000000 Total energy: -458.890004 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -458.890004 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -459.494174 (E_RNA) where: Base-Base interactions energy: -312.842 where: short stacking energy: -149.285 Base-Backbone interact. energy: -0.014 local terms energy: -146.637850 where: bonds (distance) C4'-P energy: -25.585 bonds (distance) P-C4' energy: -22.183 flat angles C4'-P-C4' energy: -30.260 flat angles P-C4'-P energy: -23.206 tors. eta vs tors. theta energy: -45.404 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: 4, replica: 6 ===================================== Write number: 327 Temperature: 1.050000 Total energy: -440.806930 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -440.806930 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -440.971773 (E_RNA) where: Base-Base interactions energy: -308.308 where: short stacking energy: -138.151 Base-Backbone interact. energy: -0.582 local terms energy: -132.081374 where: bonds (distance) C4'-P energy: -27.350 bonds (distance) P-C4' energy: -19.917 flat angles C4'-P-C4' energy: -24.348 flat angles P-C4'-P energy: -20.099 tors. eta vs tors. theta energy: -40.368 Dist. restrs. and SS energy: 0.165 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 327 Temperature: 1.100000 Total energy: -429.020214 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -429.020214 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -429.032368 (E_RNA) where: Base-Base interactions energy: -289.204 where: short stacking energy: -132.559 Base-Backbone interact. energy: -0.183 local terms energy: -139.645393 where: bonds (distance) C4'-P energy: -23.861 bonds (distance) P-C4' energy: -30.769 flat angles C4'-P-C4' energy: -26.756 flat angles P-C4'-P energy: -16.172 tors. eta vs tors. theta energy: -42.088 Dist. restrs. and SS energy: 0.012 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 327 Temperature: 1.150000 Total energy: -434.650686 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -434.650686 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -434.871376 (E_RNA) where: Base-Base interactions energy: -305.166 where: short stacking energy: -139.065 Base-Backbone interact. energy: -0.067 local terms energy: -129.638810 where: bonds (distance) C4'-P energy: -18.751 bonds (distance) P-C4' energy: -25.774 flat angles C4'-P-C4' energy: -24.533 flat angles P-C4'-P energy: -16.544 tors. eta vs tors. theta energy: -44.037 Dist. restrs. and SS energy: 0.221 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 327 Temperature: 1.200000 Total energy: -409.266668 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -409.266668 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -410.307606 (E_RNA) where: Base-Base interactions energy: -281.755 where: short stacking energy: -122.941 Base-Backbone interact. energy: -0.458 local terms energy: -128.094577 where: bonds (distance) C4'-P energy: -19.014 bonds (distance) P-C4' energy: -27.377 flat angles C4'-P-C4' energy: -28.040 flat angles P-C4'-P energy: -14.681 tors. eta vs tors. theta energy: -38.983 Dist. restrs. and SS energy: 1.041 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 327 Temperature: 1.250000 Total energy: -372.972380 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -372.972380 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -373.294307 (E_RNA) where: Base-Base interactions energy: -246.978 where: short stacking energy: -117.220 Base-Backbone interact. energy: -0.003 local terms energy: -126.312889 where: bonds (distance) C4'-P energy: -18.710 bonds (distance) P-C4' energy: -23.649 flat angles C4'-P-C4' energy: -29.780 flat angles P-C4'-P energy: -24.316 tors. eta vs tors. theta energy: -29.857 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: 327 Temperature: 1.300000 Total energy: -371.547232 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -371.547232 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -374.497095 (E_RNA) where: Base-Base interactions energy: -259.947 where: short stacking energy: -113.609 Base-Backbone interact. energy: -0.434 local terms energy: -114.116610 where: bonds (distance) C4'-P energy: -26.023 bonds (distance) P-C4' energy: -14.731 flat angles C4'-P-C4' energy: -21.748 flat angles P-C4'-P energy: -16.999 tors. eta vs tors. theta energy: -34.616 Dist. restrs. and SS energy: 2.950 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 327 Temperature: 1.350000 Total energy: -363.259126 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -363.259126 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -364.818185 (E_RNA) where: Base-Base interactions energy: -256.351 where: short stacking energy: -134.703 Base-Backbone interact. energy: -0.179 local terms energy: -108.288822 where: bonds (distance) C4'-P energy: -12.335 bonds (distance) P-C4' energy: -19.166 flat angles C4'-P-C4' energy: -25.277 flat angles P-C4'-P energy: -13.316 tors. eta vs tors. theta energy: -38.195 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: 1, replica: 1 ===================================== Write number: 328 Temperature: 0.900000 Total energy: -464.914578 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -464.914578 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -465.223364 (E_RNA) where: Base-Base interactions energy: -316.699 where: short stacking energy: -149.569 Base-Backbone interact. energy: -0.481 local terms energy: -148.042553 where: bonds (distance) C4'-P energy: -22.251 bonds (distance) P-C4' energy: -26.797 flat angles C4'-P-C4' energy: -31.163 flat angles P-C4'-P energy: -22.781 tors. eta vs tors. theta energy: -45.052 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: 7 ===================================== Write number: 328 Temperature: 0.950000 Total energy: -468.148868 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -468.148868 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -468.282540 (E_RNA) where: Base-Base interactions energy: -326.287 where: short stacking energy: -139.630 Base-Backbone interact. energy: -0.370 local terms energy: -141.625338 where: bonds (distance) C4'-P energy: -25.223 bonds (distance) P-C4' energy: -26.536 flat angles C4'-P-C4' energy: -29.814 flat angles P-C4'-P energy: -20.103 tors. eta vs tors. theta energy: -39.950 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: 6 ===================================== Write number: 328 Temperature: 1.000000 Total energy: -453.436845 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -453.436845 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -453.898468 (E_RNA) where: Base-Base interactions energy: -310.655 where: short stacking energy: -130.105 Base-Backbone interact. energy: -1.071 local terms energy: -142.173124 where: bonds (distance) C4'-P energy: -28.201 bonds (distance) P-C4' energy: -24.046 flat angles C4'-P-C4' energy: -29.986 flat angles P-C4'-P energy: -20.371 tors. eta vs tors. theta energy: -39.569 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: 2 ===================================== Write number: 328 Temperature: 1.050000 Total energy: -440.014004 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -440.014004 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -442.387955 (E_RNA) where: Base-Base interactions energy: -297.473 where: short stacking energy: -139.445 Base-Backbone interact. energy: -0.455 local terms energy: -144.460684 where: bonds (distance) C4'-P energy: -29.764 bonds (distance) P-C4' energy: -24.090 flat angles C4'-P-C4' energy: -25.436 flat angles P-C4'-P energy: -19.190 tors. eta vs tors. theta energy: -45.980 Dist. restrs. and SS energy: 2.374 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 328 Temperature: 1.100000 Total energy: -440.071400 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -440.071400 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -440.235462 (E_RNA) where: Base-Base interactions energy: -301.748 where: short stacking energy: -130.488 Base-Backbone interact. energy: -0.421 local terms energy: -138.065873 where: bonds (distance) C4'-P energy: -30.279 bonds (distance) P-C4' energy: -20.992 flat angles C4'-P-C4' energy: -24.962 flat angles P-C4'-P energy: -20.429 tors. eta vs tors. theta energy: -41.405 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: 9 ===================================== Write number: 328 Temperature: 1.150000 Total energy: -442.598189 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -442.598189 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -442.687397 (E_RNA) where: Base-Base interactions energy: -299.713 where: short stacking energy: -140.354 Base-Backbone interact. energy: -0.044 local terms energy: -142.929882 where: bonds (distance) C4'-P energy: -29.718 bonds (distance) P-C4' energy: -24.455 flat angles C4'-P-C4' energy: -29.757 flat angles P-C4'-P energy: -17.813 tors. eta vs tors. theta energy: -41.186 Dist. restrs. and SS energy: 0.089 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 328 Temperature: 1.200000 Total energy: -398.138009 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -398.138009 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -398.409352 (E_RNA) where: Base-Base interactions energy: -281.072 where: short stacking energy: -116.156 Base-Backbone interact. energy: -0.254 local terms energy: -117.082996 where: bonds (distance) C4'-P energy: -22.551 bonds (distance) P-C4' energy: -25.361 flat angles C4'-P-C4' energy: -18.272 flat angles P-C4'-P energy: -13.147 tors. eta vs tors. theta energy: -37.752 Dist. restrs. and SS energy: 0.271 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 328 Temperature: 1.250000 Total energy: -371.878453 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -371.878453 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -374.136186 (E_RNA) where: Base-Base interactions energy: -246.397 where: short stacking energy: -110.754 Base-Backbone interact. energy: -0.119 local terms energy: -127.619679 where: bonds (distance) C4'-P energy: -20.371 bonds (distance) P-C4' energy: -20.801 flat angles C4'-P-C4' energy: -30.864 flat angles P-C4'-P energy: -18.858 tors. eta vs tors. theta energy: -36.726 Dist. restrs. and SS energy: 2.258 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 328 Temperature: 1.300000 Total energy: -349.450851 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -349.450851 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -351.234981 (E_RNA) where: Base-Base interactions energy: -232.323 where: short stacking energy: -102.281 Base-Backbone interact. energy: -0.033 local terms energy: -118.879067 where: bonds (distance) C4'-P energy: -27.855 bonds (distance) P-C4' energy: -23.002 flat angles C4'-P-C4' energy: -25.933 flat angles P-C4'-P energy: -13.129 tors. eta vs tors. theta energy: -28.960 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: 10, replica: 3 ===================================== Write number: 328 Temperature: 1.350000 Total energy: -371.474658 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -371.474658 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -371.635931 (E_RNA) where: Base-Base interactions energy: -250.668 where: short stacking energy: -117.601 Base-Backbone interact. energy: -0.470 local terms energy: -120.497678 where: bonds (distance) C4'-P energy: -18.828 bonds (distance) P-C4' energy: -26.639 flat angles C4'-P-C4' energy: -24.247 flat angles P-C4'-P energy: -17.512 tors. eta vs tors. theta energy: -33.272 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: 1 ===================================== Write number: 329 Temperature: 0.900000 Total energy: -468.739972 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -468.739972 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -469.480943 (E_RNA) where: Base-Base interactions energy: -312.978 where: short stacking energy: -152.486 Base-Backbone interact. energy: 0.640 local terms energy: -157.142981 where: bonds (distance) C4'-P energy: -30.228 bonds (distance) P-C4' energy: -25.754 flat angles C4'-P-C4' energy: -32.531 flat angles P-C4'-P energy: -21.189 tors. eta vs tors. theta energy: -47.441 Dist. restrs. and SS energy: 0.741 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 329 Temperature: 0.950000 Total energy: -470.640002 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -470.640002 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -470.670577 (E_RNA) where: Base-Base interactions energy: -331.381 where: short stacking energy: -136.369 Base-Backbone interact. energy: -0.375 local terms energy: -138.914484 where: bonds (distance) C4'-P energy: -27.913 bonds (distance) P-C4' energy: -26.001 flat angles C4'-P-C4' energy: -30.149 flat angles P-C4'-P energy: -18.781 tors. eta vs tors. theta energy: -36.071 Dist. restrs. and SS energy: 0.031 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 329 Temperature: 1.000000 Total energy: -456.013389 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -456.013389 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -456.845886 (E_RNA) where: Base-Base interactions energy: -317.753 where: short stacking energy: -142.275 Base-Backbone interact. energy: -0.076 local terms energy: -139.016927 where: bonds (distance) C4'-P energy: -21.953 bonds (distance) P-C4' energy: -24.358 flat angles C4'-P-C4' energy: -27.598 flat angles P-C4'-P energy: -20.135 tors. eta vs tors. theta energy: -44.973 Dist. restrs. and SS energy: 0.832 (S_DIST_RNA) chem. 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: -445.990485 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -445.990485 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -446.314677 (E_RNA) where: Base-Base interactions energy: -306.726 where: short stacking energy: -139.211 Base-Backbone interact. energy: -0.085 local terms energy: -139.503014 where: bonds (distance) C4'-P energy: -21.986 bonds (distance) P-C4' energy: -23.415 flat angles C4'-P-C4' energy: -30.145 flat angles P-C4'-P energy: -21.075 tors. eta vs tors. theta energy: -42.882 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: 2 ===================================== Write number: 329 Temperature: 1.100000 Total energy: -427.469832 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -427.469832 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -430.109784 (E_RNA) where: Base-Base interactions energy: -289.752 where: short stacking energy: -120.769 Base-Backbone interact. energy: -0.560 local terms energy: -139.798684 where: bonds (distance) C4'-P energy: -24.784 bonds (distance) P-C4' energy: -28.368 flat angles C4'-P-C4' energy: -29.281 flat angles P-C4'-P energy: -24.192 tors. eta vs tors. theta energy: -33.173 Dist. restrs. and SS energy: 2.640 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 329 Temperature: 1.150000 Total energy: -430.139642 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -430.139642 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -432.450605 (E_RNA) where: Base-Base interactions energy: -290.729 where: short stacking energy: -143.903 Base-Backbone interact. energy: -0.706 local terms energy: -141.015128 where: bonds (distance) C4'-P energy: -27.257 bonds (distance) P-C4' energy: -22.186 flat angles C4'-P-C4' energy: -28.219 flat angles P-C4'-P energy: -17.122 tors. eta vs tors. theta energy: -46.231 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: 7, replica: 9 ===================================== Write number: 329 Temperature: 1.200000 Total energy: -404.070509 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -404.070509 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -404.285066 (E_RNA) where: Base-Base interactions energy: -275.057 where: short stacking energy: -118.415 Base-Backbone interact. energy: 0.424 local terms energy: -129.651851 where: bonds (distance) C4'-P energy: -22.264 bonds (distance) P-C4' energy: -26.655 flat angles C4'-P-C4' energy: -26.623 flat angles P-C4'-P energy: -17.013 tors. eta vs tors. theta energy: -37.097 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: 5 ===================================== Write number: 329 Temperature: 1.250000 Total energy: -373.221610 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -373.221610 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -373.626920 (E_RNA) where: Base-Base interactions energy: -255.759 where: short stacking energy: -108.041 Base-Backbone interact. energy: 0.202 local terms energy: -118.070799 where: bonds (distance) C4'-P energy: -22.092 bonds (distance) P-C4' energy: -25.149 flat angles C4'-P-C4' energy: -22.256 flat angles P-C4'-P energy: -14.897 tors. eta vs tors. theta energy: -33.677 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: 8 ===================================== Write number: 329 Temperature: 1.300000 Total energy: -371.124553 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -371.124553 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -373.650591 (E_RNA) where: Base-Base interactions energy: -237.927 where: short stacking energy: -107.368 Base-Backbone interact. energy: -0.348 local terms energy: -135.374791 where: bonds (distance) C4'-P energy: -31.532 bonds (distance) P-C4' energy: -27.327 flat angles C4'-P-C4' energy: -26.843 flat angles P-C4'-P energy: -17.732 tors. eta vs tors. theta energy: -31.941 Dist. restrs. and SS energy: 2.526 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 329 Temperature: 1.350000 Total energy: -347.248930 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -347.248930 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -347.402723 (E_RNA) where: Base-Base interactions energy: -245.355 where: short stacking energy: -107.051 Base-Backbone interact. energy: 0.410 local terms energy: -102.457483 where: bonds (distance) C4'-P energy: -14.267 bonds (distance) P-C4' energy: -23.776 flat angles C4'-P-C4' energy: -22.997 flat angles P-C4'-P energy: -13.682 tors. eta vs tors. theta energy: -27.735 Dist. restrs. and SS energy: 0.154 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 330 Temperature: 0.900000 Total energy: -473.840656 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -473.840656 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -475.511584 (E_RNA) where: Base-Base interactions energy: -324.776 where: short stacking energy: -152.698 Base-Backbone interact. energy: -0.023 local terms energy: -150.712522 where: bonds (distance) C4'-P energy: -24.909 bonds (distance) P-C4' energy: -27.270 flat angles C4'-P-C4' energy: -30.816 flat angles P-C4'-P energy: -23.473 tors. eta vs tors. theta energy: -44.245 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: 2, replica: 7 ===================================== Write number: 330 Temperature: 0.950000 Total energy: -462.924964 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -462.924964 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -463.371281 (E_RNA) where: Base-Base interactions energy: -337.013 where: short stacking energy: -141.595 Base-Backbone interact. energy: -0.741 local terms energy: -125.617416 where: bonds (distance) C4'-P energy: -23.940 bonds (distance) P-C4' energy: -25.837 flat angles C4'-P-C4' energy: -28.137 flat angles P-C4'-P energy: -13.553 tors. eta vs tors. theta energy: -34.149 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: 3, replica: 6 ===================================== Write number: 330 Temperature: 1.000000 Total energy: -463.705961 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -463.705961 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -464.433333 (E_RNA) where: Base-Base interactions energy: -310.993 where: short stacking energy: -153.391 Base-Backbone interact. energy: -0.016 local terms energy: -153.424957 where: bonds (distance) C4'-P energy: -22.394 bonds (distance) P-C4' energy: -29.843 flat angles C4'-P-C4' energy: -32.391 flat angles P-C4'-P energy: -23.444 tors. eta vs tors. theta energy: -45.353 Dist. restrs. and SS energy: 0.727 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 330 Temperature: 1.050000 Total energy: -443.428365 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -443.428365 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -443.643781 (E_RNA) where: Base-Base interactions energy: -301.343 where: short stacking energy: -141.254 Base-Backbone interact. energy: -0.130 local terms energy: -142.170037 where: bonds (distance) C4'-P energy: -19.737 bonds (distance) P-C4' energy: -25.074 flat angles C4'-P-C4' energy: -31.385 flat angles P-C4'-P energy: -19.327 tors. eta vs tors. theta energy: -46.648 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: 2 ===================================== Write number: 330 Temperature: 1.100000 Total energy: -437.607388 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -437.607388 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -437.700999 (E_RNA) where: Base-Base interactions energy: -290.193 where: short stacking energy: -134.244 Base-Backbone interact. energy: -0.002 local terms energy: -147.506519 where: bonds (distance) C4'-P energy: -18.467 bonds (distance) P-C4' energy: -27.030 flat angles C4'-P-C4' energy: -33.095 flat angles P-C4'-P energy: -24.907 tors. eta vs tors. theta energy: -44.007 Dist. restrs. and SS energy: 0.094 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 330 Temperature: 1.150000 Total energy: -423.997573 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -423.997573 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -424.346406 (E_RNA) where: Base-Base interactions energy: -290.706 where: short stacking energy: -131.539 Base-Backbone interact. energy: -0.227 local terms energy: -133.413608 where: bonds (distance) C4'-P energy: -22.479 bonds (distance) P-C4' energy: -25.886 flat angles C4'-P-C4' energy: -28.126 flat angles P-C4'-P energy: -18.675 tors. eta vs tors. theta energy: -38.248 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: 7, replica: 5 ===================================== Write number: 330 Temperature: 1.200000 Total energy: -412.845523 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -412.845523 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -412.908435 (E_RNA) where: Base-Base interactions energy: -285.309 where: short stacking energy: -129.505 Base-Backbone interact. energy: -0.466 local terms energy: -127.133351 where: bonds (distance) C4'-P energy: -21.639 bonds (distance) P-C4' energy: -31.541 flat angles C4'-P-C4' energy: -20.937 flat angles P-C4'-P energy: -16.309 tors. eta vs tors. theta energy: -36.707 Dist. restrs. and SS energy: 0.063 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 330 Temperature: 1.250000 Total energy: -389.700628 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -389.700628 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -390.181303 (E_RNA) where: Base-Base interactions energy: -278.186 where: short stacking energy: -122.091 Base-Backbone interact. energy: -0.257 local terms energy: -111.738399 where: bonds (distance) C4'-P energy: -11.341 bonds (distance) P-C4' energy: -19.362 flat angles C4'-P-C4' energy: -29.436 flat angles P-C4'-P energy: -18.616 tors. eta vs tors. theta energy: -32.983 Dist. restrs. and SS energy: 0.481 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 330 Temperature: 1.300000 Total energy: -358.302386 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -358.302386 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -358.456758 (E_RNA) where: Base-Base interactions energy: -233.490 where: short stacking energy: -109.921 Base-Backbone interact. energy: -0.188 local terms energy: -124.779225 where: bonds (distance) C4'-P energy: -27.471 bonds (distance) P-C4' energy: -19.442 flat angles C4'-P-C4' energy: -24.800 flat angles P-C4'-P energy: -18.148 tors. eta vs tors. theta energy: -34.918 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: 3 ===================================== Write number: 330 Temperature: 1.350000 Total energy: -340.165219 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -340.165219 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -340.340733 (E_RNA) where: Base-Base interactions energy: -229.370 where: short stacking energy: -104.001 Base-Backbone interact. energy: -0.911 local terms energy: -110.060173 where: bonds (distance) C4'-P energy: -22.001 bonds (distance) P-C4' energy: -11.289 flat angles C4'-P-C4' energy: -29.442 flat angles P-C4'-P energy: -16.800 tors. eta vs tors. theta energy: -30.530 Dist. restrs. and SS energy: 0.176 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 331 Temperature: 0.900000 Total energy: -474.744492 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -474.744492 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.265405 (E_RNA) where: Base-Base interactions energy: -325.158 where: short stacking energy: -149.395 Base-Backbone interact. energy: -0.241 local terms energy: -151.866593 where: bonds (distance) C4'-P energy: -29.437 bonds (distance) P-C4' energy: -26.762 flat angles C4'-P-C4' energy: -29.780 flat angles P-C4'-P energy: -20.679 tors. eta vs tors. theta energy: -45.208 Dist. restrs. and SS energy: 2.521 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 331 Temperature: 0.950000 Total energy: -457.937642 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -457.937642 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -458.085749 (E_RNA) where: Base-Base interactions energy: -310.667 where: short stacking energy: -149.843 Base-Backbone interact. energy: -0.058 local terms energy: -147.360459 where: bonds (distance) C4'-P energy: -26.395 bonds (distance) P-C4' energy: -28.615 flat angles C4'-P-C4' energy: -28.372 flat angles P-C4'-P energy: -20.997 tors. eta vs tors. theta energy: -42.980 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: 7 ===================================== Write number: 331 Temperature: 1.000000 Total energy: -455.519523 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -455.519523 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -455.698487 (E_RNA) where: Base-Base interactions energy: -315.421 where: short stacking energy: -138.004 Base-Backbone interact. energy: 0.179 local terms energy: -140.456536 where: bonds (distance) C4'-P energy: -25.361 bonds (distance) P-C4' energy: -29.607 flat angles C4'-P-C4' energy: -29.272 flat angles P-C4'-P energy: -19.294 tors. eta vs tors. theta energy: -36.923 Dist. restrs. and SS energy: 0.179 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 331 Temperature: 1.050000 Total energy: -443.450928 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -443.450928 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -445.104673 (E_RNA) where: Base-Base interactions energy: -295.750 where: short stacking energy: -140.188 Base-Backbone interact. energy: -0.178 local terms energy: -149.176400 where: bonds (distance) C4'-P energy: -29.310 bonds (distance) P-C4' energy: -27.484 flat angles C4'-P-C4' energy: -27.130 flat angles P-C4'-P energy: -20.267 tors. eta vs tors. theta energy: -44.986 Dist. restrs. and SS energy: 1.654 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 331 Temperature: 1.100000 Total energy: -440.388925 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -440.388925 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -440.977849 (E_RNA) where: Base-Base interactions energy: -299.451 where: short stacking energy: -128.186 Base-Backbone interact. energy: -0.385 local terms energy: -141.142004 where: bonds (distance) C4'-P energy: -22.893 bonds (distance) P-C4' energy: -28.159 flat angles C4'-P-C4' energy: -30.232 flat angles P-C4'-P energy: -19.655 tors. eta vs tors. theta energy: -40.203 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: 5 ===================================== Write number: 331 Temperature: 1.150000 Total energy: -421.261496 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -421.261496 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -421.863502 (E_RNA) where: Base-Base interactions energy: -286.578 where: short stacking energy: -124.461 Base-Backbone interact. energy: -0.289 local terms energy: -134.996036 where: bonds (distance) C4'-P energy: -20.454 bonds (distance) P-C4' energy: -26.544 flat angles C4'-P-C4' energy: -28.193 flat angles P-C4'-P energy: -22.763 tors. eta vs tors. theta energy: -37.043 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: 7, replica: 4 ===================================== Write number: 331 Temperature: 1.200000 Total energy: -424.806479 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -424.806479 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -425.375718 (E_RNA) where: Base-Base interactions energy: -279.030 where: short stacking energy: -120.946 Base-Backbone interact. energy: -0.334 local terms energy: -146.011798 where: bonds (distance) C4'-P energy: -25.368 bonds (distance) P-C4' energy: -29.331 flat angles C4'-P-C4' energy: -30.551 flat angles P-C4'-P energy: -23.653 tors. eta vs tors. theta energy: -37.108 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: 8, replica: 9 ===================================== Write number: 331 Temperature: 1.250000 Total energy: -386.927328 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -386.927328 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -387.201806 (E_RNA) where: Base-Base interactions energy: -270.553 where: short stacking energy: -129.071 Base-Backbone interact. energy: -0.063 local terms energy: -116.585514 where: bonds (distance) C4'-P energy: -18.554 bonds (distance) P-C4' energy: -16.932 flat angles C4'-P-C4' energy: -29.139 flat angles P-C4'-P energy: -16.209 tors. eta vs tors. theta energy: -35.752 Dist. restrs. and SS energy: 0.274 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 331 Temperature: 1.300000 Total energy: -355.985580 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -355.985580 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -358.596408 (E_RNA) where: Base-Base interactions energy: -241.283 where: short stacking energy: -117.410 Base-Backbone interact. energy: -0.452 local terms energy: -116.861496 where: bonds (distance) C4'-P energy: -10.410 bonds (distance) P-C4' energy: -26.806 flat angles C4'-P-C4' energy: -30.067 flat angles P-C4'-P energy: -12.539 tors. eta vs tors. theta energy: -37.039 Dist. restrs. and SS energy: 2.611 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 331 Temperature: 1.350000 Total energy: -343.307758 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -343.307758 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -343.604161 (E_RNA) where: Base-Base interactions energy: -245.785 where: short stacking energy: -124.189 Base-Backbone interact. energy: 1.333 local terms energy: -99.151967 where: bonds (distance) C4'-P energy: -17.562 bonds (distance) P-C4' energy: -14.200 flat angles C4'-P-C4' energy: -19.643 flat angles P-C4'-P energy: -11.640 tors. eta vs tors. theta energy: -36.106 Dist. restrs. and SS energy: 0.296 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 332 Temperature: 0.900000 Total energy: -465.518414 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -465.518414 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -465.635100 (E_RNA) where: Base-Base interactions energy: -311.158 where: short stacking energy: -145.411 Base-Backbone interact. energy: -0.139 local terms energy: -154.337902 where: bonds (distance) C4'-P energy: -22.671 bonds (distance) P-C4' energy: -29.652 flat angles C4'-P-C4' energy: -31.067 flat angles P-C4'-P energy: -24.256 tors. eta vs tors. theta energy: -46.692 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: 1 ===================================== Write number: 332 Temperature: 0.950000 Total energy: -469.005439 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -469.005439 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -470.224917 (E_RNA) where: Base-Base interactions energy: -328.018 where: short stacking energy: -145.536 Base-Backbone interact. energy: -1.518 local terms energy: -140.688968 where: bonds (distance) C4'-P energy: -28.569 bonds (distance) P-C4' energy: -20.564 flat angles C4'-P-C4' energy: -29.901 flat angles P-C4'-P energy: -20.029 tors. eta vs tors. theta energy: -41.625 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: 3, replica: 2 ===================================== Write number: 332 Temperature: 1.000000 Total energy: -457.084006 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -457.084006 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -458.064699 (E_RNA) where: Base-Base interactions energy: -302.870 where: short stacking energy: -144.511 Base-Backbone interact. energy: -0.389 local terms energy: -154.805863 where: bonds (distance) C4'-P energy: -25.067 bonds (distance) P-C4' energy: -30.989 flat angles C4'-P-C4' energy: -28.406 flat angles P-C4'-P energy: -24.223 tors. eta vs tors. theta energy: -46.121 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: 4, replica: 7 ===================================== Write number: 332 Temperature: 1.050000 Total energy: -456.892330 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -456.892330 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -456.973172 (E_RNA) where: Base-Base interactions energy: -328.333 where: short stacking energy: -133.119 Base-Backbone interact. energy: -0.148 local terms energy: -128.492975 where: bonds (distance) C4'-P energy: -21.028 bonds (distance) P-C4' energy: -22.712 flat angles C4'-P-C4' energy: -31.291 flat angles P-C4'-P energy: -15.986 tors. eta vs tors. theta energy: -37.476 Dist. restrs. and SS energy: 0.081 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 332 Temperature: 1.100000 Total energy: -426.547010 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -426.547010 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -426.830508 (E_RNA) where: Base-Base interactions energy: -280.679 where: short stacking energy: -130.858 Base-Backbone interact. energy: -0.537 local terms energy: -145.613790 where: bonds (distance) C4'-P energy: -26.461 bonds (distance) P-C4' energy: -27.527 flat angles C4'-P-C4' energy: -29.159 flat angles P-C4'-P energy: -19.608 tors. eta vs tors. theta energy: -42.859 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: 10 ===================================== Write number: 332 Temperature: 1.150000 Total energy: -415.512855 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -415.512855 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -415.950025 (E_RNA) where: Base-Base interactions energy: -290.902 where: short stacking energy: -134.807 Base-Backbone interact. energy: -0.056 local terms energy: -124.991708 where: bonds (distance) C4'-P energy: -20.277 bonds (distance) P-C4' energy: -17.244 flat angles C4'-P-C4' energy: -28.622 flat angles P-C4'-P energy: -19.106 tors. eta vs tors. theta energy: -39.743 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: 7, replica: 9 ===================================== Write number: 332 Temperature: 1.200000 Total energy: -395.429241 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -395.429241 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -395.634842 (E_RNA) where: Base-Base interactions energy: -277.037 where: short stacking energy: -131.169 Base-Backbone interact. energy: -0.192 local terms energy: -118.405351 where: bonds (distance) C4'-P energy: -20.341 bonds (distance) P-C4' energy: -22.090 flat angles C4'-P-C4' energy: -23.871 flat angles P-C4'-P energy: -15.288 tors. eta vs tors. theta energy: -36.816 Dist. restrs. and SS energy: 0.206 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 332 Temperature: 1.250000 Total energy: -392.380916 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -392.380916 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -394.230142 (E_RNA) where: Base-Base interactions energy: -262.454 where: short stacking energy: -125.941 Base-Backbone interact. energy: -0.085 local terms energy: -131.690780 where: bonds (distance) C4'-P energy: -27.047 bonds (distance) P-C4' energy: -18.993 flat angles C4'-P-C4' energy: -27.512 flat angles P-C4'-P energy: -19.064 tors. eta vs tors. theta energy: -39.075 Dist. restrs. and SS energy: 1.849 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 332 Temperature: 1.300000 Total energy: -369.013762 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -369.013762 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -369.588069 (E_RNA) where: Base-Base interactions energy: -256.060 where: short stacking energy: -108.942 Base-Backbone interact. energy: 1.110 local terms energy: -114.638134 where: bonds (distance) C4'-P energy: -27.314 bonds (distance) P-C4' energy: -11.979 flat angles C4'-P-C4' energy: -24.942 flat angles P-C4'-P energy: -15.881 tors. eta vs tors. theta energy: -34.521 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: 3 ===================================== Write number: 332 Temperature: 1.350000 Total energy: -336.037756 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -336.037756 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -336.353881 (E_RNA) where: Base-Base interactions energy: -221.514 where: short stacking energy: -98.973 Base-Backbone interact. energy: -0.618 local terms energy: -114.221094 where: bonds (distance) C4'-P energy: -21.033 bonds (distance) P-C4' energy: -25.133 flat angles C4'-P-C4' energy: -23.655 flat angles P-C4'-P energy: -16.255 tors. eta vs tors. theta energy: -28.145 Dist. restrs. and SS energy: 0.316 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 333 Temperature: 0.900000 Total energy: -476.884702 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.884702 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.067905 (E_RNA) where: Base-Base interactions energy: -316.603 where: short stacking energy: -154.283 Base-Backbone interact. energy: 0.202 local terms energy: -160.666896 where: bonds (distance) C4'-P energy: -24.833 bonds (distance) P-C4' energy: -29.562 flat angles C4'-P-C4' energy: -32.823 flat angles P-C4'-P energy: -27.265 tors. eta vs tors. theta energy: -46.184 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: 2, replica: 1 ===================================== Write number: 333 Temperature: 0.950000 Total energy: -458.244529 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -458.244529 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -458.402446 (E_RNA) where: Base-Base interactions energy: -308.465 where: short stacking energy: -147.034 Base-Backbone interact. energy: -0.019 local terms energy: -149.918286 where: bonds (distance) C4'-P energy: -24.905 bonds (distance) P-C4' energy: -29.383 flat angles C4'-P-C4' energy: -25.281 flat angles P-C4'-P energy: -24.379 tors. eta vs tors. theta energy: -45.970 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: 2 ===================================== Write number: 333 Temperature: 1.000000 Total energy: -459.775696 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -459.775696 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -461.711942 (E_RNA) where: Base-Base interactions energy: -316.823 where: short stacking energy: -148.951 Base-Backbone interact. energy: -0.238 local terms energy: -144.651432 where: bonds (distance) C4'-P energy: -19.974 bonds (distance) P-C4' energy: -23.688 flat angles C4'-P-C4' energy: -32.138 flat angles P-C4'-P energy: -23.758 tors. eta vs tors. theta energy: -45.093 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: 4, replica: 5 ===================================== Write number: 333 Temperature: 1.050000 Total energy: -450.689994 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -450.689994 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -450.850818 (E_RNA) where: Base-Base interactions energy: -301.729 where: short stacking energy: -142.823 Base-Backbone interact. energy: -0.001 local terms energy: -149.120865 where: bonds (distance) C4'-P energy: -21.712 bonds (distance) P-C4' energy: -28.937 flat angles C4'-P-C4' energy: -32.484 flat angles P-C4'-P energy: -22.024 tors. eta vs tors. theta energy: -43.963 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: 333 Temperature: 1.100000 Total energy: -440.031774 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -440.031774 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -440.346847 (E_RNA) where: Base-Base interactions energy: -304.065 where: short stacking energy: -128.035 Base-Backbone interact. energy: -0.348 local terms energy: -135.934102 where: bonds (distance) C4'-P energy: -22.090 bonds (distance) P-C4' energy: -28.528 flat angles C4'-P-C4' energy: -30.294 flat angles P-C4'-P energy: -17.919 tors. eta vs tors. theta energy: -37.103 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: 333 Temperature: 1.150000 Total energy: -420.036333 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -420.036333 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -420.462526 (E_RNA) where: Base-Base interactions energy: -298.564 where: short stacking energy: -121.897 Base-Backbone interact. energy: 0.009 local terms energy: -121.907474 where: bonds (distance) C4'-P energy: -20.096 bonds (distance) P-C4' energy: -19.559 flat angles C4'-P-C4' energy: -27.945 flat angles P-C4'-P energy: -18.352 tors. eta vs tors. theta energy: -35.955 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: 9 ===================================== Write number: 333 Temperature: 1.200000 Total energy: -376.924283 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -376.924283 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -377.220624 (E_RNA) where: Base-Base interactions energy: -263.517 where: short stacking energy: -112.716 Base-Backbone interact. energy: -1.278 local terms energy: -112.425052 where: bonds (distance) C4'-P energy: -22.933 bonds (distance) P-C4' energy: -15.847 flat angles C4'-P-C4' energy: -29.878 flat angles P-C4'-P energy: -11.261 tors. eta vs tors. theta energy: -32.507 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: 8 ===================================== Write number: 333 Temperature: 1.250000 Total energy: -374.395670 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -374.395670 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -376.173893 (E_RNA) where: Base-Base interactions energy: -253.109 where: short stacking energy: -113.042 Base-Backbone interact. energy: -0.819 local terms energy: -122.245334 where: bonds (distance) C4'-P energy: -25.198 bonds (distance) P-C4' energy: -25.306 flat angles C4'-P-C4' energy: -30.662 flat angles P-C4'-P energy: -8.296 tors. eta vs tors. theta energy: -32.784 Dist. restrs. and SS energy: 1.778 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 333 Temperature: 1.300000 Total energy: -387.527685 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -387.527685 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -387.782949 (E_RNA) where: Base-Base interactions energy: -261.477 where: short stacking energy: -114.151 Base-Backbone interact. energy: -0.657 local terms energy: -125.648978 where: bonds (distance) C4'-P energy: -21.113 bonds (distance) P-C4' energy: -22.014 flat angles C4'-P-C4' energy: -26.060 flat angles P-C4'-P energy: -19.303 tors. eta vs tors. theta energy: -37.160 Dist. restrs. and SS energy: 0.255 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 333 Temperature: 1.350000 Total energy: -337.623743 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -337.623743 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -337.906900 (E_RNA) where: Base-Base interactions energy: -218.758 where: short stacking energy: -101.217 Base-Backbone interact. energy: -0.092 local terms energy: -119.056968 where: bonds (distance) C4'-P energy: -22.622 bonds (distance) P-C4' energy: -27.510 flat angles C4'-P-C4' energy: -20.965 flat angles P-C4'-P energy: -19.732 tors. eta vs tors. theta energy: -28.228 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: 1 ===================================== Write number: 334 Temperature: 0.900000 Total energy: -469.945159 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -469.945159 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -469.994860 (E_RNA) where: Base-Base interactions energy: -314.954 where: short stacking energy: -155.577 Base-Backbone interact. energy: -0.476 local terms energy: -154.564547 where: bonds (distance) C4'-P energy: -26.431 bonds (distance) P-C4' energy: -26.423 flat angles C4'-P-C4' energy: -33.749 flat angles P-C4'-P energy: -23.063 tors. eta vs tors. theta energy: -44.898 Dist. restrs. and SS energy: 0.050 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 334 Temperature: 0.950000 Total energy: -465.422135 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -465.422135 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -465.581921 (E_RNA) where: Base-Base interactions energy: -306.625 where: short stacking energy: -148.011 Base-Backbone interact. energy: -0.241 local terms energy: -158.716241 where: bonds (distance) C4'-P energy: -29.086 bonds (distance) P-C4' energy: -27.704 flat angles C4'-P-C4' energy: -30.709 flat angles P-C4'-P energy: -25.825 tors. eta vs tors. theta energy: -45.393 Dist. restrs. and SS energy: 0.160 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 334 Temperature: 1.000000 Total energy: -452.850987 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -452.850987 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -453.040183 (E_RNA) where: Base-Base interactions energy: -311.454 where: short stacking energy: -147.371 Base-Backbone interact. energy: -0.045 local terms energy: -141.540865 where: bonds (distance) C4'-P energy: -31.636 bonds (distance) P-C4' energy: -24.665 flat angles C4'-P-C4' energy: -28.428 flat angles P-C4'-P energy: -15.599 tors. eta vs tors. theta energy: -41.213 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: 2 ===================================== Write number: 334 Temperature: 1.050000 Total energy: -437.623779 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -437.623779 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -439.654637 (E_RNA) where: Base-Base interactions energy: -291.166 where: short stacking energy: -127.560 Base-Backbone interact. energy: -0.665 local terms energy: -147.823948 where: bonds (distance) C4'-P energy: -27.923 bonds (distance) P-C4' energy: -25.340 flat angles C4'-P-C4' energy: -29.530 flat angles P-C4'-P energy: -22.753 tors. eta vs tors. theta energy: -42.278 Dist. restrs. and SS energy: 2.031 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 334 Temperature: 1.100000 Total energy: -431.599220 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -431.599220 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -431.689795 (E_RNA) where: Base-Base interactions energy: -299.667 where: short stacking energy: -132.574 Base-Backbone interact. energy: -0.089 local terms energy: -131.933350 where: bonds (distance) C4'-P energy: -22.386 bonds (distance) P-C4' energy: -29.330 flat angles C4'-P-C4' energy: -26.671 flat angles P-C4'-P energy: -16.585 tors. eta vs tors. theta energy: -36.962 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: 7 ===================================== Write number: 334 Temperature: 1.150000 Total energy: -421.069008 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -421.069008 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -421.458500 (E_RNA) where: Base-Base interactions energy: -299.177 where: short stacking energy: -130.202 Base-Backbone interact. energy: -0.208 local terms energy: -122.074435 where: bonds (distance) C4'-P energy: -19.573 bonds (distance) P-C4' energy: -21.699 flat angles C4'-P-C4' energy: -29.272 flat angles P-C4'-P energy: -16.728 tors. eta vs tors. theta energy: -34.803 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: 7, replica: 9 ===================================== Write number: 334 Temperature: 1.200000 Total energy: -376.399050 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -376.399050 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -376.691350 (E_RNA) where: Base-Base interactions energy: -270.201 where: short stacking energy: -120.685 Base-Backbone interact. energy: 8.498 local terms energy: -114.988338 where: bonds (distance) C4'-P energy: -19.877 bonds (distance) P-C4' energy: -27.382 flat angles C4'-P-C4' energy: -23.691 flat angles P-C4'-P energy: -16.166 tors. eta vs tors. theta energy: -27.873 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: 8 ===================================== Write number: 334 Temperature: 1.250000 Total energy: -395.405782 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -395.405782 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -395.626190 (E_RNA) where: Base-Base interactions energy: -265.697 where: short stacking energy: -112.559 Base-Backbone interact. energy: -0.569 local terms energy: -129.359996 where: bonds (distance) C4'-P energy: -24.121 bonds (distance) P-C4' energy: -20.934 flat angles C4'-P-C4' energy: -29.231 flat angles P-C4'-P energy: -18.083 tors. eta vs tors. theta energy: -36.991 Dist. restrs. and SS energy: 0.220 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 334 Temperature: 1.300000 Total energy: -374.762846 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -374.762846 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -375.136720 (E_RNA) where: Base-Base interactions energy: -253.796 where: short stacking energy: -107.192 Base-Backbone interact. energy: -1.263 local terms energy: -120.078417 where: bonds (distance) C4'-P energy: -17.296 bonds (distance) P-C4' energy: -27.548 flat angles C4'-P-C4' energy: -29.525 flat angles P-C4'-P energy: -12.853 tors. eta vs tors. theta energy: -32.856 Dist. restrs. and SS energy: 0.374 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 334 Temperature: 1.350000 Total energy: -334.780994 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -334.780994 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -335.193922 (E_RNA) where: Base-Base interactions energy: -230.425 where: short stacking energy: -100.540 Base-Backbone interact. energy: -0.191 local terms energy: -104.577476 where: bonds (distance) C4'-P energy: -26.619 bonds (distance) P-C4' energy: -15.359 flat angles C4'-P-C4' energy: -27.438 flat angles P-C4'-P energy: -13.039 tors. eta vs tors. theta energy: -22.123 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: 1 ===================================== Write number: 335 Temperature: 0.900000 Total energy: -473.353802 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -473.353802 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -473.386563 (E_RNA) where: Base-Base interactions energy: -320.369 where: short stacking energy: -147.457 Base-Backbone interact. energy: -0.938 local terms energy: -152.079304 where: bonds (distance) C4'-P energy: -26.822 bonds (distance) P-C4' energy: -28.021 flat angles C4'-P-C4' energy: -31.362 flat angles P-C4'-P energy: -19.708 tors. eta vs tors. theta energy: -46.167 Dist. restrs. and SS energy: 0.033 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 335 Temperature: 0.950000 Total energy: -460.082139 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -460.082139 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -460.379416 (E_RNA) where: Base-Base interactions energy: -319.549 where: short stacking energy: -140.960 Base-Backbone interact. energy: -0.747 local terms energy: -140.083848 where: bonds (distance) C4'-P energy: -29.394 bonds (distance) P-C4' energy: -26.423 flat angles C4'-P-C4' energy: -28.659 flat angles P-C4'-P energy: -17.135 tors. eta vs tors. theta energy: -38.473 Dist. restrs. and SS energy: 0.297 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 335 Temperature: 1.000000 Total energy: -448.717370 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -448.717370 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -448.750064 (E_RNA) where: Base-Base interactions energy: -302.142 where: short stacking energy: -146.186 Base-Backbone interact. energy: -0.183 local terms energy: -146.425635 where: bonds (distance) C4'-P energy: -22.782 bonds (distance) P-C4' energy: -27.651 flat angles C4'-P-C4' energy: -32.232 flat angles P-C4'-P energy: -19.770 tors. eta vs tors. theta energy: -43.991 Dist. restrs. and SS energy: 0.033 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 335 Temperature: 1.050000 Total energy: -436.817388 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -436.817388 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -438.669689 (E_RNA) where: Base-Base interactions energy: -300.197 where: short stacking energy: -137.252 Base-Backbone interact. energy: -0.864 local terms energy: -137.608701 where: bonds (distance) C4'-P energy: -23.319 bonds (distance) P-C4' energy: -26.493 flat angles C4'-P-C4' energy: -30.359 flat angles P-C4'-P energy: -19.499 tors. eta vs tors. theta energy: -37.938 Dist. restrs. and SS energy: 1.852 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 335 Temperature: 1.100000 Total energy: -417.505638 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -417.505638 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -417.619537 (E_RNA) where: Base-Base interactions energy: -293.868 where: short stacking energy: -136.591 Base-Backbone interact. energy: 0.109 local terms energy: -123.861156 where: bonds (distance) C4'-P energy: -19.777 bonds (distance) P-C4' energy: -21.174 flat angles C4'-P-C4' energy: -24.160 flat angles P-C4'-P energy: -21.149 tors. eta vs tors. theta energy: -37.601 Dist. restrs. and SS energy: 0.114 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 335 Temperature: 1.150000 Total energy: -432.969157 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -432.969157 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -433.525498 (E_RNA) where: Base-Base interactions energy: -307.438 where: short stacking energy: -128.975 Base-Backbone interact. energy: -0.243 local terms energy: -125.844385 where: bonds (distance) C4'-P energy: -22.907 bonds (distance) P-C4' energy: -21.423 flat angles C4'-P-C4' energy: -28.551 flat angles P-C4'-P energy: -17.227 tors. eta vs tors. theta energy: -35.737 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: 7, replica: 9 ===================================== Write number: 335 Temperature: 1.200000 Total energy: -375.606486 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -375.606486 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -377.207781 (E_RNA) where: Base-Base interactions energy: -265.345 where: short stacking energy: -121.462 Base-Backbone interact. energy: -0.053 local terms energy: -111.809640 where: bonds (distance) C4'-P energy: -18.021 bonds (distance) P-C4' energy: -18.252 flat angles C4'-P-C4' energy: -22.193 flat angles P-C4'-P energy: -17.270 tors. eta vs tors. theta energy: -36.074 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: 8, replica: 8 ===================================== Write number: 335 Temperature: 1.250000 Total energy: -406.522498 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -406.522498 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -407.021993 (E_RNA) where: Base-Base interactions energy: -284.311 where: short stacking energy: -136.357 Base-Backbone interact. energy: -0.367 local terms energy: -122.343636 where: bonds (distance) C4'-P energy: -24.101 bonds (distance) P-C4' energy: -22.472 flat angles C4'-P-C4' energy: -20.468 flat angles P-C4'-P energy: -17.030 tors. eta vs tors. theta energy: -38.272 Dist. restrs. and SS energy: 0.499 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 335 Temperature: 1.300000 Total energy: -371.450284 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -371.450284 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -371.903107 (E_RNA) where: Base-Base interactions energy: -257.519 where: short stacking energy: -114.900 Base-Backbone interact. energy: -0.987 local terms energy: -113.396666 where: bonds (distance) C4'-P energy: -18.583 bonds (distance) P-C4' energy: -23.511 flat angles C4'-P-C4' energy: -25.243 flat angles P-C4'-P energy: -17.587 tors. eta vs tors. theta energy: -28.474 Dist. restrs. and SS energy: 0.453 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 335 Temperature: 1.350000 Total energy: -355.455712 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -355.455712 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -355.897401 (E_RNA) where: Base-Base interactions energy: -231.121 where: short stacking energy: -100.385 Base-Backbone interact. energy: -0.052 local terms energy: -124.724472 where: bonds (distance) C4'-P energy: -25.756 bonds (distance) P-C4' energy: -20.490 flat angles C4'-P-C4' energy: -28.440 flat angles P-C4'-P energy: -15.862 tors. eta vs tors. theta energy: -34.176 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: 6 ===================================== Write number: 336 Temperature: 0.900000 Total energy: -473.880448 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -473.880448 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -474.065248 (E_RNA) where: Base-Base interactions energy: -308.133 where: short stacking energy: -147.184 Base-Backbone interact. energy: -0.420 local terms energy: -165.512093 where: bonds (distance) C4'-P energy: -29.350 bonds (distance) P-C4' energy: -32.553 flat angles C4'-P-C4' energy: -32.932 flat angles P-C4'-P energy: -24.186 tors. eta vs tors. theta energy: -46.491 Dist. restrs. and SS energy: 0.185 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 336 Temperature: 0.950000 Total energy: -454.401974 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -454.401974 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -454.586755 (E_RNA) where: Base-Base interactions energy: -308.623 where: short stacking energy: -142.881 Base-Backbone interact. energy: -0.504 local terms energy: -145.460345 where: bonds (distance) C4'-P energy: -29.157 bonds (distance) P-C4' energy: -28.770 flat angles C4'-P-C4' energy: -29.345 flat angles P-C4'-P energy: -18.869 tors. eta vs tors. theta energy: -39.319 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: 336 Temperature: 1.000000 Total energy: -453.182801 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -453.182801 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -455.150431 (E_RNA) where: Base-Base interactions energy: -307.947 where: short stacking energy: -136.870 Base-Backbone interact. energy: -0.311 local terms energy: -146.892011 where: bonds (distance) C4'-P energy: -31.280 bonds (distance) P-C4' energy: -27.013 flat angles C4'-P-C4' energy: -31.462 flat angles P-C4'-P energy: -14.994 tors. eta vs tors. theta energy: -42.143 Dist. restrs. and SS energy: 1.968 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 336 Temperature: 1.050000 Total energy: -436.727127 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -436.727127 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -436.884916 (E_RNA) where: Base-Base interactions energy: -292.851 where: short stacking energy: -144.603 Base-Backbone interact. energy: -0.012 local terms energy: -144.021975 where: bonds (distance) C4'-P energy: -21.356 bonds (distance) P-C4' energy: -27.721 flat angles C4'-P-C4' energy: -29.270 flat angles P-C4'-P energy: -22.454 tors. eta vs tors. theta energy: -43.221 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: 7 ===================================== Write number: 336 Temperature: 1.100000 Total energy: -430.019315 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -430.019315 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -430.150961 (E_RNA) where: Base-Base interactions energy: -287.236 where: short stacking energy: -139.338 Base-Backbone interact. energy: -0.121 local terms energy: -142.794746 where: bonds (distance) C4'-P energy: -23.637 bonds (distance) P-C4' energy: -23.405 flat angles C4'-P-C4' energy: -27.222 flat angles P-C4'-P energy: -23.020 tors. eta vs tors. theta energy: -45.510 Dist. restrs. and SS energy: 0.132 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 336 Temperature: 1.150000 Total energy: -422.363920 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -422.363920 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -422.589559 (E_RNA) where: Base-Base interactions energy: -292.697 where: short stacking energy: -128.697 Base-Backbone interact. energy: -0.354 local terms energy: -129.538910 where: bonds (distance) C4'-P energy: -23.661 bonds (distance) P-C4' energy: -19.938 flat angles C4'-P-C4' energy: -28.001 flat angles P-C4'-P energy: -18.225 tors. eta vs tors. theta energy: -39.714 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: 9 ===================================== Write number: 336 Temperature: 1.200000 Total energy: -383.183665 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -383.183665 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -383.410794 (E_RNA) where: Base-Base interactions energy: -257.543 where: short stacking energy: -132.281 Base-Backbone interact. energy: -0.579 local terms energy: -125.288704 where: bonds (distance) C4'-P energy: -31.664 bonds (distance) P-C4' energy: -19.504 flat angles C4'-P-C4' energy: -26.344 flat angles P-C4'-P energy: -15.015 tors. eta vs tors. theta energy: -32.762 Dist. restrs. and SS energy: 0.227 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 336 Temperature: 1.250000 Total energy: -364.917284 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -364.917284 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -366.050328 (E_RNA) where: Base-Base interactions energy: -252.615 where: short stacking energy: -102.551 Base-Backbone interact. energy: 0.969 local terms energy: -114.404973 where: bonds (distance) C4'-P energy: -29.521 bonds (distance) P-C4' energy: -19.280 flat angles C4'-P-C4' energy: -22.597 flat angles P-C4'-P energy: -11.743 tors. eta vs tors. theta energy: -31.264 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: 4 ===================================== Write number: 336 Temperature: 1.300000 Total energy: -377.968489 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -377.968489 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -378.347694 (E_RNA) where: Base-Base interactions energy: -253.258 where: short stacking energy: -113.962 Base-Backbone interact. energy: -0.442 local terms energy: -124.647917 where: bonds (distance) C4'-P energy: -23.141 bonds (distance) P-C4' energy: -21.454 flat angles C4'-P-C4' energy: -23.186 flat angles P-C4'-P energy: -19.993 tors. eta vs tors. theta energy: -36.875 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: 10, replica: 3 ===================================== Write number: 336 Temperature: 1.350000 Total energy: -345.881579 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -345.881579 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -346.228361 (E_RNA) where: Base-Base interactions energy: -217.535 where: short stacking energy: -101.103 Base-Backbone interact. energy: 0.057 local terms energy: -128.750906 where: bonds (distance) C4'-P energy: -23.618 bonds (distance) P-C4' energy: -31.403 flat angles C4'-P-C4' energy: -25.854 flat angles P-C4'-P energy: -18.752 tors. eta vs tors. theta energy: -29.125 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: 1, replica: 6 ===================================== Write number: 337 Temperature: 0.900000 Total energy: -465.309023 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -465.309023 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -465.395207 (E_RNA) where: Base-Base interactions energy: -310.947 where: short stacking energy: -143.391 Base-Backbone interact. energy: -0.004 local terms energy: -154.443882 where: bonds (distance) C4'-P energy: -27.559 bonds (distance) P-C4' energy: -30.629 flat angles C4'-P-C4' energy: -30.231 flat angles P-C4'-P energy: -21.421 tors. eta vs tors. theta energy: -44.603 Dist. restrs. and SS energy: 0.086 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 337 Temperature: 0.950000 Total energy: -461.649289 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -461.649289 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -461.756631 (E_RNA) where: Base-Base interactions energy: -306.953 where: short stacking energy: -142.055 Base-Backbone interact. energy: -0.920 local terms energy: -153.883438 where: bonds (distance) C4'-P energy: -28.473 bonds (distance) P-C4' energy: -30.381 flat angles C4'-P-C4' energy: -29.470 flat angles P-C4'-P energy: -19.537 tors. eta vs tors. theta energy: -46.023 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: 1 ===================================== Write number: 337 Temperature: 1.000000 Total energy: -446.050100 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -446.050100 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -446.093679 (E_RNA) where: Base-Base interactions energy: -306.189 where: short stacking energy: -143.087 Base-Backbone interact. energy: -0.077 local terms energy: -139.827088 where: bonds (distance) C4'-P energy: -22.765 bonds (distance) P-C4' energy: -26.256 flat angles C4'-P-C4' energy: -29.445 flat angles P-C4'-P energy: -19.429 tors. eta vs tors. theta energy: -41.933 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: 7 ===================================== Write number: 337 Temperature: 1.050000 Total energy: -441.765906 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -441.765906 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -443.423841 (E_RNA) where: Base-Base interactions energy: -313.057 where: short stacking energy: -134.143 Base-Backbone interact. energy: -0.056 local terms energy: -130.310791 where: bonds (distance) C4'-P energy: -23.248 bonds (distance) P-C4' energy: -21.000 flat angles C4'-P-C4' energy: -26.721 flat angles P-C4'-P energy: -17.665 tors. eta vs tors. theta energy: -41.677 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: 5, replica: 5 ===================================== Write number: 337 Temperature: 1.100000 Total energy: -434.622498 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -434.622498 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -434.733742 (E_RNA) where: Base-Base interactions energy: -302.071 where: short stacking energy: -136.336 Base-Backbone interact. energy: -0.037 local terms energy: -132.625201 where: bonds (distance) C4'-P energy: -27.280 bonds (distance) P-C4' energy: -19.490 flat angles C4'-P-C4' energy: -27.576 flat angles P-C4'-P energy: -17.743 tors. eta vs tors. theta energy: -40.536 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: 10 ===================================== Write number: 337 Temperature: 1.150000 Total energy: -423.244687 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -423.244687 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -423.749418 (E_RNA) where: Base-Base interactions energy: -292.271 where: short stacking energy: -135.530 Base-Backbone interact. energy: -0.019 local terms energy: -131.458817 where: bonds (distance) C4'-P energy: -28.406 bonds (distance) P-C4' energy: -21.717 flat angles C4'-P-C4' energy: -18.448 flat angles P-C4'-P energy: -21.106 tors. eta vs tors. theta energy: -41.783 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: 9 ===================================== Write number: 337 Temperature: 1.200000 Total energy: -399.506126 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -399.506126 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -400.935196 (E_RNA) where: Base-Base interactions energy: -270.369 where: short stacking energy: -132.861 Base-Backbone interact. energy: -0.818 local terms energy: -129.747755 where: bonds (distance) C4'-P energy: -17.892 bonds (distance) P-C4' energy: -26.698 flat angles C4'-P-C4' energy: -27.298 flat angles P-C4'-P energy: -17.621 tors. eta vs tors. theta energy: -40.238 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: 8, replica: 4 ===================================== Write number: 337 Temperature: 1.250000 Total energy: -354.860490 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -354.860490 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -355.106729 (E_RNA) where: Base-Base interactions energy: -227.098 where: short stacking energy: -103.346 Base-Backbone interact. energy: -0.583 local terms energy: -127.425419 where: bonds (distance) C4'-P energy: -20.413 bonds (distance) P-C4' energy: -24.788 flat angles C4'-P-C4' energy: -27.858 flat angles P-C4'-P energy: -21.745 tors. eta vs tors. theta energy: -32.622 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: 9, replica: 8 ===================================== Write number: 337 Temperature: 1.300000 Total energy: -356.878660 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -356.878660 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -357.630222 (E_RNA) where: Base-Base interactions energy: -232.189 where: short stacking energy: -111.072 Base-Backbone interact. energy: -0.463 local terms energy: -124.978631 where: bonds (distance) C4'-P energy: -21.758 bonds (distance) P-C4' energy: -28.118 flat angles C4'-P-C4' energy: -24.301 flat angles P-C4'-P energy: -14.579 tors. eta vs tors. theta energy: -36.222 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: 3 ===================================== Write number: 337 Temperature: 1.350000 Total energy: -364.075582 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -364.075582 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -364.824683 (E_RNA) where: Base-Base interactions energy: -232.477 where: short stacking energy: -109.559 Base-Backbone interact. energy: 0.404 local terms energy: -132.751465 where: bonds (distance) C4'-P energy: -23.426 bonds (distance) P-C4' energy: -31.853 flat angles C4'-P-C4' energy: -24.661 flat angles P-C4'-P energy: -23.348 tors. eta vs tors. theta energy: -29.463 Dist. restrs. and SS energy: 0.749 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 338 Temperature: 0.900000 Total energy: -472.294061 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -472.294061 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -472.424003 (E_RNA) where: Base-Base interactions energy: -317.074 where: short stacking energy: -155.978 Base-Backbone interact. energy: -0.837 local terms energy: -154.513360 where: bonds (distance) C4'-P energy: -28.535 bonds (distance) P-C4' energy: -26.186 flat angles C4'-P-C4' energy: -31.070 flat angles P-C4'-P energy: -21.939 tors. eta vs tors. theta energy: -46.784 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: 2 ===================================== Write number: 338 Temperature: 0.950000 Total energy: -465.665604 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -465.665604 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -465.790920 (E_RNA) where: Base-Base interactions energy: -319.412 where: short stacking energy: -143.967 Base-Backbone interact. energy: 2.120 local terms energy: -148.499127 where: bonds (distance) C4'-P energy: -26.900 bonds (distance) P-C4' energy: -29.297 flat angles C4'-P-C4' energy: -33.552 flat angles P-C4'-P energy: -15.124 tors. eta vs tors. theta energy: -43.627 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: 7 ===================================== Write number: 338 Temperature: 1.000000 Total energy: -474.738264 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -474.738264 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -475.516515 (E_RNA) where: Base-Base interactions energy: -330.993 where: short stacking energy: -148.537 Base-Backbone interact. energy: -0.640 local terms energy: -143.884117 where: bonds (distance) C4'-P energy: -24.819 bonds (distance) P-C4' energy: -23.931 flat angles C4'-P-C4' energy: -31.660 flat angles P-C4'-P energy: -16.482 tors. eta vs tors. theta energy: -46.992 Dist. restrs. and SS energy: 0.778 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 338 Temperature: 1.050000 Total energy: -429.741675 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -429.741675 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -429.916773 (E_RNA) where: Base-Base interactions energy: -291.895 where: short stacking energy: -137.909 Base-Backbone interact. energy: -0.401 local terms energy: -137.620778 where: bonds (distance) C4'-P energy: -23.377 bonds (distance) P-C4' energy: -21.904 flat angles C4'-P-C4' energy: -28.991 flat angles P-C4'-P energy: -23.353 tors. eta vs tors. theta energy: -39.997 Dist. restrs. and SS energy: 0.175 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 338 Temperature: 1.100000 Total energy: -447.244557 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -447.244557 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -448.830380 (E_RNA) where: Base-Base interactions energy: -302.513 where: short stacking energy: -125.824 Base-Backbone interact. energy: 4.363 local terms energy: -150.680508 where: bonds (distance) C4'-P energy: -29.268 bonds (distance) P-C4' energy: -26.624 flat angles C4'-P-C4' energy: -31.429 flat angles P-C4'-P energy: -22.349 tors. eta vs tors. theta energy: -41.011 Dist. restrs. and SS energy: 1.586 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 338 Temperature: 1.150000 Total energy: -421.984594 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -421.984594 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -422.053428 (E_RNA) where: Base-Base interactions energy: -286.048 where: short stacking energy: -125.812 Base-Backbone interact. energy: -0.185 local terms energy: -135.819667 where: bonds (distance) C4'-P energy: -18.429 bonds (distance) P-C4' energy: -25.079 flat angles C4'-P-C4' energy: -29.407 flat angles P-C4'-P energy: -20.761 tors. eta vs tors. theta energy: -42.144 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: 9 ===================================== Write number: 338 Temperature: 1.200000 Total energy: -381.324512 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -381.324512 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -381.921769 (E_RNA) where: Base-Base interactions energy: -254.312 where: short stacking energy: -128.999 Base-Backbone interact. energy: -1.160 local terms energy: -126.449366 where: bonds (distance) C4'-P energy: -23.968 bonds (distance) P-C4' energy: -22.840 flat angles C4'-P-C4' energy: -27.257 flat angles P-C4'-P energy: -14.433 tors. eta vs tors. theta energy: -37.951 Dist. restrs. and SS energy: 0.597 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 338 Temperature: 1.250000 Total energy: -371.110964 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -371.110964 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -373.056231 (E_RNA) where: Base-Base interactions energy: -258.778 where: short stacking energy: -115.190 Base-Backbone interact. energy: -0.439 local terms energy: -113.838349 where: bonds (distance) C4'-P energy: -18.266 bonds (distance) P-C4' energy: -25.874 flat angles C4'-P-C4' energy: -23.753 flat angles P-C4'-P energy: -15.628 tors. eta vs tors. theta energy: -30.317 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: 9, replica: 3 ===================================== Write number: 338 Temperature: 1.300000 Total energy: -370.132389 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -370.132389 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -370.433498 (E_RNA) where: Base-Base interactions energy: -233.420 where: short stacking energy: -105.169 Base-Backbone interact. energy: -0.014 local terms energy: -136.999247 where: bonds (distance) C4'-P energy: -26.582 bonds (distance) P-C4' energy: -23.463 flat angles C4'-P-C4' energy: -30.425 flat angles P-C4'-P energy: -21.829 tors. eta vs tors. theta energy: -34.699 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: 8 ===================================== Write number: 338 Temperature: 1.350000 Total energy: -340.054058 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -340.054058 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -340.271886 (E_RNA) where: Base-Base interactions energy: -236.797 where: short stacking energy: -108.576 Base-Backbone interact. energy: -0.898 local terms energy: -102.576624 where: bonds (distance) C4'-P energy: -23.008 bonds (distance) P-C4' energy: -23.251 flat angles C4'-P-C4' energy: -14.602 flat angles P-C4'-P energy: -16.228 tors. eta vs tors. theta energy: -25.489 Dist. restrs. and SS energy: 0.218 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 339 Temperature: 0.900000 Total energy: -475.106634 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -475.106634 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -475.283603 (E_RNA) where: Base-Base interactions energy: -320.946 where: short stacking energy: -149.926 Base-Backbone interact. energy: -0.388 local terms energy: -153.948793 where: bonds (distance) C4'-P energy: -25.641 bonds (distance) P-C4' energy: -28.683 flat angles C4'-P-C4' energy: -30.338 flat angles P-C4'-P energy: -24.712 tors. eta vs tors. theta energy: -44.576 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: 339 Temperature: 0.950000 Total energy: -475.482444 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -475.482444 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -476.843767 (E_RNA) where: Base-Base interactions energy: -326.806 where: short stacking energy: -152.171 Base-Backbone interact. energy: -0.009 local terms energy: -150.028118 where: bonds (distance) C4'-P energy: -27.235 bonds (distance) P-C4' energy: -24.954 flat angles C4'-P-C4' energy: -28.874 flat angles P-C4'-P energy: -22.362 tors. eta vs tors. theta energy: -46.603 Dist. restrs. and SS energy: 1.361 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 339 Temperature: 1.000000 Total energy: -459.821809 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -459.821809 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -460.135734 (E_RNA) where: Base-Base interactions energy: -309.589 where: short stacking energy: -140.171 Base-Backbone interact. energy: -0.042 local terms energy: -150.504926 where: bonds (distance) C4'-P energy: -26.664 bonds (distance) P-C4' energy: -22.795 flat angles C4'-P-C4' energy: -33.070 flat angles P-C4'-P energy: -22.615 tors. eta vs tors. theta energy: -45.361 Dist. restrs. and SS energy: 0.314 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 339 Temperature: 1.050000 Total energy: -453.886013 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -453.886013 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -454.136388 (E_RNA) where: Base-Base interactions energy: -312.399 where: short stacking energy: -126.068 Base-Backbone interact. energy: -0.065 local terms energy: -141.673260 where: bonds (distance) C4'-P energy: -24.864 bonds (distance) P-C4' energy: -26.612 flat angles C4'-P-C4' energy: -32.706 flat angles P-C4'-P energy: -15.988 tors. eta vs tors. theta energy: -41.504 Dist. restrs. and SS energy: 0.250 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 339 Temperature: 1.100000 Total energy: -425.684333 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -425.684333 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -428.011002 (E_RNA) where: Base-Base interactions energy: -292.292 where: short stacking energy: -131.340 Base-Backbone interact. energy: -0.054 local terms energy: -135.664860 where: bonds (distance) C4'-P energy: -23.989 bonds (distance) P-C4' energy: -20.812 flat angles C4'-P-C4' energy: -30.055 flat angles P-C4'-P energy: -19.911 tors. eta vs tors. theta energy: -40.896 Dist. restrs. and SS energy: 2.327 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 339 Temperature: 1.150000 Total energy: -385.681527 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -385.681527 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -385.916439 (E_RNA) where: Base-Base interactions energy: -266.311 where: short stacking energy: -113.300 Base-Backbone interact. energy: -0.298 local terms energy: -119.307464 where: bonds (distance) C4'-P energy: -17.388 bonds (distance) P-C4' energy: -27.498 flat angles C4'-P-C4' energy: -26.342 flat angles P-C4'-P energy: -18.120 tors. eta vs tors. theta energy: -29.960 Dist. restrs. and SS energy: 0.235 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 339 Temperature: 1.200000 Total energy: -422.753573 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -422.753573 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -423.000415 (E_RNA) where: Base-Base interactions energy: -293.976 where: short stacking energy: -141.798 Base-Backbone interact. energy: -0.003 local terms energy: -129.021718 where: bonds (distance) C4'-P energy: -14.614 bonds (distance) P-C4' energy: -29.146 flat angles C4'-P-C4' energy: -24.283 flat angles P-C4'-P energy: -15.609 tors. eta vs tors. theta energy: -45.369 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: 3 ===================================== Write number: 339 Temperature: 1.250000 Total energy: -368.497404 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -368.497404 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -370.588606 (E_RNA) where: Base-Base interactions energy: -248.760 where: short stacking energy: -117.853 Base-Backbone interact. energy: -0.059 local terms energy: -121.769504 where: bonds (distance) C4'-P energy: -29.349 bonds (distance) P-C4' energy: -16.206 flat angles C4'-P-C4' energy: -25.462 flat angles P-C4'-P energy: -16.011 tors. eta vs tors. theta energy: -34.741 Dist. restrs. and SS energy: 2.091 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 339 Temperature: 1.300000 Total energy: -372.571661 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -372.571661 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -372.967101 (E_RNA) where: Base-Base interactions energy: -248.000 where: short stacking energy: -106.074 Base-Backbone interact. energy: -0.087 local terms energy: -124.879621 where: bonds (distance) C4'-P energy: -27.855 bonds (distance) P-C4' energy: -25.722 flat angles C4'-P-C4' energy: -24.718 flat angles P-C4'-P energy: -11.859 tors. eta vs tors. theta energy: -34.725 Dist. restrs. and SS energy: 0.395 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 339 Temperature: 1.350000 Total energy: -334.016269 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -334.016269 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -335.136145 (E_RNA) where: Base-Base interactions energy: -213.456 where: short stacking energy: -102.009 Base-Backbone interact. energy: -0.050 local terms energy: -121.630120 where: bonds (distance) C4'-P energy: -24.653 bonds (distance) P-C4' energy: -25.026 flat angles C4'-P-C4' energy: -24.356 flat angles P-C4'-P energy: -21.307 tors. eta vs tors. theta energy: -26.288 Dist. restrs. and SS energy: 1.120 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 340 Temperature: 0.900000 Total energy: -469.855116 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -469.855116 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -471.202062 (E_RNA) where: Base-Base interactions energy: -321.948 where: short stacking energy: -140.576 Base-Backbone interact. energy: -0.240 local terms energy: -149.013522 where: bonds (distance) C4'-P energy: -25.242 bonds (distance) P-C4' energy: -28.260 flat angles C4'-P-C4' energy: -33.929 flat angles P-C4'-P energy: -19.697 tors. eta vs tors. theta energy: -41.886 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: 2, replica: 6 ===================================== Write number: 340 Temperature: 0.950000 Total energy: -458.760195 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -458.760195 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -458.927621 (E_RNA) where: Base-Base interactions energy: -309.817 where: short stacking energy: -144.995 Base-Backbone interact. energy: -0.055 local terms energy: -149.055635 where: bonds (distance) C4'-P energy: -25.182 bonds (distance) P-C4' energy: -24.704 flat angles C4'-P-C4' energy: -33.570 flat angles P-C4'-P energy: -20.892 tors. eta vs tors. theta energy: -44.707 Dist. restrs. and SS energy: 0.167 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 340 Temperature: 1.000000 Total energy: -455.339618 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -455.339618 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -456.021445 (E_RNA) where: Base-Base interactions energy: -311.280 where: short stacking energy: -137.388 Base-Backbone interact. energy: -1.280 local terms energy: -143.461329 where: bonds (distance) C4'-P energy: -26.750 bonds (distance) P-C4' energy: -25.350 flat angles C4'-P-C4' energy: -29.919 flat angles P-C4'-P energy: -19.786 tors. eta vs tors. theta energy: -41.656 Dist. restrs. and SS energy: 0.682 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 340 Temperature: 1.050000 Total energy: -447.988331 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -447.988331 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -448.303130 (E_RNA) where: Base-Base interactions energy: -295.071 where: short stacking energy: -143.599 Base-Backbone interact. energy: -1.189 local terms energy: -152.042821 where: bonds (distance) C4'-P energy: -24.506 bonds (distance) P-C4' energy: -30.054 flat angles C4'-P-C4' energy: -31.266 flat angles P-C4'-P energy: -21.585 tors. eta vs tors. theta energy: -44.632 Dist. restrs. and SS energy: 0.315 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 340 Temperature: 1.100000 Total energy: -438.942511 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -438.942511 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -439.818140 (E_RNA) where: Base-Base interactions energy: -296.086 where: short stacking energy: -135.333 Base-Backbone interact. energy: -0.630 local terms energy: -143.101981 where: bonds (distance) C4'-P energy: -28.726 bonds (distance) P-C4' energy: -24.291 flat angles C4'-P-C4' energy: -27.776 flat angles P-C4'-P energy: -23.080 tors. eta vs tors. theta energy: -39.229 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: 6, replica: 9 ===================================== Write number: 340 Temperature: 1.150000 Total energy: -391.053588 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -391.053588 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -391.116333 (E_RNA) where: Base-Base interactions energy: -261.618 where: short stacking energy: -121.081 Base-Backbone interact. energy: -0.553 local terms energy: -128.945834 where: bonds (distance) C4'-P energy: -28.585 bonds (distance) P-C4' energy: -26.573 flat angles C4'-P-C4' energy: -19.894 flat angles P-C4'-P energy: -19.124 tors. eta vs tors. theta energy: -34.770 Dist. restrs. and SS energy: 0.063 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 340 Temperature: 1.200000 Total energy: -424.625641 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -424.625641 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -424.771788 (E_RNA) where: Base-Base interactions energy: -287.444 where: short stacking energy: -136.112 Base-Backbone interact. energy: -0.005 local terms energy: -137.323432 where: bonds (distance) C4'-P energy: -27.890 bonds (distance) P-C4' energy: -22.694 flat angles C4'-P-C4' energy: -31.168 flat angles P-C4'-P energy: -15.553 tors. eta vs tors. theta energy: -40.019 Dist. restrs. and SS energy: 0.146 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 340 Temperature: 1.250000 Total energy: -364.357802 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -364.357802 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -366.477581 (E_RNA) where: Base-Base interactions energy: -245.763 where: short stacking energy: -107.276 Base-Backbone interact. energy: -0.767 local terms energy: -119.948098 where: bonds (distance) C4'-P energy: -19.652 bonds (distance) P-C4' energy: -23.484 flat angles C4'-P-C4' energy: -25.546 flat angles P-C4'-P energy: -19.119 tors. eta vs tors. theta energy: -32.148 Dist. restrs. and SS energy: 2.120 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 340 Temperature: 1.300000 Total energy: -346.790901 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -346.790901 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -347.647950 (E_RNA) where: Base-Base interactions energy: -227.892 where: short stacking energy: -108.976 Base-Backbone interact. energy: -1.141 local terms energy: -118.615703 where: bonds (distance) C4'-P energy: -29.168 bonds (distance) P-C4' energy: -21.856 flat angles C4'-P-C4' energy: -20.742 flat angles P-C4'-P energy: -17.739 tors. eta vs tors. theta energy: -29.111 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: 10, replica: 4 ===================================== Write number: 340 Temperature: 1.350000 Total energy: -364.899792 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -364.899792 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -367.259495 (E_RNA) where: Base-Base interactions energy: -244.940 where: short stacking energy: -111.632 Base-Backbone interact. energy: 0.232 local terms energy: -122.551542 where: bonds (distance) C4'-P energy: -24.252 bonds (distance) P-C4' energy: -29.563 flat angles C4'-P-C4' energy: -23.249 flat angles P-C4'-P energy: -13.280 tors. eta vs tors. theta energy: -32.208 Dist. restrs. and SS energy: 2.360 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 341 Temperature: 0.900000 Total energy: -470.287866 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -470.287866 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -471.000891 (E_RNA) where: Base-Base interactions energy: -322.557 where: short stacking energy: -143.986 Base-Backbone interact. energy: -0.820 local terms energy: -147.624127 where: bonds (distance) C4'-P energy: -27.149 bonds (distance) P-C4' energy: -27.806 flat angles C4'-P-C4' energy: -29.618 flat angles P-C4'-P energy: -18.287 tors. eta vs tors. theta energy: -44.765 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: 2, replica: 10 ===================================== Write number: 341 Temperature: 0.950000 Total energy: -474.827576 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -474.827576 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -476.963039 (E_RNA) where: Base-Base interactions energy: -319.362 where: short stacking energy: -135.934 Base-Backbone interact. energy: -0.326 local terms energy: -157.275237 where: bonds (distance) C4'-P energy: -27.429 bonds (distance) P-C4' energy: -27.061 flat angles C4'-P-C4' energy: -33.460 flat angles P-C4'-P energy: -26.288 tors. eta vs tors. theta energy: -43.038 Dist. restrs. and SS energy: 2.135 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 341 Temperature: 1.000000 Total energy: -456.644945 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -456.644945 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -456.692435 (E_RNA) where: Base-Base interactions energy: -311.675 where: short stacking energy: -151.951 Base-Backbone interact. energy: -0.613 local terms energy: -144.404841 where: bonds (distance) C4'-P energy: -23.907 bonds (distance) P-C4' energy: -25.921 flat angles C4'-P-C4' energy: -29.058 flat angles P-C4'-P energy: -21.924 tors. eta vs tors. theta energy: -43.595 Dist. restrs. and SS energy: 0.047 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 341 Temperature: 1.050000 Total energy: -450.474713 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -450.474713 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -450.763466 (E_RNA) where: Base-Base interactions energy: -300.399 where: short stacking energy: -141.241 Base-Backbone interact. energy: -0.817 local terms energy: -149.546747 where: bonds (distance) C4'-P energy: -29.317 bonds (distance) P-C4' energy: -27.836 flat angles C4'-P-C4' energy: -25.143 flat angles P-C4'-P energy: -22.777 tors. eta vs tors. theta energy: -44.472 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: 1 ===================================== Write number: 341 Temperature: 1.100000 Total energy: -435.566992 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -435.566992 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -435.826288 (E_RNA) where: Base-Base interactions energy: -289.346 where: short stacking energy: -135.945 Base-Backbone interact. energy: -0.899 local terms energy: -145.581883 where: bonds (distance) C4'-P energy: -25.612 bonds (distance) P-C4' energy: -25.140 flat angles C4'-P-C4' energy: -30.262 flat angles P-C4'-P energy: -21.808 tors. eta vs tors. theta energy: -42.760 Dist. restrs. and SS energy: 0.259 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 341 Temperature: 1.150000 Total energy: -435.033299 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -435.033299 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -435.196615 (E_RNA) where: Base-Base interactions energy: -288.306 where: short stacking energy: -137.270 Base-Backbone interact. energy: -0.012 local terms energy: -146.878145 where: bonds (distance) C4'-P energy: -28.475 bonds (distance) P-C4' energy: -23.690 flat angles C4'-P-C4' energy: -31.741 flat angles P-C4'-P energy: -19.465 tors. eta vs tors. theta energy: -43.508 Dist. restrs. and SS energy: 0.163 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 341 Temperature: 1.200000 Total energy: -384.579740 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -384.579740 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -385.968406 (E_RNA) where: Base-Base interactions energy: -272.391 where: short stacking energy: -110.570 Base-Backbone interact. energy: -0.677 local terms energy: -112.900289 where: bonds (distance) C4'-P energy: -21.767 bonds (distance) P-C4' energy: -25.544 flat angles C4'-P-C4' energy: -23.174 flat angles P-C4'-P energy: -14.105 tors. eta vs tors. theta energy: -28.310 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: 8, replica: 8 ===================================== Write number: 341 Temperature: 1.250000 Total energy: -358.876858 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -358.876858 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -359.066611 (E_RNA) where: Base-Base interactions energy: -249.436 where: short stacking energy: -117.026 Base-Backbone interact. energy: -0.732 local terms energy: -108.898642 where: bonds (distance) C4'-P energy: -20.204 bonds (distance) P-C4' energy: -19.251 flat angles C4'-P-C4' energy: -23.585 flat angles P-C4'-P energy: -14.353 tors. eta vs tors. theta energy: -31.505 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: 3 ===================================== Write number: 341 Temperature: 1.300000 Total energy: -361.955714 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -361.955714 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -362.527322 (E_RNA) where: Base-Base interactions energy: -240.354 where: short stacking energy: -114.594 Base-Backbone interact. energy: 1.265 local terms energy: -123.437770 where: bonds (distance) C4'-P energy: -21.560 bonds (distance) P-C4' energy: -27.232 flat angles C4'-P-C4' energy: -22.022 flat angles P-C4'-P energy: -15.268 tors. eta vs tors. theta energy: -37.355 Dist. restrs. and SS energy: 0.572 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 341 Temperature: 1.350000 Total energy: -350.521111 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -350.521111 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -350.841979 (E_RNA) where: Base-Base interactions energy: -236.315 where: short stacking energy: -115.470 Base-Backbone interact. energy: -0.422 local terms energy: -114.105433 where: bonds (distance) C4'-P energy: -28.142 bonds (distance) P-C4' energy: -8.682 flat angles C4'-P-C4' energy: -28.293 flat angles P-C4'-P energy: -17.215 tors. eta vs tors. theta energy: -31.774 Dist. restrs. and SS energy: 0.321 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 342 Temperature: 0.900000 Total energy: -470.093295 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -470.093295 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -471.443917 (E_RNA) where: Base-Base interactions energy: -318.594 where: short stacking energy: -138.819 Base-Backbone interact. energy: -0.507 local terms energy: -152.343181 where: bonds (distance) C4'-P energy: -27.152 bonds (distance) P-C4' energy: -31.292 flat angles C4'-P-C4' energy: -32.347 flat angles P-C4'-P energy: -21.733 tors. eta vs tors. theta energy: -39.819 Dist. restrs. and SS energy: 1.351 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 342 Temperature: 0.950000 Total energy: -467.863799 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -467.863799 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -468.031140 (E_RNA) where: Base-Base interactions energy: -316.593 where: short stacking energy: -139.460 Base-Backbone interact. energy: -2.178 local terms energy: -149.260223 where: bonds (distance) C4'-P energy: -24.928 bonds (distance) P-C4' energy: -29.714 flat angles C4'-P-C4' energy: -31.470 flat angles P-C4'-P energy: -22.126 tors. eta vs tors. theta energy: -41.022 Dist. restrs. and SS energy: 0.167 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 342 Temperature: 1.000000 Total energy: -455.866137 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -455.866137 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -455.951718 (E_RNA) where: Base-Base interactions energy: -303.415 where: short stacking energy: -148.208 Base-Backbone interact. energy: -0.643 local terms energy: -151.893382 where: bonds (distance) C4'-P energy: -24.667 bonds (distance) P-C4' energy: -26.326 flat angles C4'-P-C4' energy: -31.900 flat angles P-C4'-P energy: -23.267 tors. eta vs tors. theta energy: -45.733 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: 342 Temperature: 1.050000 Total energy: -433.208950 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -433.208950 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -433.496375 (E_RNA) where: Base-Base interactions energy: -291.661 where: short stacking energy: -131.460 Base-Backbone interact. energy: -0.670 local terms energy: -141.165426 where: bonds (distance) C4'-P energy: -25.385 bonds (distance) P-C4' energy: -26.551 flat angles C4'-P-C4' energy: -29.454 flat angles P-C4'-P energy: -18.340 tors. eta vs tors. theta energy: -41.435 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: 5, replica: 5 ===================================== Write number: 342 Temperature: 1.100000 Total energy: -427.661488 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -427.661488 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -428.416497 (E_RNA) where: Base-Base interactions energy: -297.575 where: short stacking energy: -135.509 Base-Backbone interact. energy: 0.172 local terms energy: -131.013572 where: bonds (distance) C4'-P energy: -20.631 bonds (distance) P-C4' energy: -21.856 flat angles C4'-P-C4' energy: -28.456 flat angles P-C4'-P energy: -20.060 tors. eta vs tors. theta energy: -40.010 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: 6, replica: 1 ===================================== Write number: 342 Temperature: 1.150000 Total energy: -424.003557 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -424.003557 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -424.829361 (E_RNA) where: Base-Base interactions energy: -278.516 where: short stacking energy: -129.346 Base-Backbone interact. energy: -0.659 local terms energy: -145.653469 where: bonds (distance) C4'-P energy: -26.000 bonds (distance) P-C4' energy: -25.353 flat angles C4'-P-C4' energy: -28.819 flat angles P-C4'-P energy: -22.907 tors. eta vs tors. theta energy: -42.574 Dist. restrs. and SS energy: 0.826 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 342 Temperature: 1.200000 Total energy: -400.338088 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -400.338088 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -402.062649 (E_RNA) where: Base-Base interactions energy: -272.329 where: short stacking energy: -128.471 Base-Backbone interact. energy: -0.239 local terms energy: -129.494615 where: bonds (distance) C4'-P energy: -17.435 bonds (distance) P-C4' energy: -30.496 flat angles C4'-P-C4' energy: -24.760 flat angles P-C4'-P energy: -16.070 tors. eta vs tors. theta energy: -40.733 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: 8, replica: 8 ===================================== Write number: 342 Temperature: 1.250000 Total energy: -377.191055 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -377.191055 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -377.598286 (E_RNA) where: Base-Base interactions energy: -251.762 where: short stacking energy: -123.694 Base-Backbone interact. energy: -0.230 local terms energy: -125.606110 where: bonds (distance) C4'-P energy: -24.093 bonds (distance) P-C4' energy: -19.956 flat angles C4'-P-C4' energy: -28.144 flat angles P-C4'-P energy: -18.825 tors. eta vs tors. theta energy: -34.589 Dist. restrs. and SS energy: 0.407 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 342 Temperature: 1.300000 Total energy: -351.029961 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -351.029961 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -351.481930 (E_RNA) where: Base-Base interactions energy: -245.644 where: short stacking energy: -111.135 Base-Backbone interact. energy: 2.697 local terms energy: -108.534649 where: bonds (distance) C4'-P energy: -24.382 bonds (distance) P-C4' energy: -14.501 flat angles C4'-P-C4' energy: -22.595 flat angles P-C4'-P energy: -16.186 tors. eta vs tors. theta energy: -30.870 Dist. restrs. and SS energy: 0.452 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 342 Temperature: 1.350000 Total energy: -335.306357 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -335.306357 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -338.062070 (E_RNA) where: Base-Base interactions energy: -219.904 where: short stacking energy: -97.033 Base-Backbone interact. energy: -0.866 local terms energy: -117.292016 where: bonds (distance) C4'-P energy: -27.099 bonds (distance) P-C4' energy: -19.513 flat angles C4'-P-C4' energy: -30.295 flat angles P-C4'-P energy: -17.758 tors. eta vs tors. theta energy: -22.626 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: 1, replica: 7 ===================================== Write number: 343 Temperature: 0.900000 Total energy: -479.149312 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -479.149312 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.737489 (E_RNA) where: Base-Base interactions energy: -327.653 where: short stacking energy: -146.425 Base-Backbone interact. energy: -0.013 local terms energy: -152.071874 where: bonds (distance) C4'-P energy: -27.798 bonds (distance) P-C4' energy: -27.444 flat angles C4'-P-C4' energy: -30.675 flat angles P-C4'-P energy: -19.229 tors. eta vs tors. theta energy: -46.926 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: 2, replica: 10 ===================================== Write number: 343 Temperature: 0.950000 Total energy: -470.940000 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -470.940000 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -471.124708 (E_RNA) where: Base-Base interactions energy: -334.095 where: short stacking energy: -148.958 Base-Backbone interact. energy: 0.232 local terms energy: -137.261881 where: bonds (distance) C4'-P energy: -23.994 bonds (distance) P-C4' energy: -25.744 flat angles C4'-P-C4' energy: -30.557 flat angles P-C4'-P energy: -15.706 tors. eta vs tors. theta energy: -41.261 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: 343 Temperature: 1.000000 Total energy: -453.356122 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -453.356122 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -453.803787 (E_RNA) where: Base-Base interactions energy: -313.758 where: short stacking energy: -138.776 Base-Backbone interact. energy: -1.390 local terms energy: -138.655348 where: bonds (distance) C4'-P energy: -22.113 bonds (distance) P-C4' energy: -27.009 flat angles C4'-P-C4' energy: -29.507 flat angles P-C4'-P energy: -19.569 tors. eta vs tors. theta energy: -40.457 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: 4, replica: 6 ===================================== Write number: 343 Temperature: 1.050000 Total energy: -436.075661 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -436.075661 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -436.518335 (E_RNA) where: Base-Base interactions energy: -305.611 where: short stacking energy: -126.815 Base-Backbone interact. energy: -0.238 local terms energy: -130.669544 where: bonds (distance) C4'-P energy: -26.307 bonds (distance) P-C4' energy: -29.075 flat angles C4'-P-C4' energy: -22.137 flat angles P-C4'-P energy: -15.434 tors. eta vs tors. theta energy: -37.718 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: 343 Temperature: 1.100000 Total energy: -428.285669 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -428.285669 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -428.748937 (E_RNA) where: Base-Base interactions energy: -291.716 where: short stacking energy: -128.686 Base-Backbone interact. energy: -0.486 local terms energy: -136.547000 where: bonds (distance) C4'-P energy: -25.798 bonds (distance) P-C4' energy: -27.445 flat angles C4'-P-C4' energy: -25.368 flat angles P-C4'-P energy: -21.797 tors. eta vs tors. theta energy: -36.139 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: 6, replica: 1 ===================================== Write number: 343 Temperature: 1.150000 Total energy: -434.004680 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -434.004680 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -434.203171 (E_RNA) where: Base-Base interactions energy: -303.552 where: short stacking energy: -137.335 Base-Backbone interact. energy: -0.843 local terms energy: -129.808366 where: bonds (distance) C4'-P energy: -21.167 bonds (distance) P-C4' energy: -23.186 flat angles C4'-P-C4' energy: -24.298 flat angles P-C4'-P energy: -19.904 tors. eta vs tors. theta energy: -41.253 Dist. restrs. and SS energy: 0.198 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 343 Temperature: 1.200000 Total energy: -422.050988 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -422.050988 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -422.110937 (E_RNA) where: Base-Base interactions energy: -275.458 where: short stacking energy: -125.593 Base-Backbone interact. energy: -1.201 local terms energy: -145.452075 where: bonds (distance) C4'-P energy: -20.421 bonds (distance) P-C4' energy: -30.084 flat angles C4'-P-C4' energy: -32.588 flat angles P-C4'-P energy: -23.209 tors. eta vs tors. theta energy: -39.150 Dist. restrs. and SS energy: 0.060 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 343 Temperature: 1.250000 Total energy: -369.067723 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -369.067723 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -369.067723 (E_RNA) where: Base-Base interactions energy: -238.299 where: short stacking energy: -112.595 Base-Backbone interact. energy: -0.163 local terms energy: -130.605525 where: bonds (distance) C4'-P energy: -21.298 bonds (distance) P-C4' energy: -23.437 flat angles C4'-P-C4' energy: -31.209 flat angles P-C4'-P energy: -15.711 tors. eta vs tors. theta energy: -38.950 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 343 Temperature: 1.300000 Total energy: -366.618225 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -366.618225 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -368.283783 (E_RNA) where: Base-Base interactions energy: -243.207 where: short stacking energy: -111.400 Base-Backbone interact. energy: 0.450 local terms energy: -125.526756 where: bonds (distance) C4'-P energy: -19.816 bonds (distance) P-C4' energy: -28.011 flat angles C4'-P-C4' energy: -23.195 flat angles P-C4'-P energy: -19.749 tors. eta vs tors. theta energy: -34.757 Dist. restrs. and SS energy: 1.666 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 343 Temperature: 1.350000 Total energy: -275.355594 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -275.355594 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -279.455585 (E_RNA) where: Base-Base interactions energy: -187.374 where: short stacking energy: -84.071 Base-Backbone interact. energy: 0.270 local terms energy: -92.351877 where: bonds (distance) C4'-P energy: -14.231 bonds (distance) P-C4' energy: -17.202 flat angles C4'-P-C4' energy: -23.115 flat angles P-C4'-P energy: -14.670 tors. eta vs tors. theta energy: -23.133 Dist. restrs. and SS energy: 4.100 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 344 Temperature: 0.900000 Total energy: -474.670402 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -474.670402 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -474.785235 (E_RNA) where: Base-Base interactions energy: -334.115 where: short stacking energy: -146.371 Base-Backbone interact. energy: -0.210 local terms energy: -140.459950 where: bonds (distance) C4'-P energy: -24.162 bonds (distance) P-C4' energy: -23.340 flat angles C4'-P-C4' energy: -31.695 flat angles P-C4'-P energy: -20.154 tors. eta vs tors. theta energy: -41.109 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: 344 Temperature: 0.950000 Total energy: -469.517117 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -469.517117 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -470.810100 (E_RNA) where: Base-Base interactions energy: -324.313 where: short stacking energy: -150.930 Base-Backbone interact. energy: 0.472 local terms energy: -146.969001 where: bonds (distance) C4'-P energy: -25.553 bonds (distance) P-C4' energy: -29.522 flat angles C4'-P-C4' energy: -26.933 flat angles P-C4'-P energy: -19.747 tors. eta vs tors. theta energy: -45.213 Dist. restrs. and SS energy: 1.293 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 344 Temperature: 1.000000 Total energy: -449.910312 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -449.910312 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -449.928059 (E_RNA) where: Base-Base interactions energy: -308.122 where: short stacking energy: -144.057 Base-Backbone interact. energy: -0.569 local terms energy: -141.237492 where: bonds (distance) C4'-P energy: -28.105 bonds (distance) P-C4' energy: -23.966 flat angles C4'-P-C4' energy: -26.711 flat angles P-C4'-P energy: -20.123 tors. eta vs tors. theta energy: -42.333 Dist. restrs. and SS energy: 0.018 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 344 Temperature: 1.050000 Total energy: -438.422761 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -438.422761 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -438.656764 (E_RNA) where: Base-Base interactions energy: -295.659 where: short stacking energy: -129.499 Base-Backbone interact. energy: -0.608 local terms energy: -142.390182 where: bonds (distance) C4'-P energy: -26.867 bonds (distance) P-C4' energy: -25.467 flat angles C4'-P-C4' energy: -26.672 flat angles P-C4'-P energy: -19.665 tors. eta vs tors. theta energy: -43.719 Dist. restrs. and SS energy: 0.234 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 344 Temperature: 1.100000 Total energy: -425.579396 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -425.579396 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -426.821331 (E_RNA) where: Base-Base interactions energy: -291.404 where: short stacking energy: -131.018 Base-Backbone interact. energy: -0.208 local terms energy: -135.209215 where: bonds (distance) C4'-P energy: -25.402 bonds (distance) P-C4' energy: -26.041 flat angles C4'-P-C4' energy: -26.894 flat angles P-C4'-P energy: -18.473 tors. eta vs tors. theta energy: -38.398 Dist. restrs. and SS energy: 1.242 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 344 Temperature: 1.150000 Total energy: -423.028993 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -423.028993 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -423.230851 (E_RNA) where: Base-Base interactions energy: -283.279 where: short stacking energy: -141.727 Base-Backbone interact. energy: -0.187 local terms energy: -139.765585 where: bonds (distance) C4'-P energy: -19.915 bonds (distance) P-C4' energy: -29.133 flat angles C4'-P-C4' energy: -26.436 flat angles P-C4'-P energy: -20.546 tors. eta vs tors. theta energy: -43.735 Dist. restrs. and SS energy: 0.202 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 344 Temperature: 1.200000 Total energy: -392.047871 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -392.047871 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -392.160127 (E_RNA) where: Base-Base interactions energy: -270.094 where: short stacking energy: -124.076 Base-Backbone interact. energy: 0.415 local terms energy: -122.480988 where: bonds (distance) C4'-P energy: -18.251 bonds (distance) P-C4' energy: -24.113 flat angles C4'-P-C4' energy: -31.151 flat angles P-C4'-P energy: -17.482 tors. eta vs tors. theta energy: -31.484 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: 9 ===================================== Write number: 344 Temperature: 1.250000 Total energy: -398.896554 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -398.896554 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -399.120743 (E_RNA) where: Base-Base interactions energy: -275.491 where: short stacking energy: -110.805 Base-Backbone interact. energy: -0.669 local terms energy: -122.961366 where: bonds (distance) C4'-P energy: -17.390 bonds (distance) P-C4' energy: -25.673 flat angles C4'-P-C4' energy: -24.489 flat angles P-C4'-P energy: -17.881 tors. eta vs tors. theta energy: -37.528 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: 9, replica: 4 ===================================== Write number: 344 Temperature: 1.300000 Total energy: -367.235423 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -367.235423 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -368.189954 (E_RNA) where: Base-Base interactions energy: -243.862 where: short stacking energy: -123.255 Base-Backbone interact. energy: -0.265 local terms energy: -124.063397 where: bonds (distance) C4'-P energy: -22.515 bonds (distance) P-C4' energy: -25.965 flat angles C4'-P-C4' energy: -24.032 flat angles P-C4'-P energy: -15.996 tors. eta vs tors. theta energy: -35.556 Dist. restrs. and SS energy: 0.955 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 344 Temperature: 1.350000 Total energy: -337.154065 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -337.154065 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -339.413611 (E_RNA) where: Base-Base interactions energy: -226.896 where: short stacking energy: -97.556 Base-Backbone interact. energy: -0.102 local terms energy: -112.415442 where: bonds (distance) C4'-P energy: -23.131 bonds (distance) P-C4' energy: -19.710 flat angles C4'-P-C4' energy: -24.088 flat angles P-C4'-P energy: -20.071 tors. eta vs tors. theta energy: -25.416 Dist. restrs. and SS energy: 2.260 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 345 Temperature: 0.900000 Total energy: -479.165835 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -479.165835 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.214488 (E_RNA) where: Base-Base interactions energy: -326.553 where: short stacking energy: -138.810 Base-Backbone interact. energy: -0.424 local terms energy: -152.237319 where: bonds (distance) C4'-P energy: -27.226 bonds (distance) P-C4' energy: -31.514 flat angles C4'-P-C4' energy: -29.854 flat angles P-C4'-P energy: -23.102 tors. eta vs tors. theta energy: -40.541 Dist. restrs. and SS energy: 0.049 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 345 Temperature: 0.950000 Total energy: -459.430353 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -459.430353 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -459.573236 (E_RNA) where: Base-Base interactions energy: -311.355 where: short stacking energy: -130.874 Base-Backbone interact. energy: -0.004 local terms energy: -148.214461 where: bonds (distance) C4'-P energy: -27.592 bonds (distance) P-C4' energy: -27.110 flat angles C4'-P-C4' energy: -29.461 flat angles P-C4'-P energy: -24.653 tors. eta vs tors. theta energy: -39.399 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: 7 ===================================== Write number: 345 Temperature: 1.000000 Total energy: -458.065033 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -458.065033 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -458.392790 (E_RNA) where: Base-Base interactions energy: -310.825 where: short stacking energy: -134.310 Base-Backbone interact. energy: 0.901 local terms energy: -148.468218 where: bonds (distance) C4'-P energy: -26.938 bonds (distance) P-C4' energy: -25.817 flat angles C4'-P-C4' energy: -29.021 flat angles P-C4'-P energy: -24.272 tors. eta vs tors. theta energy: -42.421 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: 5 ===================================== Write number: 345 Temperature: 1.050000 Total energy: -449.498746 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -449.498746 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -451.580277 (E_RNA) where: Base-Base interactions energy: -310.827 where: short stacking energy: -141.681 Base-Backbone interact. energy: -0.004 local terms energy: -140.749858 where: bonds (distance) C4'-P energy: -23.684 bonds (distance) P-C4' energy: -21.267 flat angles C4'-P-C4' energy: -30.215 flat angles P-C4'-P energy: -23.814 tors. eta vs tors. theta energy: -41.769 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: 5, replica: 6 ===================================== Write number: 345 Temperature: 1.100000 Total energy: -442.833041 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -442.833041 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -443.464438 (E_RNA) where: Base-Base interactions energy: -301.768 where: short stacking energy: -137.446 Base-Backbone interact. energy: -0.581 local terms energy: -141.115622 where: bonds (distance) C4'-P energy: -25.743 bonds (distance) P-C4' energy: -26.072 flat angles C4'-P-C4' energy: -25.642 flat angles P-C4'-P energy: -19.509 tors. eta vs tors. theta energy: -44.149 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: 6, replica: 8 ===================================== Write number: 345 Temperature: 1.150000 Total energy: -416.260790 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -416.260790 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -418.703412 (E_RNA) where: Base-Base interactions energy: -297.203 where: short stacking energy: -125.836 Base-Backbone interact. energy: -0.783 local terms energy: -120.717120 where: bonds (distance) C4'-P energy: -25.856 bonds (distance) P-C4' energy: -28.915 flat angles C4'-P-C4' energy: -24.703 flat angles P-C4'-P energy: -2.522 tors. eta vs tors. theta energy: -38.721 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: 7, replica: 1 ===================================== Write number: 345 Temperature: 1.200000 Total energy: -413.342381 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -413.342381 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -413.482260 (E_RNA) where: Base-Base interactions energy: -286.846 where: short stacking energy: -117.387 Base-Backbone interact. energy: -0.033 local terms energy: -126.603292 where: bonds (distance) C4'-P energy: -18.958 bonds (distance) P-C4' energy: -24.087 flat angles C4'-P-C4' energy: -28.336 flat angles P-C4'-P energy: -18.241 tors. eta vs tors. theta energy: -36.981 Dist. restrs. and SS energy: 0.140 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 345 Temperature: 1.250000 Total energy: -380.020889 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -380.020889 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -380.126252 (E_RNA) where: Base-Base interactions energy: -253.485 where: short stacking energy: -134.564 Base-Backbone interact. energy: -0.013 local terms energy: -126.628241 where: bonds (distance) C4'-P energy: -18.580 bonds (distance) P-C4' energy: -23.528 flat angles C4'-P-C4' energy: -26.966 flat angles P-C4'-P energy: -19.639 tors. eta vs tors. theta energy: -37.915 Dist. restrs. and SS energy: 0.105 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 345 Temperature: 1.300000 Total energy: -374.633809 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -374.633809 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -374.980899 (E_RNA) where: Base-Base interactions energy: -269.074 where: short stacking energy: -129.912 Base-Backbone interact. energy: 2.079 local terms energy: -107.985100 where: bonds (distance) C4'-P energy: -17.533 bonds (distance) P-C4' energy: -16.187 flat angles C4'-P-C4' energy: -23.075 flat angles P-C4'-P energy: -18.652 tors. eta vs tors. theta energy: -32.539 Dist. restrs. and SS energy: 0.347 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 345 Temperature: 1.350000 Total energy: -355.560850 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -355.560850 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -355.815651 (E_RNA) where: Base-Base interactions energy: -230.468 where: short stacking energy: -104.076 Base-Backbone interact. energy: -0.401 local terms energy: -124.946539 where: bonds (distance) C4'-P energy: -24.366 bonds (distance) P-C4' energy: -27.612 flat angles C4'-P-C4' energy: -27.025 flat angles P-C4'-P energy: -16.853 tors. eta vs tors. theta energy: -29.090 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: 2 ===================================== Write number: 346 Temperature: 0.900000 Total energy: -466.068066 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -466.068066 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -466.167549 (E_RNA) where: Base-Base interactions energy: -318.688 where: short stacking energy: -141.457 Base-Backbone interact. energy: -0.031 local terms energy: -147.448702 where: bonds (distance) C4'-P energy: -23.125 bonds (distance) P-C4' energy: -28.055 flat angles C4'-P-C4' energy: -30.773 flat angles P-C4'-P energy: -21.418 tors. eta vs tors. theta energy: -44.078 Dist. restrs. and SS energy: 0.099 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 346 Temperature: 0.950000 Total energy: -476.608120 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.608120 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -476.751829 (E_RNA) where: Base-Base interactions energy: -327.909 where: short stacking energy: -141.584 Base-Backbone interact. energy: 2.011 local terms energy: -150.853926 where: bonds (distance) C4'-P energy: -29.046 bonds (distance) P-C4' energy: -28.496 flat angles C4'-P-C4' energy: -29.870 flat angles P-C4'-P energy: -22.645 tors. eta vs tors. theta energy: -40.797 Dist. restrs. and SS energy: 0.144 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 346 Temperature: 1.000000 Total energy: -449.841843 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -449.841843 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -450.140529 (E_RNA) where: Base-Base interactions energy: -299.359 where: short stacking energy: -149.100 Base-Backbone interact. energy: -0.158 local terms energy: -150.623447 where: bonds (distance) C4'-P energy: -29.400 bonds (distance) P-C4' energy: -29.267 flat angles C4'-P-C4' energy: -31.296 flat angles P-C4'-P energy: -15.354 tors. eta vs tors. theta energy: -45.307 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: 7 ===================================== Write number: 346 Temperature: 1.050000 Total energy: -448.569401 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -448.569401 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -450.387868 (E_RNA) where: Base-Base interactions energy: -309.036 where: short stacking energy: -150.271 Base-Backbone interact. energy: -0.021 local terms energy: -141.330212 where: bonds (distance) C4'-P energy: -17.027 bonds (distance) P-C4' energy: -26.289 flat angles C4'-P-C4' energy: -30.135 flat angles P-C4'-P energy: -20.283 tors. eta vs tors. theta energy: -47.596 Dist. restrs. and SS energy: 1.818 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 346 Temperature: 1.100000 Total energy: -423.743847 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -423.743847 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -423.783291 (E_RNA) where: Base-Base interactions energy: -284.542 where: short stacking energy: -132.037 Base-Backbone interact. energy: -0.171 local terms energy: -139.070760 where: bonds (distance) C4'-P energy: -24.702 bonds (distance) P-C4' energy: -26.293 flat angles C4'-P-C4' energy: -28.328 flat angles P-C4'-P energy: -17.103 tors. eta vs tors. theta energy: -42.644 Dist. restrs. and SS energy: 0.039 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 346 Temperature: 1.150000 Total energy: -414.904076 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -414.904076 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -415.134446 (E_RNA) where: Base-Base interactions energy: -286.026 where: short stacking energy: -129.087 Base-Backbone interact. energy: -0.169 local terms energy: -128.939665 where: bonds (distance) C4'-P energy: -17.653 bonds (distance) P-C4' energy: -24.800 flat angles C4'-P-C4' energy: -29.782 flat angles P-C4'-P energy: -15.956 tors. eta vs tors. theta energy: -40.749 Dist. restrs. and SS energy: 0.230 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 346 Temperature: 1.200000 Total energy: -377.354706 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -377.354706 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -377.817108 (E_RNA) where: Base-Base interactions energy: -252.423 where: short stacking energy: -107.490 Base-Backbone interact. energy: -0.399 local terms energy: -124.995871 where: bonds (distance) C4'-P energy: -26.420 bonds (distance) P-C4' energy: -21.101 flat angles C4'-P-C4' energy: -26.386 flat angles P-C4'-P energy: -19.603 tors. eta vs tors. theta energy: -31.485 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: 8, replica: 1 ===================================== Write number: 346 Temperature: 1.250000 Total energy: -394.089643 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -394.089643 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -394.145078 (E_RNA) where: Base-Base interactions energy: -277.122 where: short stacking energy: -131.429 Base-Backbone interact. energy: -0.663 local terms energy: -116.359734 where: bonds (distance) C4'-P energy: -21.889 bonds (distance) P-C4' energy: -13.063 flat angles C4'-P-C4' energy: -28.962 flat angles P-C4'-P energy: -12.627 tors. eta vs tors. theta energy: -39.819 Dist. restrs. and SS energy: 0.055 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 346 Temperature: 1.300000 Total energy: -350.262790 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -350.262790 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -351.544777 (E_RNA) where: Base-Base interactions energy: -234.850 where: short stacking energy: -105.085 Base-Backbone interact. energy: -0.382 local terms energy: -116.312624 where: bonds (distance) C4'-P energy: -28.323 bonds (distance) P-C4' energy: -22.561 flat angles C4'-P-C4' energy: -19.008 flat angles P-C4'-P energy: -16.351 tors. eta vs tors. theta energy: -30.069 Dist. restrs. and SS energy: 1.282 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 346 Temperature: 1.350000 Total energy: -344.160569 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -344.160569 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -344.969409 (E_RNA) where: Base-Base interactions energy: -230.598 where: short stacking energy: -109.917 Base-Backbone interact. energy: -1.276 local terms energy: -113.095666 where: bonds (distance) C4'-P energy: -23.932 bonds (distance) P-C4' energy: -23.751 flat angles C4'-P-C4' energy: -17.535 flat angles P-C4'-P energy: -13.493 tors. eta vs tors. theta energy: -34.384 Dist. restrs. and SS energy: 0.809 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 347 Temperature: 0.900000 Total energy: -460.982395 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -460.982395 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -461.085452 (E_RNA) where: Base-Base interactions energy: -313.422 where: short stacking energy: -151.627 Base-Backbone interact. energy: -1.105 local terms energy: -146.558588 where: bonds (distance) C4'-P energy: -21.243 bonds (distance) P-C4' energy: -23.704 flat angles C4'-P-C4' energy: -33.846 flat angles P-C4'-P energy: -24.138 tors. eta vs tors. theta energy: -43.629 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: 10 ===================================== Write number: 347 Temperature: 0.950000 Total energy: -453.738766 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -453.738766 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -453.932039 (E_RNA) where: Base-Base interactions energy: -314.035 where: short stacking energy: -139.604 Base-Backbone interact. energy: -0.174 local terms energy: -139.723608 where: bonds (distance) C4'-P energy: -26.399 bonds (distance) P-C4' energy: -23.978 flat angles C4'-P-C4' energy: -29.470 flat angles P-C4'-P energy: -18.630 tors. eta vs tors. theta energy: -41.247 Dist. restrs. and SS energy: 0.193 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 347 Temperature: 1.000000 Total energy: -455.464480 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -455.464480 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -456.378492 (E_RNA) where: Base-Base interactions energy: -316.081 where: short stacking energy: -145.457 Base-Backbone interact. energy: -0.033 local terms energy: -140.264400 where: bonds (distance) C4'-P energy: -21.562 bonds (distance) P-C4' energy: -27.005 flat angles C4'-P-C4' energy: -31.287 flat angles P-C4'-P energy: -19.760 tors. eta vs tors. theta energy: -40.650 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: 4, replica: 8 ===================================== Write number: 347 Temperature: 1.050000 Total energy: -448.130872 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -448.130872 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -448.160954 (E_RNA) where: Base-Base interactions energy: -301.795 where: short stacking energy: -139.847 Base-Backbone interact. energy: 1.216 local terms energy: -147.582260 where: bonds (distance) C4'-P energy: -27.575 bonds (distance) P-C4' energy: -28.907 flat angles C4'-P-C4' energy: -25.709 flat angles P-C4'-P energy: -23.737 tors. eta vs tors. theta energy: -41.654 Dist. restrs. and SS energy: 0.030 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 347 Temperature: 1.100000 Total energy: -429.893135 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -429.893135 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -430.054139 (E_RNA) where: Base-Base interactions energy: -288.057 where: short stacking energy: -130.042 Base-Backbone interact. energy: -0.752 local terms energy: -141.244861 where: bonds (distance) C4'-P energy: -21.817 bonds (distance) P-C4' energy: -27.867 flat angles C4'-P-C4' energy: -29.487 flat angles P-C4'-P energy: -21.000 tors. eta vs tors. theta energy: -41.074 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: 6, replica: 6 ===================================== Write number: 347 Temperature: 1.150000 Total energy: -430.096579 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -430.096579 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -430.204573 (E_RNA) where: Base-Base interactions energy: -281.714 where: short stacking energy: -132.170 Base-Backbone interact. energy: -0.299 local terms energy: -148.191611 where: bonds (distance) C4'-P energy: -30.180 bonds (distance) P-C4' energy: -28.777 flat angles C4'-P-C4' energy: -29.845 flat angles P-C4'-P energy: -16.912 tors. eta vs tors. theta energy: -42.477 Dist. restrs. and SS energy: 0.108 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 347 Temperature: 1.200000 Total energy: -378.211333 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -378.211333 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -378.463952 (E_RNA) where: Base-Base interactions energy: -253.960 where: short stacking energy: -119.563 Base-Backbone interact. energy: -0.050 local terms energy: -124.454056 where: bonds (distance) C4'-P energy: -20.996 bonds (distance) P-C4' energy: -30.603 flat angles C4'-P-C4' energy: -29.103 flat angles P-C4'-P energy: -13.171 tors. eta vs tors. theta energy: -30.580 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: 1 ===================================== Write number: 347 Temperature: 1.250000 Total energy: -356.146980 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -356.146980 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -358.725283 (E_RNA) where: Base-Base interactions energy: -248.384 where: short stacking energy: -101.989 Base-Backbone interact. energy: -0.406 local terms energy: -109.935255 where: bonds (distance) C4'-P energy: -26.505 bonds (distance) P-C4' energy: -17.046 flat angles C4'-P-C4' energy: -20.300 flat angles P-C4'-P energy: -19.176 tors. eta vs tors. theta energy: -26.908 Dist. restrs. and SS energy: 2.578 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 347 Temperature: 1.300000 Total energy: -355.689387 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -355.689387 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -356.289918 (E_RNA) where: Base-Base interactions energy: -237.440 where: short stacking energy: -114.680 Base-Backbone interact. energy: -0.253 local terms energy: -118.597245 where: bonds (distance) C4'-P energy: -18.740 bonds (distance) P-C4' energy: -19.400 flat angles C4'-P-C4' energy: -27.969 flat angles P-C4'-P energy: -19.176 tors. eta vs tors. theta energy: -33.312 Dist. restrs. and SS energy: 0.601 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 347 Temperature: 1.350000 Total energy: -335.558716 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -335.558716 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -335.752920 (E_RNA) where: Base-Base interactions energy: -228.439 where: short stacking energy: -103.063 Base-Backbone interact. energy: -0.126 local terms energy: -107.187909 where: bonds (distance) C4'-P energy: -20.540 bonds (distance) P-C4' energy: -19.111 flat angles C4'-P-C4' energy: -21.649 flat angles P-C4'-P energy: -16.140 tors. eta vs tors. theta energy: -29.748 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: 10 ===================================== Write number: 348 Temperature: 0.900000 Total energy: -479.906321 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -479.906321 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.075175 (E_RNA) where: Base-Base interactions energy: -334.800 where: short stacking energy: -147.631 Base-Backbone interact. energy: -0.657 local terms energy: -144.618209 where: bonds (distance) C4'-P energy: -27.351 bonds (distance) P-C4' energy: -23.915 flat angles C4'-P-C4' energy: -30.827 flat angles P-C4'-P energy: -21.912 tors. eta vs tors. theta energy: -40.613 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: 2 ===================================== Write number: 348 Temperature: 0.950000 Total energy: -458.655294 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -458.655294 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -459.407123 (E_RNA) where: Base-Base interactions energy: -316.270 where: short stacking energy: -150.241 Base-Backbone interact. energy: -0.122 local terms energy: -143.015303 where: bonds (distance) C4'-P energy: -25.298 bonds (distance) P-C4' energy: -20.423 flat angles C4'-P-C4' energy: -29.663 flat angles P-C4'-P energy: -24.237 tors. eta vs tors. theta energy: -43.395 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: 3, replica: 8 ===================================== Write number: 348 Temperature: 1.000000 Total energy: -454.494953 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -454.494953 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -454.835527 (E_RNA) where: Base-Base interactions energy: -314.434 where: short stacking energy: -143.867 Base-Backbone interact. energy: -0.321 local terms energy: -140.080043 where: bonds (distance) C4'-P energy: -27.350 bonds (distance) P-C4' energy: -27.404 flat angles C4'-P-C4' energy: -28.942 flat angles P-C4'-P energy: -14.093 tors. eta vs tors. theta energy: -42.290 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: 4, replica: 5 ===================================== Write number: 348 Temperature: 1.050000 Total energy: -452.354072 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -452.354072 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -452.526057 (E_RNA) where: Base-Base interactions energy: -324.045 where: short stacking energy: -134.794 Base-Backbone interact. energy: -0.971 local terms energy: -127.510397 where: bonds (distance) C4'-P energy: -19.212 bonds (distance) P-C4' energy: -23.612 flat angles C4'-P-C4' energy: -24.970 flat angles P-C4'-P energy: -22.701 tors. eta vs tors. theta energy: -37.016 Dist. restrs. and SS energy: 0.172 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 348 Temperature: 1.100000 Total energy: -432.228710 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -432.228710 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -432.510440 (E_RNA) where: Base-Base interactions energy: -292.440 where: short stacking energy: -143.560 Base-Backbone interact. energy: -0.606 local terms energy: -139.463922 where: bonds (distance) C4'-P energy: -16.426 bonds (distance) P-C4' energy: -30.192 flat angles C4'-P-C4' energy: -31.933 flat angles P-C4'-P energy: -19.225 tors. eta vs tors. theta energy: -41.688 Dist. restrs. and SS energy: 0.282 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 348 Temperature: 1.150000 Total energy: -421.614369 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -421.614369 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -422.083891 (E_RNA) where: Base-Base interactions energy: -286.866 where: short stacking energy: -130.856 Base-Backbone interact. energy: -0.303 local terms energy: -134.914068 where: bonds (distance) C4'-P energy: -22.823 bonds (distance) P-C4' energy: -20.054 flat angles C4'-P-C4' energy: -31.097 flat angles P-C4'-P energy: -18.203 tors. eta vs tors. theta energy: -42.738 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: 348 Temperature: 1.200000 Total energy: -374.385702 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -374.385702 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -374.839647 (E_RNA) where: Base-Base interactions energy: -251.861 where: short stacking energy: -122.087 Base-Backbone interact. energy: -1.141 local terms energy: -121.837716 where: bonds (distance) C4'-P energy: -17.838 bonds (distance) P-C4' energy: -27.910 flat angles C4'-P-C4' energy: -23.564 flat angles P-C4'-P energy: -19.600 tors. eta vs tors. theta energy: -32.926 Dist. restrs. and SS energy: 0.454 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 348 Temperature: 1.250000 Total energy: -391.050353 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -391.050353 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -391.360721 (E_RNA) where: Base-Base interactions energy: -275.282 where: short stacking energy: -129.631 Base-Backbone interact. energy: -0.877 local terms energy: -115.201631 where: bonds (distance) C4'-P energy: -11.574 bonds (distance) P-C4' energy: -16.617 flat angles C4'-P-C4' energy: -30.124 flat angles P-C4'-P energy: -17.802 tors. eta vs tors. theta energy: -39.085 Dist. restrs. and SS energy: 0.310 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 348 Temperature: 1.300000 Total energy: -355.914927 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -355.914927 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -356.285462 (E_RNA) where: Base-Base interactions energy: -237.016 where: short stacking energy: -110.392 Base-Backbone interact. energy: -0.476 local terms energy: -118.793503 where: bonds (distance) C4'-P energy: -25.110 bonds (distance) P-C4' energy: -24.890 flat angles C4'-P-C4' energy: -22.217 flat angles P-C4'-P energy: -19.841 tors. eta vs tors. theta energy: -26.735 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: 9 ===================================== Write number: 348 Temperature: 1.350000 Total energy: -336.837508 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -336.837508 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -337.702951 (E_RNA) where: Base-Base interactions energy: -219.494 where: short stacking energy: -99.110 Base-Backbone interact. energy: -0.846 local terms energy: -117.362918 where: bonds (distance) C4'-P energy: -24.234 bonds (distance) P-C4' energy: -24.893 flat angles C4'-P-C4' energy: -26.558 flat angles P-C4'-P energy: -17.455 tors. eta vs tors. theta energy: -24.223 Dist. restrs. and SS energy: 0.865 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 349 Temperature: 0.900000 Total energy: -473.550872 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -473.550872 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -473.830888 (E_RNA) where: Base-Base interactions energy: -333.100 where: short stacking energy: -143.096 Base-Backbone interact. energy: -0.121 local terms energy: -140.609950 where: bonds (distance) C4'-P energy: -22.668 bonds (distance) P-C4' energy: -27.311 flat angles C4'-P-C4' energy: -30.604 flat angles P-C4'-P energy: -21.058 tors. eta vs tors. theta energy: -38.969 Dist. restrs. and SS energy: 0.280 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 349 Temperature: 0.950000 Total energy: -459.838990 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -459.838990 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -459.972749 (E_RNA) where: Base-Base interactions energy: -318.591 where: short stacking energy: -131.552 Base-Backbone interact. energy: -0.460 local terms energy: -140.921414 where: bonds (distance) C4'-P energy: -24.718 bonds (distance) P-C4' energy: -29.035 flat angles C4'-P-C4' energy: -29.799 flat angles P-C4'-P energy: -19.113 tors. eta vs tors. theta energy: -38.256 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: 2 ===================================== Write number: 349 Temperature: 1.000000 Total energy: -456.745067 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -456.745067 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -456.915608 (E_RNA) where: Base-Base interactions energy: -315.673 where: short stacking energy: -133.653 Base-Backbone interact. energy: -0.002 local terms energy: -141.240434 where: bonds (distance) C4'-P energy: -29.317 bonds (distance) P-C4' energy: -23.580 flat angles C4'-P-C4' energy: -26.224 flat angles P-C4'-P energy: -19.050 tors. eta vs tors. theta energy: -43.069 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: 5 ===================================== Write number: 349 Temperature: 1.050000 Total energy: -448.008136 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -448.008136 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -450.622833 (E_RNA) where: Base-Base interactions energy: -306.852 where: short stacking energy: -139.659 Base-Backbone interact. energy: -0.017 local terms energy: -143.754023 where: bonds (distance) C4'-P energy: -25.753 bonds (distance) P-C4' energy: -31.004 flat angles C4'-P-C4' energy: -26.496 flat angles P-C4'-P energy: -20.897 tors. eta vs tors. theta energy: -39.604 Dist. restrs. and SS energy: 2.615 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 349 Temperature: 1.100000 Total energy: -436.732625 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -436.732625 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -436.881366 (E_RNA) where: Base-Base interactions energy: -292.318 where: short stacking energy: -138.318 Base-Backbone interact. energy: -0.363 local terms energy: -144.200984 where: bonds (distance) C4'-P energy: -23.734 bonds (distance) P-C4' energy: -24.219 flat angles C4'-P-C4' energy: -29.730 flat angles P-C4'-P energy: -24.080 tors. eta vs tors. theta energy: -42.439 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: 349 Temperature: 1.150000 Total energy: -390.098616 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -390.098616 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -390.905174 (E_RNA) where: Base-Base interactions energy: -261.886 where: short stacking energy: -123.550 Base-Backbone interact. energy: -0.259 local terms energy: -128.760444 where: bonds (distance) C4'-P energy: -25.060 bonds (distance) P-C4' energy: -24.887 flat angles C4'-P-C4' energy: -22.909 flat angles P-C4'-P energy: -18.287 tors. eta vs tors. theta energy: -37.618 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: 7 ===================================== Write number: 349 Temperature: 1.200000 Total energy: -420.748882 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -420.748882 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -421.215758 (E_RNA) where: Base-Base interactions energy: -286.804 where: short stacking energy: -141.349 Base-Backbone interact. energy: 1.220 local terms energy: -135.631413 where: bonds (distance) C4'-P energy: -24.003 bonds (distance) P-C4' energy: -26.084 flat angles C4'-P-C4' energy: -28.690 flat angles P-C4'-P energy: -14.325 tors. eta vs tors. theta energy: -42.530 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: 349 Temperature: 1.250000 Total energy: -357.674561 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -357.674561 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -357.924513 (E_RNA) where: Base-Base interactions energy: -237.895 where: short stacking energy: -112.995 Base-Backbone interact. energy: -0.634 local terms energy: -119.395273 where: bonds (distance) C4'-P energy: -24.350 bonds (distance) P-C4' energy: -21.667 flat angles C4'-P-C4' energy: -26.151 flat angles P-C4'-P energy: -13.883 tors. eta vs tors. theta energy: -33.345 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: 4 ===================================== Write number: 349 Temperature: 1.300000 Total energy: -369.660950 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -369.660950 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -370.767195 (E_RNA) where: Base-Base interactions energy: -253.938 where: short stacking energy: -113.142 Base-Backbone interact. energy: -0.483 local terms energy: -116.346630 where: bonds (distance) C4'-P energy: -19.667 bonds (distance) P-C4' energy: -18.874 flat angles C4'-P-C4' energy: -26.376 flat angles P-C4'-P energy: -12.616 tors. eta vs tors. theta energy: -38.814 Dist. restrs. and SS energy: 1.106 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 349 Temperature: 1.350000 Total energy: -342.582240 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -342.582240 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -343.321754 (E_RNA) where: Base-Base interactions energy: -228.016 where: short stacking energy: -107.420 Base-Backbone interact. energy: -0.970 local terms energy: -114.335551 where: bonds (distance) C4'-P energy: -21.441 bonds (distance) P-C4' energy: -25.314 flat angles C4'-P-C4' energy: -26.029 flat angles P-C4'-P energy: -11.147 tors. eta vs tors. theta energy: -30.405 Dist. restrs. and SS energy: 0.740 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 350 Temperature: 0.900000 Total energy: -485.314318 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.314318 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.516000 (E_RNA) where: Base-Base interactions energy: -330.586 where: short stacking energy: -145.844 Base-Backbone interact. energy: -0.189 local terms energy: -154.741566 where: bonds (distance) C4'-P energy: -26.967 bonds (distance) P-C4' energy: -31.112 flat angles C4'-P-C4' energy: -33.499 flat angles P-C4'-P energy: -21.820 tors. eta vs tors. theta energy: -41.344 Dist. restrs. and SS energy: 0.202 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 350 Temperature: 0.950000 Total energy: -461.805367 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -461.805367 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -462.034050 (E_RNA) where: Base-Base interactions energy: -323.109 where: short stacking energy: -136.540 Base-Backbone interact. energy: -0.120 local terms energy: -138.805579 where: bonds (distance) C4'-P energy: -27.380 bonds (distance) P-C4' energy: -24.550 flat angles C4'-P-C4' energy: -28.229 flat angles P-C4'-P energy: -20.727 tors. eta vs tors. theta energy: -37.920 Dist. restrs. and SS energy: 0.229 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 350 Temperature: 1.000000 Total energy: -437.973660 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -437.973660 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -438.057209 (E_RNA) where: Base-Base interactions energy: -302.350 where: short stacking energy: -148.350 Base-Backbone interact. energy: 1.218 local terms energy: -136.925293 where: bonds (distance) C4'-P energy: -21.753 bonds (distance) P-C4' energy: -29.689 flat angles C4'-P-C4' energy: -26.771 flat angles P-C4'-P energy: -18.885 tors. eta vs tors. theta energy: -39.827 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: 2 ===================================== Write number: 350 Temperature: 1.050000 Total energy: -441.120144 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -441.120144 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -441.453365 (E_RNA) where: Base-Base interactions energy: -306.533 where: short stacking energy: -135.975 Base-Backbone interact. energy: -0.677 local terms energy: -134.242500 where: bonds (distance) C4'-P energy: -24.016 bonds (distance) P-C4' energy: -26.479 flat angles C4'-P-C4' energy: -24.614 flat angles P-C4'-P energy: -20.471 tors. eta vs tors. theta energy: -38.663 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: 6 ===================================== Write number: 350 Temperature: 1.100000 Total energy: -435.743507 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -435.743507 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -435.873781 (E_RNA) where: Base-Base interactions energy: -292.494 where: short stacking energy: -129.409 Base-Backbone interact. energy: 1.861 local terms energy: -145.240837 where: bonds (distance) C4'-P energy: -29.086 bonds (distance) P-C4' energy: -26.809 flat angles C4'-P-C4' energy: -29.934 flat angles P-C4'-P energy: -20.257 tors. eta vs tors. theta energy: -39.155 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: 1 ===================================== Write number: 350 Temperature: 1.150000 Total energy: -391.125525 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -391.125525 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -392.135776 (E_RNA) where: Base-Base interactions energy: -261.774 where: short stacking energy: -125.807 Base-Backbone interact. energy: -0.041 local terms energy: -130.321222 where: bonds (distance) C4'-P energy: -21.894 bonds (distance) P-C4' energy: -22.592 flat angles C4'-P-C4' energy: -26.479 flat angles P-C4'-P energy: -21.589 tors. eta vs tors. theta energy: -37.768 Dist. restrs. and SS energy: 1.010 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 350 Temperature: 1.200000 Total energy: -419.679914 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -419.679914 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -419.730329 (E_RNA) where: Base-Base interactions energy: -286.472 where: short stacking energy: -121.127 Base-Backbone interact. energy: -0.429 local terms energy: -132.828465 where: bonds (distance) C4'-P energy: -22.663 bonds (distance) P-C4' energy: -30.416 flat angles C4'-P-C4' energy: -27.852 flat angles P-C4'-P energy: -18.077 tors. eta vs tors. theta energy: -33.821 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: 3 ===================================== Write number: 350 Temperature: 1.250000 Total energy: -378.554623 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -378.554623 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -380.272203 (E_RNA) where: Base-Base interactions energy: -271.250 where: short stacking energy: -111.840 Base-Backbone interact. energy: -0.221 local terms energy: -108.800290 where: bonds (distance) C4'-P energy: -19.112 bonds (distance) P-C4' energy: -19.111 flat angles C4'-P-C4' energy: -21.842 flat angles P-C4'-P energy: -15.459 tors. eta vs tors. theta energy: -33.277 Dist. restrs. and SS energy: 1.718 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 350 Temperature: 1.300000 Total energy: -365.408915 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -365.408915 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -365.712287 (E_RNA) where: Base-Base interactions energy: -252.987 where: short stacking energy: -123.291 Base-Backbone interact. energy: -0.338 local terms energy: -112.386987 where: bonds (distance) C4'-P energy: -14.857 bonds (distance) P-C4' energy: -21.748 flat angles C4'-P-C4' energy: -26.708 flat angles P-C4'-P energy: -17.317 tors. eta vs tors. theta energy: -31.757 Dist. restrs. and SS energy: 0.303 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 350 Temperature: 1.350000 Total energy: -355.338699 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -355.338699 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -356.044422 (E_RNA) where: Base-Base interactions energy: -242.419 where: short stacking energy: -111.443 Base-Backbone interact. energy: -0.977 local terms energy: -112.648916 where: bonds (distance) C4'-P energy: -20.313 bonds (distance) P-C4' energy: -24.721 flat angles C4'-P-C4' energy: -24.505 flat angles P-C4'-P energy: -16.337 tors. eta vs tors. theta energy: -26.772 Dist. restrs. and SS energy: 0.706 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 351 Temperature: 0.900000 Total energy: -478.114003 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -478.114003 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.313591 (E_RNA) where: Base-Base interactions energy: -336.536 where: short stacking energy: -143.775 Base-Backbone interact. energy: -0.207 local terms energy: -141.570494 where: bonds (distance) C4'-P energy: -26.522 bonds (distance) P-C4' energy: -29.212 flat angles C4'-P-C4' energy: -24.834 flat angles P-C4'-P energy: -19.412 tors. eta vs tors. theta energy: -41.590 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: 2, replica: 8 ===================================== Write number: 351 Temperature: 0.950000 Total energy: -458.454589 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -458.454589 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -458.497166 (E_RNA) where: Base-Base interactions energy: -322.567 where: short stacking energy: -142.283 Base-Backbone interact. energy: -0.031 local terms energy: -135.899247 where: bonds (distance) C4'-P energy: -25.571 bonds (distance) P-C4' energy: -26.613 flat angles C4'-P-C4' energy: -30.643 flat angles P-C4'-P energy: -10.828 tors. eta vs tors. theta energy: -42.244 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: 351 Temperature: 1.000000 Total energy: -454.765229 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -454.765229 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -457.044769 (E_RNA) where: Base-Base interactions energy: -308.738 where: short stacking energy: -138.749 Base-Backbone interact. energy: -0.001 local terms energy: -148.305751 where: bonds (distance) C4'-P energy: -24.287 bonds (distance) P-C4' energy: -30.006 flat angles C4'-P-C4' energy: -29.842 flat angles P-C4'-P energy: -20.135 tors. eta vs tors. theta energy: -44.037 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: 4, replica: 6 ===================================== Write number: 351 Temperature: 1.050000 Total energy: -453.112882 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -453.112882 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -453.219906 (E_RNA) where: Base-Base interactions energy: -311.278 where: short stacking energy: -132.254 Base-Backbone interact. energy: -0.150 local terms energy: -141.791646 where: bonds (distance) C4'-P energy: -27.969 bonds (distance) P-C4' energy: -21.886 flat angles C4'-P-C4' energy: -28.818 flat angles P-C4'-P energy: -20.907 tors. eta vs tors. theta energy: -42.213 Dist. restrs. and SS energy: 0.107 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 351 Temperature: 1.100000 Total energy: -438.355056 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -438.355056 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -438.710493 (E_RNA) where: Base-Base interactions energy: -298.432 where: short stacking energy: -145.697 Base-Backbone interact. energy: -0.420 local terms energy: -139.858373 where: bonds (distance) C4'-P energy: -18.942 bonds (distance) P-C4' energy: -26.649 flat angles C4'-P-C4' energy: -28.765 flat angles P-C4'-P energy: -22.536 tors. eta vs tors. theta energy: -42.966 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: 6, replica: 7 ===================================== Write number: 351 Temperature: 1.150000 Total energy: -426.077926 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -426.077926 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -426.422779 (E_RNA) where: Base-Base interactions energy: -282.009 where: short stacking energy: -127.776 Base-Backbone interact. energy: -0.077 local terms energy: -144.337228 where: bonds (distance) C4'-P energy: -24.768 bonds (distance) P-C4' energy: -23.691 flat angles C4'-P-C4' energy: -28.912 flat angles P-C4'-P energy: -22.592 tors. eta vs tors. theta energy: -44.373 Dist. restrs. and SS energy: 0.345 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 351 Temperature: 1.200000 Total energy: -380.464539 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -380.464539 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -382.223397 (E_RNA) where: Base-Base interactions energy: -251.832 where: short stacking energy: -104.561 Base-Backbone interact. energy: -0.950 local terms energy: -129.440792 where: bonds (distance) C4'-P energy: -24.338 bonds (distance) P-C4' energy: -27.785 flat angles C4'-P-C4' energy: -21.937 flat angles P-C4'-P energy: -20.490 tors. eta vs tors. theta energy: -34.892 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: 8, replica: 9 ===================================== Write number: 351 Temperature: 1.250000 Total energy: -369.573609 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -369.573609 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -372.230647 (E_RNA) where: Base-Base interactions energy: -241.763 where: short stacking energy: -106.613 Base-Backbone interact. energy: -1.264 local terms energy: -129.202975 where: bonds (distance) C4'-P energy: -27.122 bonds (distance) P-C4' energy: -26.025 flat angles C4'-P-C4' energy: -28.290 flat angles P-C4'-P energy: -17.629 tors. eta vs tors. theta energy: -30.137 Dist. restrs. and SS energy: 2.657 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 351 Temperature: 1.300000 Total energy: -370.925116 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -370.925116 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -371.821079 (E_RNA) where: Base-Base interactions energy: -245.961 where: short stacking energy: -100.639 Base-Backbone interact. energy: -0.445 local terms energy: -125.415321 where: bonds (distance) C4'-P energy: -25.184 bonds (distance) P-C4' energy: -24.387 flat angles C4'-P-C4' energy: -28.813 flat angles P-C4'-P energy: -13.000 tors. eta vs tors. theta energy: -34.031 Dist. restrs. and SS energy: 0.896 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 351 Temperature: 1.350000 Total energy: -349.486395 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -349.486395 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -349.727978 (E_RNA) where: Base-Base interactions energy: -233.001 where: short stacking energy: -115.941 Base-Backbone interact. energy: -0.134 local terms energy: -116.592755 where: bonds (distance) C4'-P energy: -25.885 bonds (distance) P-C4' energy: -23.157 flat angles C4'-P-C4' energy: -25.137 flat angles P-C4'-P energy: -12.563 tors. eta vs tors. theta energy: -29.851 Dist. restrs. and SS energy: 0.242 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 352 Temperature: 0.900000 Total energy: -475.508497 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -475.508497 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -475.586887 (E_RNA) where: Base-Base interactions energy: -329.971 where: short stacking energy: -142.300 Base-Backbone interact. energy: -0.163 local terms energy: -145.453363 where: bonds (distance) C4'-P energy: -24.617 bonds (distance) P-C4' energy: -27.681 flat angles C4'-P-C4' energy: -32.187 flat angles P-C4'-P energy: -20.100 tors. eta vs tors. theta energy: -40.870 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: 352 Temperature: 0.950000 Total energy: -476.006409 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.006409 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -476.523412 (E_RNA) where: Base-Base interactions energy: -321.447 where: short stacking energy: -146.261 Base-Backbone interact. energy: -0.548 local terms energy: -154.527468 where: bonds (distance) C4'-P energy: -27.094 bonds (distance) P-C4' energy: -31.296 flat angles C4'-P-C4' energy: -32.212 flat angles P-C4'-P energy: -21.888 tors. eta vs tors. theta energy: -42.038 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: 3, replica: 5 ===================================== Write number: 352 Temperature: 1.000000 Total energy: -458.334839 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -458.334839 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -458.574033 (E_RNA) where: Base-Base interactions energy: -311.576 where: short stacking energy: -149.350 Base-Backbone interact. energy: -0.631 local terms energy: -146.366473 where: bonds (distance) C4'-P energy: -22.799 bonds (distance) P-C4' energy: -27.205 flat angles C4'-P-C4' energy: -29.129 flat angles P-C4'-P energy: -22.409 tors. eta vs tors. theta energy: -44.824 Dist. restrs. and SS energy: 0.239 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 352 Temperature: 1.050000 Total energy: -454.165663 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -454.165663 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -454.480715 (E_RNA) where: Base-Base interactions energy: -312.898 where: short stacking energy: -138.324 Base-Backbone interact. energy: -0.230 local terms energy: -141.352574 where: bonds (distance) C4'-P energy: -23.719 bonds (distance) P-C4' energy: -25.959 flat angles C4'-P-C4' energy: -31.885 flat angles P-C4'-P energy: -16.351 tors. eta vs tors. theta energy: -43.439 Dist. restrs. and SS energy: 0.315 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 352 Temperature: 1.100000 Total energy: -432.657239 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -432.657239 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -432.723144 (E_RNA) where: Base-Base interactions energy: -288.602 where: short stacking energy: -138.101 Base-Backbone interact. energy: -0.007 local terms energy: -144.113955 where: bonds (distance) C4'-P energy: -24.607 bonds (distance) P-C4' energy: -30.410 flat angles C4'-P-C4' energy: -30.723 flat angles P-C4'-P energy: -15.879 tors. eta vs tors. theta energy: -42.495 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: 2 ===================================== Write number: 352 Temperature: 1.150000 Total energy: -428.581347 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -428.581347 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -430.615944 (E_RNA) where: Base-Base interactions energy: -294.471 where: short stacking energy: -124.133 Base-Backbone interact. energy: -0.166 local terms energy: -135.978585 where: bonds (distance) C4'-P energy: -23.570 bonds (distance) P-C4' energy: -26.134 flat angles C4'-P-C4' energy: -25.698 flat angles P-C4'-P energy: -18.037 tors. eta vs tors. theta energy: -42.539 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: 7, replica: 1 ===================================== Write number: 352 Temperature: 1.200000 Total energy: -377.232664 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -377.232664 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -378.263156 (E_RNA) where: Base-Base interactions energy: -256.553 where: short stacking energy: -111.691 Base-Backbone interact. energy: -0.204 local terms energy: -121.506056 where: bonds (distance) C4'-P energy: -22.396 bonds (distance) P-C4' energy: -23.609 flat angles C4'-P-C4' energy: -24.228 flat angles P-C4'-P energy: -19.082 tors. eta vs tors. theta energy: -32.191 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: 8, replica: 9 ===================================== Write number: 352 Temperature: 1.250000 Total energy: -375.260604 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -375.260604 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -375.973945 (E_RNA) where: Base-Base interactions energy: -255.051 where: short stacking energy: -111.174 Base-Backbone interact. energy: -0.445 local terms energy: -120.477128 where: bonds (distance) C4'-P energy: -27.004 bonds (distance) P-C4' energy: -17.988 flat angles C4'-P-C4' energy: -24.432 flat angles P-C4'-P energy: -17.050 tors. eta vs tors. theta energy: -34.003 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: 9, replica: 4 ===================================== Write number: 352 Temperature: 1.300000 Total energy: -367.442006 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -367.442006 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -367.648176 (E_RNA) where: Base-Base interactions energy: -250.065 where: short stacking energy: -113.842 Base-Backbone interact. energy: 0.012 local terms energy: -117.595081 where: bonds (distance) C4'-P energy: -22.992 bonds (distance) P-C4' energy: -26.074 flat angles C4'-P-C4' energy: -21.897 flat angles P-C4'-P energy: -10.862 tors. eta vs tors. theta energy: -35.770 Dist. restrs. and SS energy: 0.206 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 352 Temperature: 1.350000 Total energy: -341.018632 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -341.018632 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -342.927714 (E_RNA) where: Base-Base interactions energy: -232.337 where: short stacking energy: -117.928 Base-Backbone interact. energy: 0.765 local terms energy: -111.356098 where: bonds (distance) C4'-P energy: -17.588 bonds (distance) P-C4' energy: -15.111 flat angles C4'-P-C4' energy: -25.931 flat angles P-C4'-P energy: -19.332 tors. eta vs tors. theta energy: -33.394 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: 1, replica: 8 ===================================== Write number: 353 Temperature: 0.900000 Total energy: -475.481610 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -475.481610 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -475.548342 (E_RNA) where: Base-Base interactions energy: -336.586 where: short stacking energy: -147.674 Base-Backbone interact. energy: 0.687 local terms energy: -139.648931 where: bonds (distance) C4'-P energy: -24.437 bonds (distance) P-C4' energy: -24.786 flat angles C4'-P-C4' energy: -29.368 flat angles P-C4'-P energy: -21.934 tors. eta vs tors. theta energy: -39.125 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: 10 ===================================== Write number: 353 Temperature: 0.950000 Total energy: -467.711381 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -467.711381 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -467.716495 (E_RNA) where: Base-Base interactions energy: -329.906 where: short stacking energy: -132.383 Base-Backbone interact. energy: -0.140 local terms energy: -137.670932 where: bonds (distance) C4'-P energy: -17.762 bonds (distance) P-C4' energy: -30.993 flat angles C4'-P-C4' energy: -33.361 flat angles P-C4'-P energy: -17.616 tors. eta vs tors. theta energy: -37.938 Dist. restrs. and SS energy: 0.005 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 353 Temperature: 1.000000 Total energy: -452.035570 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -452.035570 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -452.157289 (E_RNA) where: Base-Base interactions energy: -302.541 where: short stacking energy: -145.137 Base-Backbone interact. energy: -0.340 local terms energy: -149.276560 where: bonds (distance) C4'-P energy: -25.454 bonds (distance) P-C4' energy: -27.442 flat angles C4'-P-C4' energy: -32.805 flat angles P-C4'-P energy: -21.050 tors. eta vs tors. theta energy: -42.526 Dist. restrs. and SS energy: 0.122 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 353 Temperature: 1.050000 Total energy: -435.343451 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -435.343451 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -435.343451 (E_RNA) where: Base-Base interactions energy: -309.548 where: short stacking energy: -134.238 Base-Backbone interact. energy: -0.135 local terms energy: -125.659988 where: bonds (distance) C4'-P energy: -21.893 bonds (distance) P-C4' energy: -24.609 flat angles C4'-P-C4' energy: -26.615 flat angles P-C4'-P energy: -12.095 tors. eta vs tors. theta energy: -40.448 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 353 Temperature: 1.100000 Total energy: -446.022051 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -446.022051 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -446.447444 (E_RNA) where: Base-Base interactions energy: -304.309 where: short stacking energy: -148.622 Base-Backbone interact. energy: -0.002 local terms energy: -142.137023 where: bonds (distance) C4'-P energy: -26.879 bonds (distance) P-C4' energy: -25.027 flat angles C4'-P-C4' energy: -31.504 flat angles P-C4'-P energy: -17.593 tors. eta vs tors. theta energy: -41.134 Dist. restrs. and SS energy: 0.425 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 353 Temperature: 1.150000 Total energy: -430.848597 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -430.848597 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -432.454882 (E_RNA) where: Base-Base interactions energy: -290.877 where: short stacking energy: -134.659 Base-Backbone interact. energy: -0.003 local terms energy: -141.574932 where: bonds (distance) C4'-P energy: -22.146 bonds (distance) P-C4' energy: -23.168 flat angles C4'-P-C4' energy: -29.561 flat angles P-C4'-P energy: -18.972 tors. eta vs tors. theta energy: -47.728 Dist. restrs. and SS energy: 1.606 (S_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: 353 Temperature: 1.200000 Total energy: -372.099439 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -372.099439 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -373.811987 (E_RNA) where: Base-Base interactions energy: -253.726 where: short stacking energy: -120.942 Base-Backbone interact. energy: -0.076 local terms energy: -120.010059 where: bonds (distance) C4'-P energy: -23.384 bonds (distance) P-C4' energy: -19.739 flat angles C4'-P-C4' energy: -26.520 flat angles P-C4'-P energy: -14.937 tors. eta vs tors. theta energy: -35.430 Dist. restrs. and SS energy: 1.713 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 353 Temperature: 1.250000 Total energy: -344.278189 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -344.278189 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -344.437601 (E_RNA) where: Base-Base interactions energy: -230.273 where: short stacking energy: -106.440 Base-Backbone interact. energy: -0.231 local terms energy: -113.933364 where: bonds (distance) C4'-P energy: -21.439 bonds (distance) P-C4' energy: -26.961 flat angles C4'-P-C4' energy: -23.492 flat angles P-C4'-P energy: -12.199 tors. eta vs tors. theta energy: -29.843 Dist. restrs. and SS energy: 0.159 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 353 Temperature: 1.300000 Total energy: -371.490070 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -371.490070 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -372.353841 (E_RNA) where: Base-Base interactions energy: -253.855 where: short stacking energy: -108.896 Base-Backbone interact. energy: -0.044 local terms energy: -118.455071 where: bonds (distance) C4'-P energy: -24.769 bonds (distance) P-C4' energy: -20.944 flat angles C4'-P-C4' energy: -24.817 flat angles P-C4'-P energy: -15.224 tors. eta vs tors. theta energy: -32.702 Dist. restrs. and SS energy: 0.864 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 353 Temperature: 1.350000 Total energy: -362.101930 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -362.101930 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -364.033448 (E_RNA) where: Base-Base interactions energy: -247.923 where: short stacking energy: -107.354 Base-Backbone interact. energy: -0.436 local terms energy: -115.673871 where: bonds (distance) C4'-P energy: -16.091 bonds (distance) P-C4' energy: -22.082 flat angles C4'-P-C4' energy: -23.117 flat angles P-C4'-P energy: -16.658 tors. eta vs tors. theta energy: -37.726 Dist. restrs. and SS energy: 1.932 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 354 Temperature: 0.900000 Total energy: -482.813616 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -482.813616 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.948061 (E_RNA) where: Base-Base interactions energy: -339.202 where: short stacking energy: -150.181 Base-Backbone interact. energy: -0.104 local terms energy: -143.642020 where: bonds (distance) C4'-P energy: -22.902 bonds (distance) P-C4' energy: -29.612 flat angles C4'-P-C4' energy: -31.127 flat angles P-C4'-P energy: -18.990 tors. eta vs tors. theta energy: -41.011 Dist. restrs. and SS energy: 0.134 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 354 Temperature: 0.950000 Total energy: -472.933163 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -472.933163 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -473.079927 (E_RNA) where: Base-Base interactions energy: -330.140 where: short stacking energy: -137.994 Base-Backbone interact. energy: -0.637 local terms energy: -142.303785 where: bonds (distance) C4'-P energy: -24.601 bonds (distance) P-C4' energy: -28.547 flat angles C4'-P-C4' energy: -28.511 flat angles P-C4'-P energy: -19.680 tors. eta vs tors. theta energy: -40.964 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: 6 ===================================== Write number: 354 Temperature: 1.000000 Total energy: -448.003653 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -448.003653 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -449.258427 (E_RNA) where: Base-Base interactions energy: -309.008 where: short stacking energy: -144.354 Base-Backbone interact. energy: -0.441 local terms energy: -139.809487 where: bonds (distance) C4'-P energy: -24.975 bonds (distance) P-C4' energy: -23.913 flat angles C4'-P-C4' energy: -29.666 flat angles P-C4'-P energy: -20.267 tors. eta vs tors. theta energy: -40.988 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: 4, replica: 5 ===================================== Write number: 354 Temperature: 1.050000 Total energy: -452.752925 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -452.752925 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -454.711752 (E_RNA) where: Base-Base interactions energy: -318.818 where: short stacking energy: -138.202 Base-Backbone interact. energy: -0.029 local terms energy: -135.865576 where: bonds (distance) C4'-P energy: -22.813 bonds (distance) P-C4' energy: -23.609 flat angles C4'-P-C4' energy: -29.133 flat angles P-C4'-P energy: -15.921 tors. eta vs tors. theta energy: -44.389 Dist. restrs. and SS energy: 1.959 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 354 Temperature: 1.100000 Total energy: -444.504381 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -444.504381 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -444.923349 (E_RNA) where: Base-Base interactions energy: -301.402 where: short stacking energy: -142.184 Base-Backbone interact. energy: -0.211 local terms energy: -143.310072 where: bonds (distance) C4'-P energy: -21.919 bonds (distance) P-C4' energy: -24.874 flat angles C4'-P-C4' energy: -28.645 flat angles P-C4'-P energy: -24.504 tors. eta vs tors. theta energy: -43.368 Dist. restrs. and SS energy: 0.419 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 354 Temperature: 1.150000 Total energy: -425.519520 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -425.519520 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -425.612074 (E_RNA) where: Base-Base interactions energy: -291.106 where: short stacking energy: -136.578 Base-Backbone interact. energy: -0.331 local terms energy: -134.175233 where: bonds (distance) C4'-P energy: -21.680 bonds (distance) P-C4' energy: -23.387 flat angles C4'-P-C4' energy: -30.610 flat angles P-C4'-P energy: -15.299 tors. eta vs tors. theta energy: -43.199 Dist. restrs. and SS energy: 0.093 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 354 Temperature: 1.200000 Total energy: -384.419546 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -384.419546 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -384.425204 (E_RNA) where: Base-Base interactions energy: -267.857 where: short stacking energy: -121.472 Base-Backbone interact. energy: -0.006 local terms energy: -116.561915 where: bonds (distance) C4'-P energy: -20.275 bonds (distance) P-C4' energy: -25.143 flat angles C4'-P-C4' energy: -20.062 flat angles P-C4'-P energy: -16.038 tors. eta vs tors. theta energy: -35.043 Dist. restrs. and SS energy: 0.006 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 354 Temperature: 1.250000 Total energy: -376.483300 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -376.483300 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -376.573484 (E_RNA) where: Base-Base interactions energy: -250.633 where: short stacking energy: -103.155 Base-Backbone interact. energy: 0.240 local terms energy: -126.180702 where: bonds (distance) C4'-P energy: -22.474 bonds (distance) P-C4' energy: -23.285 flat angles C4'-P-C4' energy: -28.008 flat angles P-C4'-P energy: -22.215 tors. eta vs tors. theta energy: -30.199 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: 4 ===================================== Write number: 354 Temperature: 1.300000 Total energy: -360.636971 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -360.636971 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -361.017813 (E_RNA) where: Base-Base interactions energy: -228.641 where: short stacking energy: -104.312 Base-Backbone interact. energy: 0.518 local terms energy: -132.894809 where: bonds (distance) C4'-P energy: -27.934 bonds (distance) P-C4' energy: -27.799 flat angles C4'-P-C4' energy: -29.680 flat angles P-C4'-P energy: -18.855 tors. eta vs tors. theta energy: -28.626 Dist. restrs. and SS energy: 0.381 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 354 Temperature: 1.350000 Total energy: -328.088913 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -328.088913 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -332.916539 (E_RNA) where: Base-Base interactions energy: -219.579 where: short stacking energy: -95.826 Base-Backbone interact. energy: -0.734 local terms energy: -112.602887 where: bonds (distance) C4'-P energy: -20.488 bonds (distance) P-C4' energy: -21.158 flat angles C4'-P-C4' energy: -26.345 flat angles P-C4'-P energy: -13.940 tors. eta vs tors. theta energy: -30.672 Dist. restrs. and SS energy: 4.828 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 355 Temperature: 0.900000 Total energy: -479.408914 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -479.408914 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.606647 (E_RNA) where: Base-Base interactions energy: -333.817 where: short stacking energy: -149.368 Base-Backbone interact. energy: -0.195 local terms energy: -145.594218 where: bonds (distance) C4'-P energy: -23.992 bonds (distance) P-C4' energy: -28.777 flat angles C4'-P-C4' energy: -31.394 flat angles P-C4'-P energy: -21.539 tors. eta vs tors. theta energy: -39.891 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: 6 ===================================== Write number: 355 Temperature: 0.950000 Total energy: -462.528044 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -462.528044 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -462.883768 (E_RNA) where: Base-Base interactions energy: -307.053 where: short stacking energy: -139.381 Base-Backbone interact. energy: -0.159 local terms energy: -155.672095 where: bonds (distance) C4'-P energy: -26.721 bonds (distance) P-C4' energy: -29.144 flat angles C4'-P-C4' energy: -33.534 flat angles P-C4'-P energy: -19.724 tors. eta vs tors. theta energy: -46.550 Dist. restrs. and SS energy: 0.356 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 355 Temperature: 1.000000 Total energy: -450.249051 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -450.249051 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -450.333997 (E_RNA) where: Base-Base interactions energy: -297.873 where: short stacking energy: -139.405 Base-Backbone interact. energy: -0.319 local terms energy: -152.142226 where: bonds (distance) C4'-P energy: -28.829 bonds (distance) P-C4' energy: -29.711 flat angles C4'-P-C4' energy: -30.618 flat angles P-C4'-P energy: -21.669 tors. eta vs tors. theta energy: -41.314 Dist. restrs. and SS energy: 0.085 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 355 Temperature: 1.050000 Total energy: -441.957455 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -441.957455 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -442.103230 (E_RNA) where: Base-Base interactions energy: -296.916 where: short stacking energy: -139.640 Base-Backbone interact. energy: -0.002 local terms energy: -145.185936 where: bonds (distance) C4'-P energy: -27.987 bonds (distance) P-C4' energy: -27.114 flat angles C4'-P-C4' energy: -29.575 flat angles P-C4'-P energy: -19.257 tors. eta vs tors. theta energy: -41.253 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: 5 ===================================== Write number: 355 Temperature: 1.100000 Total energy: -422.687107 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -422.687107 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -423.642118 (E_RNA) where: Base-Base interactions energy: -288.783 where: short stacking energy: -125.084 Base-Backbone interact. energy: 1.167 local terms energy: -136.026042 where: bonds (distance) C4'-P energy: -24.238 bonds (distance) P-C4' energy: -25.629 flat angles C4'-P-C4' energy: -28.893 flat angles P-C4'-P energy: -14.429 tors. eta vs tors. theta energy: -42.837 Dist. restrs. and SS energy: 0.955 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 355 Temperature: 1.150000 Total energy: -388.988224 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -388.988224 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -389.101462 (E_RNA) where: Base-Base interactions energy: -269.478 where: short stacking energy: -126.265 Base-Backbone interact. energy: -0.308 local terms energy: -119.315325 where: bonds (distance) C4'-P energy: -16.163 bonds (distance) P-C4' energy: -24.803 flat angles C4'-P-C4' energy: -24.275 flat angles P-C4'-P energy: -15.784 tors. eta vs tors. theta energy: -38.290 Dist. restrs. and SS energy: 0.113 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 355 Temperature: 1.200000 Total energy: -383.651101 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -383.651101 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -383.803911 (E_RNA) where: Base-Base interactions energy: -261.633 where: short stacking energy: -118.040 Base-Backbone interact. energy: -0.154 local terms energy: -122.016868 where: bonds (distance) C4'-P energy: -26.498 bonds (distance) P-C4' energy: -20.311 flat angles C4'-P-C4' energy: -20.516 flat angles P-C4'-P energy: -19.833 tors. eta vs tors. theta energy: -34.859 Dist. restrs. and SS energy: 0.153 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 355 Temperature: 1.250000 Total energy: -389.276154 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -389.276154 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -389.508272 (E_RNA) where: Base-Base interactions energy: -261.245 where: short stacking energy: -115.793 Base-Backbone interact. energy: -0.285 local terms energy: -127.978106 where: bonds (distance) C4'-P energy: -21.178 bonds (distance) P-C4' energy: -24.887 flat angles C4'-P-C4' energy: -27.631 flat angles P-C4'-P energy: -16.770 tors. eta vs tors. theta energy: -37.512 Dist. restrs. and SS energy: 0.232 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 355 Temperature: 1.300000 Total energy: -355.337992 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -355.337992 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -355.618746 (E_RNA) where: Base-Base interactions energy: -242.281 where: short stacking energy: -107.048 Base-Backbone interact. energy: -0.907 local terms energy: -112.430351 where: bonds (distance) C4'-P energy: -15.325 bonds (distance) P-C4' energy: -20.281 flat angles C4'-P-C4' energy: -22.253 flat angles P-C4'-P energy: -20.035 tors. eta vs tors. theta energy: -34.536 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: 3 ===================================== Write number: 355 Temperature: 1.350000 Total energy: -352.571361 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -352.571361 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -353.126452 (E_RNA) where: Base-Base interactions energy: -247.514 where: short stacking energy: -96.400 Base-Backbone interact. energy: 0.201 local terms energy: -105.813991 where: bonds (distance) C4'-P energy: -18.617 bonds (distance) P-C4' energy: -20.128 flat angles C4'-P-C4' energy: -22.938 flat angles P-C4'-P energy: -14.132 tors. eta vs tors. theta energy: -29.999 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: 1, replica: 10 ===================================== Write number: 356 Temperature: 0.900000 Total energy: -473.944094 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -473.944094 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -473.944094 (E_RNA) where: Base-Base interactions energy: -329.959 where: short stacking energy: -140.572 Base-Backbone interact. energy: -0.658 local terms energy: -143.327734 where: bonds (distance) C4'-P energy: -25.503 bonds (distance) P-C4' energy: -27.422 flat angles C4'-P-C4' energy: -27.570 flat angles P-C4'-P energy: -22.085 tors. eta vs tors. theta energy: -40.747 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 356 Temperature: 0.950000 Total energy: -461.481221 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -461.481221 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -463.762216 (E_RNA) where: Base-Base interactions energy: -322.877 where: short stacking energy: -137.514 Base-Backbone interact. energy: -0.030 local terms energy: -140.854593 where: bonds (distance) C4'-P energy: -22.656 bonds (distance) P-C4' energy: -27.686 flat angles C4'-P-C4' energy: -27.344 flat angles P-C4'-P energy: -19.507 tors. eta vs tors. theta energy: -43.662 Dist. restrs. and SS energy: 2.281 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 356 Temperature: 1.000000 Total energy: -450.434802 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -450.434802 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -450.934311 (E_RNA) where: Base-Base interactions energy: -305.523 where: short stacking energy: -140.552 Base-Backbone interact. energy: -0.004 local terms energy: -145.406871 where: bonds (distance) C4'-P energy: -21.711 bonds (distance) P-C4' energy: -28.241 flat angles C4'-P-C4' energy: -30.389 flat angles P-C4'-P energy: -21.133 tors. eta vs tors. theta energy: -43.932 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: 4, replica: 7 ===================================== Write number: 356 Temperature: 1.050000 Total energy: -450.991079 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -450.991079 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -451.222186 (E_RNA) where: Base-Base interactions energy: -305.130 where: short stacking energy: -139.136 Base-Backbone interact. energy: -0.001 local terms energy: -146.090527 where: bonds (distance) C4'-P energy: -21.240 bonds (distance) P-C4' energy: -30.052 flat angles C4'-P-C4' energy: -31.972 flat angles P-C4'-P energy: -22.075 tors. eta vs tors. theta energy: -40.752 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: 5 ===================================== Write number: 356 Temperature: 1.100000 Total energy: -426.647239 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -426.647239 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -427.099633 (E_RNA) where: Base-Base interactions energy: -293.391 where: short stacking energy: -128.157 Base-Backbone interact. energy: -0.703 local terms energy: -133.005700 where: bonds (distance) C4'-P energy: -29.015 bonds (distance) P-C4' energy: -22.103 flat angles C4'-P-C4' energy: -28.885 flat angles P-C4'-P energy: -18.470 tors. eta vs tors. theta energy: -34.532 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: 356 Temperature: 1.150000 Total energy: -388.134395 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -388.134395 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -390.437681 (E_RNA) where: Base-Base interactions energy: -253.997 where: short stacking energy: -127.669 Base-Backbone interact. energy: -0.088 local terms energy: -136.352381 where: bonds (distance) C4'-P energy: -27.569 bonds (distance) P-C4' energy: -24.576 flat angles C4'-P-C4' energy: -29.815 flat angles P-C4'-P energy: -16.947 tors. eta vs tors. theta energy: -37.446 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: 356 Temperature: 1.200000 Total energy: -394.380196 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -394.380196 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -394.624074 (E_RNA) where: Base-Base interactions energy: -259.683 where: short stacking energy: -115.831 Base-Backbone interact. energy: 0.711 local terms energy: -135.652759 where: bonds (distance) C4'-P energy: -25.657 bonds (distance) P-C4' energy: -23.375 flat angles C4'-P-C4' energy: -29.605 flat angles P-C4'-P energy: -20.048 tors. eta vs tors. theta energy: -36.968 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: 1 ===================================== Write number: 356 Temperature: 1.250000 Total energy: -402.445402 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -402.445402 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -402.996062 (E_RNA) where: Base-Base interactions energy: -267.553 where: short stacking energy: -132.976 Base-Backbone interact. energy: -0.148 local terms energy: -135.294820 where: bonds (distance) C4'-P energy: -23.771 bonds (distance) P-C4' energy: -22.154 flat angles C4'-P-C4' energy: -29.149 flat angles P-C4'-P energy: -19.782 tors. eta vs tors. theta energy: -40.437 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: 356 Temperature: 1.300000 Total energy: -361.671244 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -361.671244 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -361.978825 (E_RNA) where: Base-Base interactions energy: -247.178 where: short stacking energy: -115.773 Base-Backbone interact. energy: -0.900 local terms energy: -113.900876 where: bonds (distance) C4'-P energy: -19.285 bonds (distance) P-C4' energy: -23.662 flat angles C4'-P-C4' energy: -25.579 flat angles P-C4'-P energy: -17.478 tors. eta vs tors. theta energy: -27.896 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: 3 ===================================== Write number: 356 Temperature: 1.350000 Total energy: -363.975399 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -363.975399 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -364.242425 (E_RNA) where: Base-Base interactions energy: -243.411 where: short stacking energy: -96.927 Base-Backbone interact. energy: 0.546 local terms energy: -121.377280 where: bonds (distance) C4'-P energy: -24.512 bonds (distance) P-C4' energy: -21.846 flat angles C4'-P-C4' energy: -28.239 flat angles P-C4'-P energy: -12.424 tors. eta vs tors. theta energy: -34.356 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: 10 ===================================== Write number: 357 Temperature: 0.900000 Total energy: -481.935835 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.935835 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.029434 (E_RNA) where: Base-Base interactions energy: -333.471 where: short stacking energy: -151.883 Base-Backbone interact. energy: -0.643 local terms energy: -147.915978 where: bonds (distance) C4'-P energy: -24.693 bonds (distance) P-C4' energy: -27.411 flat angles C4'-P-C4' energy: -30.962 flat angles P-C4'-P energy: -24.242 tors. eta vs tors. theta energy: -40.607 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: 8 ===================================== Write number: 357 Temperature: 0.950000 Total energy: -463.070024 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -463.070024 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -463.395826 (E_RNA) where: Base-Base interactions energy: -314.863 where: short stacking energy: -152.889 Base-Backbone interact. energy: -0.417 local terms energy: -148.116382 where: bonds (distance) C4'-P energy: -24.237 bonds (distance) P-C4' energy: -27.824 flat angles C4'-P-C4' energy: -30.628 flat angles P-C4'-P energy: -21.828 tors. eta vs tors. theta energy: -43.599 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: 6 ===================================== Write number: 357 Temperature: 1.000000 Total energy: -454.789420 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -454.789420 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -454.861115 (E_RNA) where: Base-Base interactions energy: -311.735 where: short stacking energy: -141.864 Base-Backbone interact. energy: -0.067 local terms energy: -143.059609 where: bonds (distance) C4'-P energy: -26.027 bonds (distance) P-C4' energy: -24.524 flat angles C4'-P-C4' energy: -31.954 flat angles P-C4'-P energy: -15.047 tors. eta vs tors. theta energy: -45.507 Dist. restrs. and SS energy: 0.072 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 357 Temperature: 1.050000 Total energy: -450.087999 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -450.087999 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -452.381386 (E_RNA) where: Base-Base interactions energy: -310.347 where: short stacking energy: -125.748 Base-Backbone interact. energy: -0.476 local terms energy: -141.557974 where: bonds (distance) C4'-P energy: -29.432 bonds (distance) P-C4' energy: -24.548 flat angles C4'-P-C4' energy: -28.689 flat angles P-C4'-P energy: -19.535 tors. eta vs tors. theta energy: -39.355 Dist. restrs. and SS energy: 2.293 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 357 Temperature: 1.100000 Total energy: -425.351897 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -425.351897 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -425.511464 (E_RNA) where: Base-Base interactions energy: -284.852 where: short stacking energy: -135.371 Base-Backbone interact. energy: 0.357 local terms energy: -141.016617 where: bonds (distance) C4'-P energy: -24.231 bonds (distance) P-C4' energy: -25.213 flat angles C4'-P-C4' energy: -29.092 flat angles P-C4'-P energy: -21.275 tors. eta vs tors. theta energy: -41.207 Dist. restrs. and SS energy: 0.160 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 357 Temperature: 1.150000 Total energy: -399.042172 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -399.042172 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -399.049919 (E_RNA) where: Base-Base interactions energy: -270.777 where: short stacking energy: -117.727 Base-Backbone interact. energy: 0.588 local terms energy: -128.860618 where: bonds (distance) C4'-P energy: -28.903 bonds (distance) P-C4' energy: -21.834 flat angles C4'-P-C4' energy: -27.046 flat angles P-C4'-P energy: -21.512 tors. eta vs tors. theta energy: -29.567 Dist. restrs. and SS energy: 0.008 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 357 Temperature: 1.200000 Total energy: -381.043114 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -381.043114 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -381.331480 (E_RNA) where: Base-Base interactions energy: -256.457 where: short stacking energy: -122.589 Base-Backbone interact. energy: -0.330 local terms energy: -124.544638 where: bonds (distance) C4'-P energy: -19.967 bonds (distance) P-C4' energy: -25.742 flat angles C4'-P-C4' energy: -28.267 flat angles P-C4'-P energy: -17.960 tors. eta vs tors. theta energy: -32.610 Dist. restrs. and SS energy: 0.288 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 357 Temperature: 1.250000 Total energy: -382.592156 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -382.592156 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -382.991064 (E_RNA) where: Base-Base interactions energy: -262.561 where: short stacking energy: -121.637 Base-Backbone interact. energy: -0.345 local terms energy: -120.084407 where: bonds (distance) C4'-P energy: -27.513 bonds (distance) P-C4' energy: -19.566 flat angles C4'-P-C4' energy: -21.977 flat angles P-C4'-P energy: -15.792 tors. eta vs tors. theta energy: -35.236 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: 9, replica: 9 ===================================== Write number: 357 Temperature: 1.300000 Total energy: -355.137947 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -355.137947 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -355.427468 (E_RNA) where: Base-Base interactions energy: -238.079 where: short stacking energy: -107.075 Base-Backbone interact. energy: -0.723 local terms energy: -116.624936 where: bonds (distance) C4'-P energy: -20.631 bonds (distance) P-C4' energy: -26.044 flat angles C4'-P-C4' energy: -25.420 flat angles P-C4'-P energy: -19.003 tors. eta vs tors. theta energy: -25.526 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: 3 ===================================== Write number: 357 Temperature: 1.350000 Total energy: -358.850323 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -358.850323 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -359.090369 (E_RNA) where: Base-Base interactions energy: -246.224 where: short stacking energy: -99.899 Base-Backbone interact. energy: -0.852 local terms energy: -112.014045 where: bonds (distance) C4'-P energy: -21.548 bonds (distance) P-C4' energy: -22.933 flat angles C4'-P-C4' energy: -24.859 flat angles P-C4'-P energy: -13.341 tors. eta vs tors. theta energy: -29.333 Dist. restrs. and SS energy: 0.240 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 358 Temperature: 0.900000 Total energy: -483.312330 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.312330 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.656442 (E_RNA) where: Base-Base interactions energy: -333.332 where: short stacking energy: -144.697 Base-Backbone interact. energy: -0.750 local terms energy: -149.573683 where: bonds (distance) C4'-P energy: -29.681 bonds (distance) P-C4' energy: -28.153 flat angles C4'-P-C4' energy: -27.180 flat angles P-C4'-P energy: -23.304 tors. eta vs tors. theta energy: -41.255 Dist. restrs. and SS energy: 0.344 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 358 Temperature: 0.950000 Total energy: -473.285818 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -473.285818 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -473.442917 (E_RNA) where: Base-Base interactions energy: -316.024 where: short stacking energy: -154.910 Base-Backbone interact. energy: -0.417 local terms energy: -157.001807 where: bonds (distance) C4'-P energy: -29.750 bonds (distance) P-C4' energy: -33.729 flat angles C4'-P-C4' energy: -30.388 flat angles P-C4'-P energy: -17.903 tors. eta vs tors. theta energy: -45.231 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: 358 Temperature: 1.000000 Total energy: -454.567833 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -454.567833 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -454.684957 (E_RNA) where: Base-Base interactions energy: -303.610 where: short stacking energy: -141.978 Base-Backbone interact. energy: -0.245 local terms energy: -150.829623 where: bonds (distance) C4'-P energy: -29.346 bonds (distance) P-C4' energy: -26.478 flat angles C4'-P-C4' energy: -32.548 flat angles P-C4'-P energy: -18.783 tors. eta vs tors. theta energy: -43.674 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: 358 Temperature: 1.050000 Total energy: -444.123739 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -444.123739 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -444.613360 (E_RNA) where: Base-Base interactions energy: -311.081 where: short stacking energy: -135.522 Base-Backbone interact. energy: -0.136 local terms energy: -133.396113 where: bonds (distance) C4'-P energy: -27.323 bonds (distance) P-C4' energy: -24.475 flat angles C4'-P-C4' energy: -26.571 flat angles P-C4'-P energy: -15.241 tors. eta vs tors. theta energy: -39.786 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: 5, replica: 5 ===================================== Write number: 358 Temperature: 1.100000 Total energy: -442.881605 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -442.881605 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -442.993495 (E_RNA) where: Base-Base interactions energy: -296.928 where: short stacking energy: -138.525 Base-Backbone interact. energy: -0.031 local terms energy: -146.034479 where: bonds (distance) C4'-P energy: -24.295 bonds (distance) P-C4' energy: -25.597 flat angles C4'-P-C4' energy: -31.787 flat angles P-C4'-P energy: -19.837 tors. eta vs tors. theta energy: -44.519 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: 358 Temperature: 1.150000 Total energy: -397.538541 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -397.538541 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -397.752457 (E_RNA) where: Base-Base interactions energy: -281.572 where: short stacking energy: -112.482 Base-Backbone interact. energy: 0.973 local terms energy: -117.154088 where: bonds (distance) C4'-P energy: -20.208 bonds (distance) P-C4' energy: -27.309 flat angles C4'-P-C4' energy: -25.303 flat angles P-C4'-P energy: -17.047 tors. eta vs tors. theta energy: -27.287 Dist. restrs. and SS energy: 0.214 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 358 Temperature: 1.200000 Total energy: -395.392706 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -395.392706 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -395.961667 (E_RNA) where: Base-Base interactions energy: -266.548 where: short stacking energy: -125.144 Base-Backbone interact. energy: -0.040 local terms energy: -129.373733 where: bonds (distance) C4'-P energy: -17.799 bonds (distance) P-C4' energy: -24.906 flat angles C4'-P-C4' energy: -28.560 flat angles P-C4'-P energy: -21.265 tors. eta vs tors. theta energy: -36.843 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: 8, replica: 1 ===================================== Write number: 358 Temperature: 1.250000 Total energy: -381.741741 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -381.741741 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -381.945146 (E_RNA) where: Base-Base interactions energy: -265.926 where: short stacking energy: -112.129 Base-Backbone interact. energy: -0.654 local terms energy: -115.364715 where: bonds (distance) C4'-P energy: -22.358 bonds (distance) P-C4' energy: -19.721 flat angles C4'-P-C4' energy: -24.112 flat angles P-C4'-P energy: -20.311 tors. eta vs tors. theta energy: -28.863 Dist. restrs. and SS energy: 0.203 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 358 Temperature: 1.300000 Total energy: -358.750410 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -358.750410 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -358.866330 (E_RNA) where: Base-Base interactions energy: -242.513 where: short stacking energy: -104.176 Base-Backbone interact. energy: -0.483 local terms energy: -115.870261 where: bonds (distance) C4'-P energy: -21.035 bonds (distance) P-C4' energy: -24.334 flat angles C4'-P-C4' energy: -19.887 flat angles P-C4'-P energy: -18.754 tors. eta vs tors. theta energy: -31.861 Dist. restrs. and SS energy: 0.116 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 358 Temperature: 1.350000 Total energy: -356.659531 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -356.659531 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -356.724734 (E_RNA) where: Base-Base interactions energy: -238.463 where: short stacking energy: -115.155 Base-Backbone interact. energy: -0.898 local terms energy: -117.363289 where: bonds (distance) C4'-P energy: -19.178 bonds (distance) P-C4' energy: -30.521 flat angles C4'-P-C4' energy: -21.201 flat angles P-C4'-P energy: -18.726 tors. eta vs tors. theta energy: -27.738 Dist. restrs. and SS energy: 0.065 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 359 Temperature: 0.900000 Total energy: -486.855846 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.855846 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.019373 (E_RNA) where: Base-Base interactions energy: -333.366 where: short stacking energy: -147.380 Base-Backbone interact. energy: -0.130 local terms energy: -153.524084 where: bonds (distance) C4'-P energy: -29.818 bonds (distance) P-C4' energy: -29.011 flat angles C4'-P-C4' energy: -27.005 flat angles P-C4'-P energy: -24.529 tors. eta vs tors. theta energy: -43.162 Dist. restrs. and SS energy: 0.164 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 359 Temperature: 0.950000 Total energy: -467.058688 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -467.058688 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -467.317177 (E_RNA) where: Base-Base interactions energy: -310.094 where: short stacking energy: -148.229 Base-Backbone interact. energy: -0.000 local terms energy: -157.222374 where: bonds (distance) C4'-P energy: -26.924 bonds (distance) P-C4' energy: -27.076 flat angles C4'-P-C4' energy: -31.691 flat angles P-C4'-P energy: -26.169 tors. eta vs tors. theta energy: -45.362 Dist. restrs. and SS energy: 0.258 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 359 Temperature: 1.000000 Total energy: -444.588010 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -444.588010 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -444.695874 (E_RNA) where: Base-Base interactions energy: -300.743 where: short stacking energy: -138.277 Base-Backbone interact. energy: -0.133 local terms energy: -143.819199 where: bonds (distance) C4'-P energy: -26.290 bonds (distance) P-C4' energy: -25.777 flat angles C4'-P-C4' energy: -29.036 flat angles P-C4'-P energy: -18.810 tors. eta vs tors. theta energy: -43.907 Dist. restrs. and SS energy: 0.108 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 359 Temperature: 1.050000 Total energy: -450.659021 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -450.659021 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -450.781620 (E_RNA) where: Base-Base interactions energy: -301.448 where: short stacking energy: -121.536 Base-Backbone interact. energy: -0.364 local terms energy: -148.969698 where: bonds (distance) C4'-P energy: -27.098 bonds (distance) P-C4' energy: -30.313 flat angles C4'-P-C4' energy: -30.848 flat angles P-C4'-P energy: -18.378 tors. eta vs tors. theta energy: -42.332 Dist. restrs. and SS energy: 0.123 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 359 Temperature: 1.100000 Total energy: -436.367135 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -436.367135 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -436.968450 (E_RNA) where: Base-Base interactions energy: -295.857 where: short stacking energy: -146.202 Base-Backbone interact. energy: -0.013 local terms energy: -141.097967 where: bonds (distance) C4'-P energy: -24.362 bonds (distance) P-C4' energy: -20.399 flat angles C4'-P-C4' energy: -27.747 flat angles P-C4'-P energy: -23.463 tors. eta vs tors. theta energy: -45.127 Dist. restrs. and SS energy: 0.601 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 359 Temperature: 1.150000 Total energy: -426.551973 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -426.551973 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -426.803063 (E_RNA) where: Base-Base interactions energy: -294.935 where: short stacking energy: -128.183 Base-Backbone interact. energy: -1.380 local terms energy: -130.488677 where: bonds (distance) C4'-P energy: -21.138 bonds (distance) P-C4' energy: -27.184 flat angles C4'-P-C4' energy: -26.861 flat angles P-C4'-P energy: -16.849 tors. eta vs tors. theta energy: -38.457 Dist. restrs. and SS energy: 0.251 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 359 Temperature: 1.200000 Total energy: -416.573505 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -416.573505 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -416.858619 (E_RNA) where: Base-Base interactions energy: -288.848 where: short stacking energy: -127.914 Base-Backbone interact. energy: -0.040 local terms energy: -127.971330 where: bonds (distance) C4'-P energy: -18.563 bonds (distance) P-C4' energy: -24.312 flat angles C4'-P-C4' energy: -24.330 flat angles P-C4'-P energy: -23.527 tors. eta vs tors. theta energy: -37.239 Dist. restrs. and SS energy: 0.285 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 359 Temperature: 1.250000 Total energy: -389.690483 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -389.690483 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -390.290326 (E_RNA) where: Base-Base interactions energy: -263.415 where: short stacking energy: -109.988 Base-Backbone interact. energy: -0.099 local terms energy: -126.776115 where: bonds (distance) C4'-P energy: -21.684 bonds (distance) P-C4' energy: -24.061 flat angles C4'-P-C4' energy: -28.341 flat angles P-C4'-P energy: -20.392 tors. eta vs tors. theta energy: -32.298 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: 9, replica: 1 ===================================== Write number: 359 Temperature: 1.300000 Total energy: -367.124552 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -367.124552 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -367.702424 (E_RNA) where: Base-Base interactions energy: -242.127 where: short stacking energy: -108.577 Base-Backbone interact. energy: -0.210 local terms energy: -125.365180 where: bonds (distance) C4'-P energy: -23.323 bonds (distance) P-C4' energy: -25.281 flat angles C4'-P-C4' energy: -24.074 flat angles P-C4'-P energy: -20.151 tors. eta vs tors. theta energy: -32.536 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: 9 ===================================== Write number: 359 Temperature: 1.350000 Total energy: -352.037169 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -352.037169 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -352.198559 (E_RNA) where: Base-Base interactions energy: -238.451 where: short stacking energy: -115.537 Base-Backbone interact. energy: -0.024 local terms energy: -113.723355 where: bonds (distance) C4'-P energy: -13.739 bonds (distance) P-C4' energy: -19.354 flat angles C4'-P-C4' energy: -27.844 flat angles P-C4'-P energy: -18.397 tors. eta vs tors. theta energy: -34.389 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: 6 ===================================== Write number: 360 Temperature: 0.900000 Total energy: -466.771552 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -466.771552 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -466.849054 (E_RNA) where: Base-Base interactions energy: -318.679 where: short stacking energy: -152.487 Base-Backbone interact. energy: -0.203 local terms energy: -147.966868 where: bonds (distance) C4'-P energy: -26.610 bonds (distance) P-C4' energy: -25.453 flat angles C4'-P-C4' energy: -30.304 flat angles P-C4'-P energy: -21.945 tors. eta vs tors. theta energy: -43.655 Dist. restrs. and SS energy: 0.078 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 360 Temperature: 0.950000 Total energy: -461.624272 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -461.624272 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -461.934359 (E_RNA) where: Base-Base interactions energy: -313.484 where: short stacking energy: -130.015 Base-Backbone interact. energy: -0.147 local terms energy: -148.303316 where: bonds (distance) C4'-P energy: -28.171 bonds (distance) P-C4' energy: -30.180 flat angles C4'-P-C4' energy: -29.744 flat angles P-C4'-P energy: -20.042 tors. eta vs tors. theta energy: -40.167 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: 3, replica: 8 ===================================== Write number: 360 Temperature: 1.000000 Total energy: -457.238751 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -457.238751 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -457.301573 (E_RNA) where: Base-Base interactions energy: -307.522 where: short stacking energy: -144.727 Base-Backbone interact. energy: -0.002 local terms energy: -149.777490 where: bonds (distance) C4'-P energy: -28.982 bonds (distance) P-C4' energy: -28.322 flat angles C4'-P-C4' energy: -29.284 flat angles P-C4'-P energy: -19.822 tors. eta vs tors. theta energy: -43.368 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: 7 ===================================== Write number: 360 Temperature: 1.050000 Total energy: -434.400531 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -434.400531 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -435.192695 (E_RNA) where: Base-Base interactions energy: -285.412 where: short stacking energy: -121.460 Base-Backbone interact. energy: -0.172 local terms energy: -149.608409 where: bonds (distance) C4'-P energy: -29.658 bonds (distance) P-C4' energy: -27.801 flat angles C4'-P-C4' energy: -32.600 flat angles P-C4'-P energy: -20.305 tors. eta vs tors. theta energy: -39.244 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: 4 ===================================== Write number: 360 Temperature: 1.100000 Total energy: -441.612972 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -441.612972 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -442.793149 (E_RNA) where: Base-Base interactions energy: -309.747 where: short stacking energy: -132.540 Base-Backbone interact. energy: -0.538 local terms energy: -132.508140 where: bonds (distance) C4'-P energy: -24.338 bonds (distance) P-C4' energy: -26.872 flat angles C4'-P-C4' energy: -24.857 flat angles P-C4'-P energy: -19.396 tors. eta vs tors. theta energy: -37.044 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: 6, replica: 5 ===================================== Write number: 360 Temperature: 1.150000 Total energy: -434.654322 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -434.654322 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -434.990830 (E_RNA) where: Base-Base interactions energy: -291.023 where: short stacking energy: -136.407 Base-Backbone interact. energy: -0.010 local terms energy: -143.957752 where: bonds (distance) C4'-P energy: -25.208 bonds (distance) P-C4' energy: -30.881 flat angles C4'-P-C4' energy: -29.120 flat angles P-C4'-P energy: -15.994 tors. eta vs tors. theta energy: -42.755 Dist. restrs. and SS energy: 0.337 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 360 Temperature: 1.200000 Total energy: -419.804405 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -419.804405 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -420.181242 (E_RNA) where: Base-Base interactions energy: -277.832 where: short stacking energy: -116.099 Base-Backbone interact. energy: -0.862 local terms energy: -141.487350 where: bonds (distance) C4'-P energy: -26.434 bonds (distance) P-C4' energy: -22.893 flat angles C4'-P-C4' energy: -31.864 flat angles P-C4'-P energy: -19.755 tors. eta vs tors. theta energy: -40.541 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: 3 ===================================== Write number: 360 Temperature: 1.250000 Total energy: -381.642525 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -381.642525 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -381.848475 (E_RNA) where: Base-Base interactions energy: -252.647 where: short stacking energy: -112.846 Base-Backbone interact. energy: -0.652 local terms energy: -128.549348 where: bonds (distance) C4'-P energy: -24.687 bonds (distance) P-C4' energy: -25.331 flat angles C4'-P-C4' energy: -27.747 flat angles P-C4'-P energy: -19.013 tors. eta vs tors. theta energy: -31.772 Dist. restrs. and SS energy: 0.206 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 360 Temperature: 1.300000 Total energy: -358.395709 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -358.395709 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -358.941628 (E_RNA) where: Base-Base interactions energy: -242.159 where: short stacking energy: -117.019 Base-Backbone interact. energy: -1.305 local terms energy: -115.477249 where: bonds (distance) C4'-P energy: -27.765 bonds (distance) P-C4' energy: -25.728 flat angles C4'-P-C4' energy: -25.396 flat angles P-C4'-P energy: -7.904 tors. eta vs tors. theta energy: -28.684 Dist. restrs. and SS energy: 0.546 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 360 Temperature: 1.350000 Total energy: -345.617407 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -345.617407 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -345.983735 (E_RNA) where: Base-Base interactions energy: -228.326 where: short stacking energy: -100.324 Base-Backbone interact. energy: -0.434 local terms energy: -117.224116 where: bonds (distance) C4'-P energy: -22.241 bonds (distance) P-C4' energy: -28.307 flat angles C4'-P-C4' energy: -28.920 flat angles P-C4'-P energy: -10.132 tors. eta vs tors. theta energy: -27.624 Dist. restrs. and SS energy: 0.366 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 361 Temperature: 0.900000 Total energy: -473.897877 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -473.897877 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -474.339302 (E_RNA) where: Base-Base interactions energy: -311.606 where: short stacking energy: -150.791 Base-Backbone interact. energy: -0.489 local terms energy: -162.244322 where: bonds (distance) C4'-P energy: -30.323 bonds (distance) P-C4' energy: -30.026 flat angles C4'-P-C4' energy: -27.889 flat angles P-C4'-P energy: -26.642 tors. eta vs tors. theta energy: -47.365 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: 10 ===================================== Write number: 361 Temperature: 0.950000 Total energy: -465.772274 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -465.772274 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -465.927405 (E_RNA) where: Base-Base interactions energy: -320.265 where: short stacking energy: -136.644 Base-Backbone interact. energy: -0.106 local terms energy: -145.555837 where: bonds (distance) C4'-P energy: -30.162 bonds (distance) P-C4' energy: -24.038 flat angles C4'-P-C4' energy: -30.509 flat angles P-C4'-P energy: -18.865 tors. eta vs tors. theta energy: -41.981 Dist. restrs. and SS energy: 0.155 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 361 Temperature: 1.000000 Total energy: -458.157689 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -458.157689 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -459.207061 (E_RNA) where: Base-Base interactions energy: -310.696 where: short stacking energy: -142.651 Base-Backbone interact. energy: -0.410 local terms energy: -148.100905 where: bonds (distance) C4'-P energy: -27.998 bonds (distance) P-C4' energy: -30.342 flat angles C4'-P-C4' energy: -27.088 flat angles P-C4'-P energy: -20.254 tors. eta vs tors. theta energy: -42.419 Dist. restrs. and SS energy: 1.049 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 361 Temperature: 1.050000 Total energy: -447.410849 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -447.410849 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -448.905052 (E_RNA) where: Base-Base interactions energy: -303.955 where: short stacking energy: -134.964 Base-Backbone interact. energy: -0.108 local terms energy: -144.842221 where: bonds (distance) C4'-P energy: -29.683 bonds (distance) P-C4' energy: -27.058 flat angles C4'-P-C4' energy: -29.788 flat angles P-C4'-P energy: -18.952 tors. eta vs tors. theta energy: -39.362 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: 5, replica: 7 ===================================== Write number: 361 Temperature: 1.100000 Total energy: -431.798956 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -431.798956 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -432.051377 (E_RNA) where: Base-Base interactions energy: -286.121 where: short stacking energy: -130.834 Base-Backbone interact. energy: -0.039 local terms energy: -145.890987 where: bonds (distance) C4'-P energy: -28.063 bonds (distance) P-C4' energy: -25.070 flat angles C4'-P-C4' energy: -31.565 flat angles P-C4'-P energy: -18.419 tors. eta vs tors. theta energy: -42.773 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: 2 ===================================== Write number: 361 Temperature: 1.150000 Total energy: -435.707238 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -435.707238 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -437.401397 (E_RNA) where: Base-Base interactions energy: -298.854 where: short stacking energy: -148.284 Base-Backbone interact. energy: -0.075 local terms energy: -138.472397 where: bonds (distance) C4'-P energy: -25.185 bonds (distance) P-C4' energy: -26.538 flat angles C4'-P-C4' energy: -27.440 flat angles P-C4'-P energy: -16.324 tors. eta vs tors. theta energy: -42.986 Dist. restrs. and SS energy: 1.694 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 361 Temperature: 1.200000 Total energy: -398.823118 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -398.823118 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -399.721007 (E_RNA) where: Base-Base interactions energy: -280.979 where: short stacking energy: -123.452 Base-Backbone interact. energy: 2.128 local terms energy: -120.869497 where: bonds (distance) C4'-P energy: -22.142 bonds (distance) P-C4' energy: -19.065 flat angles C4'-P-C4' energy: -28.211 flat angles P-C4'-P energy: -18.077 tors. eta vs tors. theta energy: -33.375 Dist. restrs. and SS energy: 0.898 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 361 Temperature: 1.250000 Total energy: -383.280870 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -383.280870 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -383.541235 (E_RNA) where: Base-Base interactions energy: -264.103 where: short stacking energy: -129.230 Base-Backbone interact. energy: 2.299 local terms energy: -121.737678 where: bonds (distance) C4'-P energy: -24.449 bonds (distance) P-C4' energy: -18.665 flat angles C4'-P-C4' energy: -23.553 flat angles P-C4'-P energy: -19.480 tors. eta vs tors. theta energy: -35.590 Dist. restrs. and SS energy: 0.260 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 361 Temperature: 1.300000 Total energy: -344.424758 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -344.424758 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -344.773806 (E_RNA) where: Base-Base interactions energy: -233.657 where: short stacking energy: -100.004 Base-Backbone interact. energy: 2.973 local terms energy: -114.089978 where: bonds (distance) C4'-P energy: -18.615 bonds (distance) P-C4' energy: -28.470 flat angles C4'-P-C4' energy: -24.012 flat angles P-C4'-P energy: -15.288 tors. eta vs tors. theta energy: -27.705 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: 9 ===================================== Write number: 361 Temperature: 1.350000 Total energy: -340.132567 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -340.132567 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -340.736584 (E_RNA) where: Base-Base interactions energy: -228.383 where: short stacking energy: -101.525 Base-Backbone interact. energy: -0.469 local terms energy: -111.883875 where: bonds (distance) C4'-P energy: -27.372 bonds (distance) P-C4' energy: -18.238 flat angles C4'-P-C4' energy: -25.974 flat angles P-C4'-P energy: -12.011 tors. eta vs tors. theta energy: -28.288 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: 1, replica: 10 ===================================== Write number: 362 Temperature: 0.900000 Total energy: -474.219867 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -474.219867 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -474.348271 (E_RNA) where: Base-Base interactions energy: -326.477 where: short stacking energy: -140.250 Base-Backbone interact. energy: -0.432 local terms energy: -147.439691 where: bonds (distance) C4'-P energy: -28.614 bonds (distance) P-C4' energy: -27.306 flat angles C4'-P-C4' energy: -26.200 flat angles P-C4'-P energy: -22.382 tors. eta vs tors. theta energy: -42.938 Dist. restrs. and SS energy: 0.128 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 362 Temperature: 0.950000 Total energy: -458.591651 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -458.591651 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -458.961628 (E_RNA) where: Base-Base interactions energy: -307.288 where: short stacking energy: -143.785 Base-Backbone interact. energy: -0.167 local terms energy: -151.505944 where: bonds (distance) C4'-P energy: -31.110 bonds (distance) P-C4' energy: -26.644 flat angles C4'-P-C4' energy: -28.602 flat angles P-C4'-P energy: -21.089 tors. eta vs tors. theta energy: -44.061 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: 3, replica: 8 ===================================== Write number: 362 Temperature: 1.000000 Total energy: -457.190656 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -457.190656 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -458.640327 (E_RNA) where: Base-Base interactions energy: -325.736 where: short stacking energy: -146.126 Base-Backbone interact. energy: -0.030 local terms energy: -132.874128 where: bonds (distance) C4'-P energy: -28.453 bonds (distance) P-C4' energy: -20.600 flat angles C4'-P-C4' energy: -26.431 flat angles P-C4'-P energy: -16.382 tors. eta vs tors. theta energy: -41.009 Dist. restrs. and SS energy: 1.450 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 362 Temperature: 1.050000 Total energy: -446.045487 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -446.045487 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -447.889871 (E_RNA) where: Base-Base interactions energy: -308.838 where: short stacking energy: -132.388 Base-Backbone interact. energy: -0.113 local terms energy: -138.938437 where: bonds (distance) C4'-P energy: -24.176 bonds (distance) P-C4' energy: -22.931 flat angles C4'-P-C4' energy: -28.101 flat angles P-C4'-P energy: -23.113 tors. eta vs tors. theta energy: -40.616 Dist. restrs. and SS energy: 1.844 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 362 Temperature: 1.100000 Total energy: -429.533190 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -429.533190 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -429.813996 (E_RNA) where: Base-Base interactions energy: -291.950 where: short stacking energy: -134.336 Base-Backbone interact. energy: -0.185 local terms energy: -137.679055 where: bonds (distance) C4'-P energy: -26.424 bonds (distance) P-C4' energy: -25.736 flat angles C4'-P-C4' energy: -25.595 flat angles P-C4'-P energy: -21.579 tors. eta vs tors. theta energy: -38.345 Dist. restrs. and SS energy: 0.281 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 362 Temperature: 1.150000 Total energy: -413.164983 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -413.164983 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -413.471104 (E_RNA) where: Base-Base interactions energy: -275.994 where: short stacking energy: -131.124 Base-Backbone interact. energy: -0.113 local terms energy: -137.363903 where: bonds (distance) C4'-P energy: -29.541 bonds (distance) P-C4' energy: -24.477 flat angles C4'-P-C4' energy: -25.431 flat angles P-C4'-P energy: -22.300 tors. eta vs tors. theta energy: -35.616 Dist. restrs. and SS energy: 0.306 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 362 Temperature: 1.200000 Total energy: -407.409845 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -407.409845 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -407.452968 (E_RNA) where: Base-Base interactions energy: -278.225 where: short stacking energy: -144.062 Base-Backbone interact. energy: -0.017 local terms energy: -129.210397 where: bonds (distance) C4'-P energy: -27.127 bonds (distance) P-C4' energy: -23.450 flat angles C4'-P-C4' energy: -25.814 flat angles P-C4'-P energy: -14.307 tors. eta vs tors. theta energy: -38.512 Dist. restrs. and SS energy: 0.043 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 362 Temperature: 1.250000 Total energy: -340.873949 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -340.873949 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -341.181793 (E_RNA) where: Base-Base interactions energy: -224.683 where: short stacking energy: -96.085 Base-Backbone interact. energy: -0.743 local terms energy: -115.755923 where: bonds (distance) C4'-P energy: -19.800 bonds (distance) P-C4' energy: -22.457 flat angles C4'-P-C4' energy: -27.008 flat angles P-C4'-P energy: -17.725 tors. eta vs tors. theta energy: -28.766 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: 9 ===================================== Write number: 362 Temperature: 1.300000 Total energy: -367.846877 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -367.846877 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -370.163452 (E_RNA) where: Base-Base interactions energy: -251.301 where: short stacking energy: -111.886 Base-Backbone interact. energy: 1.023 local terms energy: -119.884625 where: bonds (distance) C4'-P energy: -24.532 bonds (distance) P-C4' energy: -19.048 flat angles C4'-P-C4' energy: -27.752 flat angles P-C4'-P energy: -17.930 tors. eta vs tors. theta energy: -30.622 Dist. restrs. and SS energy: 2.317 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 362 Temperature: 1.350000 Total energy: -359.753624 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -359.753624 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -362.311630 (E_RNA) where: Base-Base interactions energy: -253.482 where: short stacking energy: -106.579 Base-Backbone interact. energy: -0.351 local terms energy: -108.479259 where: bonds (distance) C4'-P energy: -15.871 bonds (distance) P-C4' energy: -24.650 flat angles C4'-P-C4' energy: -21.713 flat angles P-C4'-P energy: -15.038 tors. eta vs tors. theta energy: -31.207 Dist. restrs. and SS energy: 2.558 (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: 10 ===================================== Write number: 363 Temperature: 0.900000 Total energy: -476.309411 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.309411 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -476.574518 (E_RNA) where: Base-Base interactions energy: -335.260 where: short stacking energy: -149.471 Base-Backbone interact. energy: 0.659 local terms energy: -141.973457 where: bonds (distance) C4'-P energy: -24.844 bonds (distance) P-C4' energy: -22.174 flat angles C4'-P-C4' energy: -32.220 flat angles P-C4'-P energy: -21.426 tors. eta vs tors. theta energy: -41.310 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: 2, replica: 8 ===================================== Write number: 363 Temperature: 0.950000 Total energy: -460.528124 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -460.528124 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -461.900153 (E_RNA) where: Base-Base interactions energy: -316.478 where: short stacking energy: -144.435 Base-Backbone interact. energy: -0.028 local terms energy: -145.394084 where: bonds (distance) C4'-P energy: -26.686 bonds (distance) P-C4' energy: -23.612 flat angles C4'-P-C4' energy: -34.409 flat angles P-C4'-P energy: -17.849 tors. eta vs tors. theta energy: -42.838 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: 3, replica: 6 ===================================== Write number: 363 Temperature: 1.000000 Total energy: -457.073303 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -457.073303 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -457.549435 (E_RNA) where: Base-Base interactions energy: -320.909 where: short stacking energy: -155.621 Base-Backbone interact. energy: 0.116 local terms energy: -136.756992 where: bonds (distance) C4'-P energy: -23.782 bonds (distance) P-C4' energy: -22.649 flat angles C4'-P-C4' energy: -30.134 flat angles P-C4'-P energy: -17.404 tors. eta vs tors. theta energy: -42.788 Dist. restrs. and SS energy: 0.476 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 363 Temperature: 1.050000 Total energy: -442.127790 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -442.127790 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -442.139503 (E_RNA) where: Base-Base interactions energy: -301.295 where: short stacking energy: -132.878 Base-Backbone interact. energy: -1.018 local terms energy: -139.826564 where: bonds (distance) C4'-P energy: -19.719 bonds (distance) P-C4' energy: -31.900 flat angles C4'-P-C4' energy: -26.706 flat angles P-C4'-P energy: -19.502 tors. eta vs tors. theta energy: -41.999 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: 2 ===================================== Write number: 363 Temperature: 1.100000 Total energy: -421.029304 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -421.029304 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -421.406620 (E_RNA) where: Base-Base interactions energy: -288.558 where: short stacking energy: -130.979 Base-Backbone interact. energy: 2.556 local terms energy: -135.405163 where: bonds (distance) C4'-P energy: -22.769 bonds (distance) P-C4' energy: -27.161 flat angles C4'-P-C4' energy: -25.719 flat angles P-C4'-P energy: -18.597 tors. eta vs tors. theta energy: -41.159 Dist. restrs. and SS energy: 0.377 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 363 Temperature: 1.150000 Total energy: -419.935272 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -419.935272 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -420.067857 (E_RNA) where: Base-Base interactions energy: -290.091 where: short stacking energy: -132.866 Base-Backbone interact. energy: -0.564 local terms energy: -129.413124 where: bonds (distance) C4'-P energy: -16.294 bonds (distance) P-C4' energy: -24.764 flat angles C4'-P-C4' energy: -26.582 flat angles P-C4'-P energy: -21.432 tors. eta vs tors. theta energy: -40.341 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: 7, replica: 3 ===================================== Write number: 363 Temperature: 1.200000 Total energy: -401.699923 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -401.699923 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -403.566905 (E_RNA) where: Base-Base interactions energy: -264.269 where: short stacking energy: -122.562 Base-Backbone interact. energy: 0.394 local terms energy: -139.692214 where: bonds (distance) C4'-P energy: -23.414 bonds (distance) P-C4' energy: -27.654 flat angles C4'-P-C4' energy: -26.534 flat angles P-C4'-P energy: -24.254 tors. eta vs tors. theta energy: -37.837 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: 8, replica: 5 ===================================== Write number: 363 Temperature: 1.250000 Total energy: -373.794744 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -373.794744 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -376.449867 (E_RNA) where: Base-Base interactions energy: -252.495 where: short stacking energy: -120.356 Base-Backbone interact. energy: -0.031 local terms energy: -123.923783 where: bonds (distance) C4'-P energy: -17.760 bonds (distance) P-C4' energy: -26.364 flat angles C4'-P-C4' energy: -26.931 flat angles P-C4'-P energy: -16.334 tors. eta vs tors. theta energy: -36.535 Dist. restrs. and SS energy: 2.655 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 363 Temperature: 1.300000 Total energy: -350.941697 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -350.941697 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -351.722129 (E_RNA) where: Base-Base interactions energy: -224.231 where: short stacking energy: -110.464 Base-Backbone interact. energy: -0.400 local terms energy: -127.091111 where: bonds (distance) C4'-P energy: -28.465 bonds (distance) P-C4' energy: -24.872 flat angles C4'-P-C4' energy: -17.344 flat angles P-C4'-P energy: -22.163 tors. eta vs tors. theta energy: -34.247 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: 10, replica: 1 ===================================== Write number: 363 Temperature: 1.350000 Total energy: -334.191767 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -334.191767 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -334.768074 (E_RNA) where: Base-Base interactions energy: -217.088 where: short stacking energy: -107.163 Base-Backbone interact. energy: -0.308 local terms energy: -117.371544 where: bonds (distance) C4'-P energy: -14.617 bonds (distance) P-C4' energy: -26.861 flat angles C4'-P-C4' energy: -27.339 flat angles P-C4'-P energy: -23.423 tors. eta vs tors. theta energy: -25.132 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: 8 ===================================== Write number: 364 Temperature: 0.900000 Total energy: -473.990518 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -473.990518 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -475.198939 (E_RNA) where: Base-Base interactions energy: -326.929 where: short stacking energy: -144.799 Base-Backbone interact. energy: -0.637 local terms energy: -147.633054 where: bonds (distance) C4'-P energy: -25.350 bonds (distance) P-C4' energy: -26.663 flat angles C4'-P-C4' energy: -27.027 flat angles P-C4'-P energy: -23.609 tors. eta vs tors. theta energy: -44.985 Dist. restrs. and SS energy: 1.208 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 364 Temperature: 0.950000 Total energy: -477.607043 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.607043 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.624311 (E_RNA) where: Base-Base interactions energy: -339.843 where: short stacking energy: -143.625 Base-Backbone interact. energy: -0.122 local terms energy: -137.659689 where: bonds (distance) C4'-P energy: -25.447 bonds (distance) P-C4' energy: -22.826 flat angles C4'-P-C4' energy: -30.170 flat angles P-C4'-P energy: -21.978 tors. eta vs tors. theta energy: -37.239 Dist. restrs. and SS energy: 0.017 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 364 Temperature: 1.000000 Total energy: -452.551917 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -452.551917 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -453.409367 (E_RNA) where: Base-Base interactions energy: -313.175 where: short stacking energy: -139.101 Base-Backbone interact. energy: -0.211 local terms energy: -140.023750 where: bonds (distance) C4'-P energy: -23.769 bonds (distance) P-C4' energy: -23.575 flat angles C4'-P-C4' energy: -28.768 flat angles P-C4'-P energy: -16.932 tors. eta vs tors. theta energy: -46.980 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: 4, replica: 6 ===================================== Write number: 364 Temperature: 1.050000 Total energy: -440.185467 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -440.185467 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -440.369478 (E_RNA) where: Base-Base interactions energy: -298.893 where: short stacking energy: -148.606 Base-Backbone interact. energy: 0.426 local terms energy: -141.901627 where: bonds (distance) C4'-P energy: -20.094 bonds (distance) P-C4' energy: -27.072 flat angles C4'-P-C4' energy: -29.541 flat angles P-C4'-P energy: -19.993 tors. eta vs tors. theta energy: -45.202 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: 2 ===================================== Write number: 364 Temperature: 1.100000 Total energy: -420.663931 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -420.663931 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -422.657178 (E_RNA) where: Base-Base interactions energy: -282.938 where: short stacking energy: -127.248 Base-Backbone interact. energy: -0.589 local terms energy: -139.130879 where: bonds (distance) C4'-P energy: -21.854 bonds (distance) P-C4' energy: -26.918 flat angles C4'-P-C4' energy: -30.159 flat angles P-C4'-P energy: -17.909 tors. eta vs tors. theta energy: -42.291 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: 6, replica: 7 ===================================== Write number: 364 Temperature: 1.150000 Total energy: -377.231544 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -377.231544 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -379.789959 (E_RNA) where: Base-Base interactions energy: -253.286 where: short stacking energy: -122.581 Base-Backbone interact. energy: -0.723 local terms energy: -125.780894 where: bonds (distance) C4'-P energy: -26.471 bonds (distance) P-C4' energy: -21.062 flat angles C4'-P-C4' energy: -30.571 flat angles P-C4'-P energy: -18.253 tors. eta vs tors. theta energy: -29.424 Dist. restrs. and SS energy: 2.558 (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: 5 ===================================== Write number: 364 Temperature: 1.200000 Total energy: -383.595321 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -383.595321 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -384.005640 (E_RNA) where: Base-Base interactions energy: -264.043 where: short stacking energy: -125.025 Base-Backbone interact. energy: -0.583 local terms energy: -119.379845 where: bonds (distance) C4'-P energy: -14.969 bonds (distance) P-C4' energy: -28.207 flat angles C4'-P-C4' energy: -22.495 flat angles P-C4'-P energy: -18.836 tors. eta vs tors. theta energy: -34.873 Dist. restrs. and SS energy: 0.410 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 364 Temperature: 1.250000 Total energy: -381.110045 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -381.110045 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -382.641433 (E_RNA) where: Base-Base interactions energy: -274.478 where: short stacking energy: -108.781 Base-Backbone interact. energy: 0.891 local terms energy: -109.054778 where: bonds (distance) C4'-P energy: -22.026 bonds (distance) P-C4' energy: -19.426 flat angles C4'-P-C4' energy: -18.982 flat angles P-C4'-P energy: -18.216 tors. eta vs tors. theta energy: -30.405 Dist. restrs. and SS energy: 1.531 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 364 Temperature: 1.300000 Total energy: -347.460156 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -347.460156 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -349.701650 (E_RNA) where: Base-Base interactions energy: -242.274 where: short stacking energy: -106.355 Base-Backbone interact. energy: -0.295 local terms energy: -107.133122 where: bonds (distance) C4'-P energy: -18.400 bonds (distance) P-C4' energy: -21.673 flat angles C4'-P-C4' energy: -30.788 flat angles P-C4'-P energy: -14.058 tors. eta vs tors. theta energy: -22.213 Dist. restrs. and SS energy: 2.241 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 364 Temperature: 1.350000 Total energy: -346.995436 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -346.995436 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -347.626834 (E_RNA) where: Base-Base interactions energy: -222.243 where: short stacking energy: -107.665 Base-Backbone interact. energy: -0.861 local terms energy: -124.522966 where: bonds (distance) C4'-P energy: -18.126 bonds (distance) P-C4' energy: -20.654 flat angles C4'-P-C4' energy: -30.675 flat angles P-C4'-P energy: -19.256 tors. eta vs tors. theta energy: -35.812 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: 1, replica: 8 ===================================== Write number: 365 Temperature: 0.900000 Total energy: -473.540355 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -473.540355 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -475.082096 (E_RNA) where: Base-Base interactions energy: -323.060 where: short stacking energy: -148.693 Base-Backbone interact. energy: -0.057 local terms energy: -151.965139 where: bonds (distance) C4'-P energy: -28.949 bonds (distance) P-C4' energy: -26.607 flat angles C4'-P-C4' energy: -31.201 flat angles P-C4'-P energy: -17.230 tors. eta vs tors. theta energy: -47.978 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: 2, replica: 10 ===================================== Write number: 365 Temperature: 0.950000 Total energy: -468.442061 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -468.442061 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -468.625726 (E_RNA) where: Base-Base interactions energy: -313.882 where: short stacking energy: -156.725 Base-Backbone interact. energy: 0.581 local terms energy: -155.324698 where: bonds (distance) C4'-P energy: -26.771 bonds (distance) P-C4' energy: -28.210 flat angles C4'-P-C4' energy: -31.093 flat angles P-C4'-P energy: -23.938 tors. eta vs tors. theta energy: -45.312 Dist. restrs. and SS energy: 0.184 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 365 Temperature: 1.000000 Total energy: -451.769776 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -451.769776 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -452.917540 (E_RNA) where: Base-Base interactions energy: -312.807 where: short stacking energy: -131.669 Base-Backbone interact. energy: -0.312 local terms energy: -139.799303 where: bonds (distance) C4'-P energy: -24.011 bonds (distance) P-C4' energy: -21.139 flat angles C4'-P-C4' energy: -29.470 flat angles P-C4'-P energy: -21.349 tors. eta vs tors. theta energy: -43.831 Dist. restrs. and SS energy: 1.148 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 365 Temperature: 1.050000 Total energy: -429.819920 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -429.819920 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -430.044373 (E_RNA) where: Base-Base interactions energy: -285.804 where: short stacking energy: -139.187 Base-Backbone interact. energy: -0.255 local terms energy: -143.984483 where: bonds (distance) C4'-P energy: -28.357 bonds (distance) P-C4' energy: -25.162 flat angles C4'-P-C4' energy: -29.027 flat angles P-C4'-P energy: -17.336 tors. eta vs tors. theta energy: -44.102 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: 2 ===================================== Write number: 365 Temperature: 1.100000 Total energy: -419.151718 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -419.151718 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -419.294330 (E_RNA) where: Base-Base interactions energy: -283.328 where: short stacking energy: -127.217 Base-Backbone interact. energy: -0.413 local terms energy: -135.553244 where: bonds (distance) C4'-P energy: -23.510 bonds (distance) P-C4' energy: -21.758 flat angles C4'-P-C4' energy: -30.602 flat angles P-C4'-P energy: -16.728 tors. eta vs tors. theta energy: -42.955 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: 5 ===================================== Write number: 365 Temperature: 1.150000 Total energy: -405.115914 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -405.115914 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -405.368470 (E_RNA) where: Base-Base interactions energy: -282.127 where: short stacking energy: -126.033 Base-Backbone interact. energy: -0.094 local terms energy: -123.147260 where: bonds (distance) C4'-P energy: -20.293 bonds (distance) P-C4' energy: -27.348 flat angles C4'-P-C4' energy: -28.205 flat angles P-C4'-P energy: -11.155 tors. eta vs tors. theta energy: -36.146 Dist. restrs. and SS energy: 0.253 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 365 Temperature: 1.200000 Total energy: -368.696952 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -368.696952 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -369.455222 (E_RNA) where: Base-Base interactions energy: -255.573 where: short stacking energy: -110.274 Base-Backbone interact. energy: -0.087 local terms energy: -113.795427 where: bonds (distance) C4'-P energy: -26.927 bonds (distance) P-C4' energy: -26.462 flat angles C4'-P-C4' energy: -22.720 flat angles P-C4'-P energy: -12.236 tors. eta vs tors. theta energy: -25.451 Dist. restrs. and SS energy: 0.758 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 365 Temperature: 1.250000 Total energy: -362.743111 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -362.743111 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -362.974182 (E_RNA) where: Base-Base interactions energy: -261.493 where: short stacking energy: -120.676 Base-Backbone interact. energy: -0.580 local terms energy: -100.901508 where: bonds (distance) C4'-P energy: -14.870 bonds (distance) P-C4' energy: -20.011 flat angles C4'-P-C4' energy: -20.131 flat angles P-C4'-P energy: -18.583 tors. eta vs tors. theta energy: -27.307 Dist. restrs. and SS energy: 0.231 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 365 Temperature: 1.300000 Total energy: -358.834069 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -358.834069 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -359.226611 (E_RNA) where: Base-Base interactions energy: -232.314 where: short stacking energy: -109.854 Base-Backbone interact. energy: -0.082 local terms energy: -126.831177 where: bonds (distance) C4'-P energy: -27.173 bonds (distance) P-C4' energy: -22.799 flat angles C4'-P-C4' energy: -25.267 flat angles P-C4'-P energy: -12.792 tors. eta vs tors. theta energy: -38.801 Dist. restrs. and SS energy: 0.393 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 365 Temperature: 1.350000 Total energy: -378.748621 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -378.748621 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -379.042438 (E_RNA) where: Base-Base interactions energy: -259.161 where: short stacking energy: -114.113 Base-Backbone interact. energy: -0.154 local terms energy: -119.727631 where: bonds (distance) C4'-P energy: -21.643 bonds (distance) P-C4' energy: -20.096 flat angles C4'-P-C4' energy: -24.467 flat angles P-C4'-P energy: -18.219 tors. eta vs tors. theta energy: -35.302 Dist. restrs. and SS energy: 0.294 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 366 Temperature: 0.900000 Total energy: -478.249355 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -478.249355 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.701540 (E_RNA) where: Base-Base interactions energy: -326.218 where: short stacking energy: -149.859 Base-Backbone interact. energy: -0.302 local terms energy: -153.181093 where: bonds (distance) C4'-P energy: -28.879 bonds (distance) P-C4' energy: -28.943 flat angles C4'-P-C4' energy: -30.170 flat angles P-C4'-P energy: -20.356 tors. eta vs tors. theta energy: -44.834 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: 2, replica: 10 ===================================== Write number: 366 Temperature: 0.950000 Total energy: -460.007363 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -460.007363 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -460.517732 (E_RNA) where: Base-Base interactions energy: -317.639 where: short stacking energy: -149.194 Base-Backbone interact. energy: -0.008 local terms energy: -142.870284 where: bonds (distance) C4'-P energy: -23.447 bonds (distance) P-C4' energy: -22.242 flat angles C4'-P-C4' energy: -30.654 flat angles P-C4'-P energy: -23.736 tors. eta vs tors. theta energy: -42.791 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: 3, replica: 6 ===================================== Write number: 366 Temperature: 1.000000 Total energy: -438.961993 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -438.961993 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -441.002635 (E_RNA) where: Base-Base interactions energy: -300.374 where: short stacking energy: -132.668 Base-Backbone interact. energy: -0.629 local terms energy: -139.999690 where: bonds (distance) C4'-P energy: -28.097 bonds (distance) P-C4' energy: -24.188 flat angles C4'-P-C4' energy: -29.740 flat angles P-C4'-P energy: -21.261 tors. eta vs tors. theta energy: -36.713 Dist. restrs. and SS energy: 2.041 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 366 Temperature: 1.050000 Total energy: -448.193595 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -448.193595 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -450.008526 (E_RNA) where: Base-Base interactions energy: -309.634 where: short stacking energy: -136.722 Base-Backbone interact. energy: -0.005 local terms energy: -140.369591 where: bonds (distance) C4'-P energy: -26.257 bonds (distance) P-C4' energy: -28.669 flat angles C4'-P-C4' energy: -22.611 flat angles P-C4'-P energy: -18.369 tors. eta vs tors. theta energy: -44.463 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: 5, replica: 5 ===================================== Write number: 366 Temperature: 1.100000 Total energy: -411.236218 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -411.236218 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -411.474546 (E_RNA) where: Base-Base interactions energy: -274.265 where: short stacking energy: -128.907 Base-Backbone interact. energy: 0.744 local terms energy: -137.953680 where: bonds (distance) C4'-P energy: -26.209 bonds (distance) P-C4' energy: -27.298 flat angles C4'-P-C4' energy: -28.864 flat angles P-C4'-P energy: -18.354 tors. eta vs tors. theta energy: -37.229 Dist. restrs. and SS energy: 0.238 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 366 Temperature: 1.150000 Total energy: -418.478922 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -418.478922 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -419.440786 (E_RNA) where: Base-Base interactions energy: -291.595 where: short stacking energy: -133.702 Base-Backbone interact. energy: -0.089 local terms energy: -127.756663 where: bonds (distance) C4'-P energy: -26.791 bonds (distance) P-C4' energy: -18.850 flat angles C4'-P-C4' energy: -28.424 flat angles P-C4'-P energy: -15.136 tors. eta vs tors. theta energy: -38.556 Dist. restrs. and SS energy: 0.962 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 366 Temperature: 1.200000 Total energy: -377.966146 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -377.966146 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -379.815381 (E_RNA) where: Base-Base interactions energy: -249.803 where: short stacking energy: -110.158 Base-Backbone interact. energy: -0.748 local terms energy: -129.264113 where: bonds (distance) C4'-P energy: -18.146 bonds (distance) P-C4' energy: -29.730 flat angles C4'-P-C4' energy: -30.335 flat angles P-C4'-P energy: -19.083 tors. eta vs tors. theta energy: -31.970 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: 8, replica: 9 ===================================== Write number: 366 Temperature: 1.250000 Total energy: -372.137626 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -372.137626 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -372.215784 (E_RNA) where: Base-Base interactions energy: -255.658 where: short stacking energy: -114.329 Base-Backbone interact. energy: -0.469 local terms energy: -116.088638 where: bonds (distance) C4'-P energy: -20.583 bonds (distance) P-C4' energy: -16.694 flat angles C4'-P-C4' energy: -26.671 flat angles P-C4'-P energy: -17.414 tors. eta vs tors. theta energy: -34.728 Dist. restrs. and SS energy: 0.078 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 366 Temperature: 1.300000 Total energy: -364.904663 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -364.904663 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -366.545288 (E_RNA) where: Base-Base interactions energy: -248.333 where: short stacking energy: -107.116 Base-Backbone interact. energy: -0.174 local terms energy: -118.037931 where: bonds (distance) C4'-P energy: -24.553 bonds (distance) P-C4' energy: -23.359 flat angles C4'-P-C4' energy: -30.447 flat angles P-C4'-P energy: -2.519 tors. eta vs tors. theta energy: -37.161 Dist. restrs. and SS energy: 1.641 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 366 Temperature: 1.350000 Total energy: -346.013824 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -346.013824 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -347.077355 (E_RNA) where: Base-Base interactions energy: -231.656 where: short stacking energy: -99.509 Base-Backbone interact. energy: -0.488 local terms energy: -114.932628 where: bonds (distance) C4'-P energy: -26.647 bonds (distance) P-C4' energy: -24.128 flat angles C4'-P-C4' energy: -21.470 flat angles P-C4'-P energy: -11.952 tors. eta vs tors. theta energy: -30.735 Dist. restrs. and SS energy: 1.064 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 367 Temperature: 0.900000 Total energy: -472.339769 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -472.339769 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -473.921217 (E_RNA) where: Base-Base interactions energy: -319.925 where: short stacking energy: -148.022 Base-Backbone interact. energy: -0.455 local terms energy: -153.541100 where: bonds (distance) C4'-P energy: -28.858 bonds (distance) P-C4' energy: -25.017 flat angles C4'-P-C4' energy: -32.047 flat angles P-C4'-P energy: -22.324 tors. eta vs tors. theta energy: -45.295 Dist. restrs. and SS energy: 1.581 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 367 Temperature: 0.950000 Total energy: -461.080026 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -461.080026 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -461.146503 (E_RNA) where: Base-Base interactions energy: -310.923 where: short stacking energy: -142.955 Base-Backbone interact. energy: -0.054 local terms energy: -150.169530 where: bonds (distance) C4'-P energy: -25.137 bonds (distance) P-C4' energy: -27.577 flat angles C4'-P-C4' energy: -29.962 flat angles P-C4'-P energy: -22.237 tors. eta vs tors. theta energy: -45.256 Dist. restrs. and SS energy: 0.066 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 367 Temperature: 1.000000 Total energy: -458.826800 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -458.826800 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -460.270159 (E_RNA) where: Base-Base interactions energy: -320.124 where: short stacking energy: -134.414 Base-Backbone interact. energy: -0.065 local terms energy: -140.081124 where: bonds (distance) C4'-P energy: -28.838 bonds (distance) P-C4' energy: -25.513 flat angles C4'-P-C4' energy: -25.902 flat angles P-C4'-P energy: -20.462 tors. eta vs tors. theta energy: -39.366 Dist. restrs. and SS energy: 1.443 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 367 Temperature: 1.050000 Total energy: -431.219294 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -431.219294 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -431.478029 (E_RNA) where: Base-Base interactions energy: -277.707 where: short stacking energy: -143.450 Base-Backbone interact. energy: -0.006 local terms energy: -153.764840 where: bonds (distance) C4'-P energy: -29.862 bonds (distance) P-C4' energy: -25.946 flat angles C4'-P-C4' energy: -32.249 flat angles P-C4'-P energy: -24.059 tors. eta vs tors. theta energy: -41.649 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: 4 ===================================== Write number: 367 Temperature: 1.100000 Total energy: -427.059245 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -427.059245 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -427.229507 (E_RNA) where: Base-Base interactions energy: -290.317 where: short stacking energy: -136.967 Base-Backbone interact. energy: -0.138 local terms energy: -136.774744 where: bonds (distance) C4'-P energy: -24.867 bonds (distance) P-C4' energy: -22.826 flat angles C4'-P-C4' energy: -29.803 flat angles P-C4'-P energy: -15.060 tors. eta vs tors. theta energy: -44.218 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: 7 ===================================== Write number: 367 Temperature: 1.150000 Total energy: -397.122044 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -397.122044 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -397.520056 (E_RNA) where: Base-Base interactions energy: -259.725 where: short stacking energy: -128.555 Base-Backbone interact. energy: -0.942 local terms energy: -136.852507 where: bonds (distance) C4'-P energy: -23.341 bonds (distance) P-C4' energy: -31.015 flat angles C4'-P-C4' energy: -28.634 flat angles P-C4'-P energy: -19.803 tors. eta vs tors. theta energy: -34.060 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: 2 ===================================== Write number: 367 Temperature: 1.200000 Total energy: -410.395286 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -410.395286 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -410.544388 (E_RNA) where: Base-Base interactions energy: -275.414 where: short stacking energy: -119.584 Base-Backbone interact. energy: 0.786 local terms energy: -135.916285 where: bonds (distance) C4'-P energy: -28.909 bonds (distance) P-C4' energy: -28.017 flat angles C4'-P-C4' energy: -28.348 flat angles P-C4'-P energy: -15.509 tors. eta vs tors. theta energy: -35.132 Dist. restrs. and SS energy: 0.149 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 367 Temperature: 1.250000 Total energy: -387.109677 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -387.109677 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -387.339045 (E_RNA) where: Base-Base interactions energy: -261.998 where: short stacking energy: -133.987 Base-Backbone interact. energy: -0.001 local terms energy: -125.340092 where: bonds (distance) C4'-P energy: -20.268 bonds (distance) P-C4' energy: -18.485 flat angles C4'-P-C4' energy: -27.386 flat angles P-C4'-P energy: -18.589 tors. eta vs tors. theta energy: -40.613 Dist. restrs. and SS energy: 0.229 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 367 Temperature: 1.300000 Total energy: -376.560964 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -376.560964 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -376.834815 (E_RNA) where: Base-Base interactions energy: -256.686 where: short stacking energy: -111.522 Base-Backbone interact. energy: -0.769 local terms energy: -119.380557 where: bonds (distance) C4'-P energy: -21.693 bonds (distance) P-C4' energy: -23.279 flat angles C4'-P-C4' energy: -30.956 flat angles P-C4'-P energy: -17.026 tors. eta vs tors. theta energy: -26.428 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: 3 ===================================== Write number: 367 Temperature: 1.350000 Total energy: -372.706202 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -372.706202 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -373.057240 (E_RNA) where: Base-Base interactions energy: -250.247 where: short stacking energy: -106.829 Base-Backbone interact. energy: -1.137 local terms energy: -121.672398 where: bonds (distance) C4'-P energy: -19.932 bonds (distance) P-C4' energy: -26.399 flat angles C4'-P-C4' energy: -32.712 flat angles P-C4'-P energy: -13.233 tors. eta vs tors. theta energy: -29.397 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: 1, replica: 10 ===================================== Write number: 368 Temperature: 0.900000 Total energy: -470.283425 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -470.283425 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -470.689898 (E_RNA) where: Base-Base interactions energy: -312.785 where: short stacking energy: -152.208 Base-Backbone interact. energy: -0.360 local terms energy: -157.544225 where: bonds (distance) C4'-P energy: -29.467 bonds (distance) P-C4' energy: -29.076 flat angles C4'-P-C4' energy: -30.468 flat angles P-C4'-P energy: -21.742 tors. eta vs tors. theta energy: -46.791 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: 2, replica: 8 ===================================== Write number: 368 Temperature: 0.950000 Total energy: -457.170029 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -457.170029 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -457.794290 (E_RNA) where: Base-Base interactions energy: -317.825 where: short stacking energy: -146.005 Base-Backbone interact. energy: -0.011 local terms energy: -139.958579 where: bonds (distance) C4'-P energy: -23.471 bonds (distance) P-C4' energy: -23.333 flat angles C4'-P-C4' energy: -32.363 flat angles P-C4'-P energy: -16.244 tors. eta vs tors. theta energy: -44.548 Dist. restrs. and SS energy: 0.624 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 368 Temperature: 1.000000 Total energy: -423.360635 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -423.360635 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -423.987393 (E_RNA) where: Base-Base interactions energy: -282.878 where: short stacking energy: -141.463 Base-Backbone interact. energy: -0.307 local terms energy: -140.802618 where: bonds (distance) C4'-P energy: -26.614 bonds (distance) P-C4' energy: -27.220 flat angles C4'-P-C4' energy: -28.909 flat angles P-C4'-P energy: -13.600 tors. eta vs tors. theta energy: -44.460 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: 4, replica: 6 ===================================== Write number: 368 Temperature: 1.050000 Total energy: -439.465977 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -439.465977 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -441.779506 (E_RNA) where: Base-Base interactions energy: -303.580 where: short stacking energy: -122.786 Base-Backbone interact. energy: 0.143 local terms energy: -138.341957 where: bonds (distance) C4'-P energy: -23.894 bonds (distance) P-C4' energy: -24.854 flat angles C4'-P-C4' energy: -28.304 flat angles P-C4'-P energy: -19.524 tors. eta vs tors. theta energy: -41.766 Dist. restrs. and SS energy: 2.314 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 368 Temperature: 1.100000 Total energy: -380.203223 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -380.203223 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -381.667095 (E_RNA) where: Base-Base interactions energy: -254.123 where: short stacking energy: -126.537 Base-Backbone interact. energy: 0.459 local terms energy: -128.002890 where: bonds (distance) C4'-P energy: -25.259 bonds (distance) P-C4' energy: -21.749 flat angles C4'-P-C4' energy: -28.006 flat angles P-C4'-P energy: -17.897 tors. eta vs tors. theta energy: -35.091 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: 6, replica: 4 ===================================== Write number: 368 Temperature: 1.150000 Total energy: -429.131509 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -429.131509 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -430.531534 (E_RNA) where: Base-Base interactions energy: -299.246 where: short stacking energy: -140.075 Base-Backbone interact. energy: 0.056 local terms energy: -131.341149 where: bonds (distance) C4'-P energy: -24.508 bonds (distance) P-C4' energy: -29.758 flat angles C4'-P-C4' energy: -25.833 flat angles P-C4'-P energy: -10.472 tors. eta vs tors. theta energy: -40.771 Dist. restrs. and SS energy: 1.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 368 Temperature: 1.200000 Total energy: -405.290435 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -405.290435 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -406.571901 (E_RNA) where: Base-Base interactions energy: -277.891 where: short stacking energy: -129.042 Base-Backbone interact. energy: -0.110 local terms energy: -128.570983 where: bonds (distance) C4'-P energy: -21.522 bonds (distance) P-C4' energy: -21.972 flat angles C4'-P-C4' energy: -26.781 flat angles P-C4'-P energy: -18.203 tors. eta vs tors. theta energy: -40.093 Dist. restrs. and SS energy: 1.281 (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: 9 ===================================== Write number: 368 Temperature: 1.250000 Total energy: -364.569098 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -364.569098 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -365.798858 (E_RNA) where: Base-Base interactions energy: -245.354 where: short stacking energy: -114.027 Base-Backbone interact. energy: -0.239 local terms energy: -120.206313 where: bonds (distance) C4'-P energy: -22.600 bonds (distance) P-C4' energy: -22.890 flat angles C4'-P-C4' energy: -28.535 flat angles P-C4'-P energy: -12.944 tors. eta vs tors. theta energy: -33.237 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: 9, replica: 1 ===================================== Write number: 368 Temperature: 1.300000 Total energy: -364.559901 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -364.559901 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -365.100745 (E_RNA) where: Base-Base interactions energy: -239.491 where: short stacking energy: -114.880 Base-Backbone interact. energy: 1.175 local terms energy: -126.784270 where: bonds (distance) C4'-P energy: -22.160 bonds (distance) P-C4' energy: -23.349 flat angles C4'-P-C4' energy: -26.234 flat angles P-C4'-P energy: -20.534 tors. eta vs tors. theta energy: -34.508 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: 3 ===================================== Write number: 368 Temperature: 1.350000 Total energy: -329.142517 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -329.142517 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -331.267875 (E_RNA) where: Base-Base interactions energy: -216.323 where: short stacking energy: -96.847 Base-Backbone interact. energy: -0.441 local terms energy: -114.503234 where: bonds (distance) C4'-P energy: -20.888 bonds (distance) P-C4' energy: -20.993 flat angles C4'-P-C4' energy: -22.974 flat angles P-C4'-P energy: -20.063 tors. eta vs tors. theta energy: -29.585 Dist. restrs. and SS energy: 2.125 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 369 Temperature: 0.900000 Total energy: -467.250776 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -467.250776 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -467.415722 (E_RNA) where: Base-Base interactions energy: -312.955 where: short stacking energy: -153.020 Base-Backbone interact. energy: -0.095 local terms energy: -154.365534 where: bonds (distance) C4'-P energy: -25.350 bonds (distance) P-C4' energy: -30.295 flat angles C4'-P-C4' energy: -33.750 flat angles P-C4'-P energy: -18.225 tors. eta vs tors. theta energy: -46.746 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: 8 ===================================== Write number: 369 Temperature: 0.950000 Total energy: -474.533668 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -474.533668 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -475.789946 (E_RNA) where: Base-Base interactions energy: -322.659 where: short stacking energy: -141.904 Base-Backbone interact. energy: -0.007 local terms energy: -153.123927 where: bonds (distance) C4'-P energy: -24.209 bonds (distance) P-C4' energy: -29.584 flat angles C4'-P-C4' energy: -31.365 flat angles P-C4'-P energy: -24.814 tors. eta vs tors. theta energy: -43.152 Dist. restrs. and SS energy: 1.256 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 369 Temperature: 1.000000 Total energy: -433.119557 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -433.119557 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -433.403615 (E_RNA) where: Base-Base interactions energy: -294.301 where: short stacking energy: -150.570 Base-Backbone interact. energy: 2.245 local terms energy: -141.347269 where: bonds (distance) C4'-P energy: -26.386 bonds (distance) P-C4' energy: -22.132 flat angles C4'-P-C4' energy: -33.158 flat angles P-C4'-P energy: -19.821 tors. eta vs tors. theta energy: -39.851 Dist. restrs. and SS energy: 0.284 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 369 Temperature: 1.050000 Total energy: -389.306199 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -389.306199 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -390.006292 (E_RNA) where: Base-Base interactions energy: -265.734 where: short stacking energy: -124.868 Base-Backbone interact. energy: -0.665 local terms energy: -123.606843 where: bonds (distance) C4'-P energy: -25.033 bonds (distance) P-C4' energy: -28.913 flat angles C4'-P-C4' energy: -25.065 flat angles P-C4'-P energy: -13.758 tors. eta vs tors. theta energy: -30.838 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: 5, replica: 6 ===================================== Write number: 369 Temperature: 1.100000 Total energy: -454.363390 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -454.363390 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -454.704803 (E_RNA) where: Base-Base interactions energy: -308.894 where: short stacking energy: -128.059 Base-Backbone interact. energy: -0.411 local terms energy: -145.399520 where: bonds (distance) C4'-P energy: -28.829 bonds (distance) P-C4' energy: -28.877 flat angles C4'-P-C4' energy: -25.065 flat angles P-C4'-P energy: -24.689 tors. eta vs tors. theta energy: -37.939 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: 2 ===================================== Write number: 369 Temperature: 1.150000 Total energy: -407.021011 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -407.021011 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -407.543235 (E_RNA) where: Base-Base interactions energy: -272.579 where: short stacking energy: -124.206 Base-Backbone interact. energy: -0.583 local terms energy: -134.380877 where: bonds (distance) C4'-P energy: -22.572 bonds (distance) P-C4' energy: -29.094 flat angles C4'-P-C4' energy: -28.594 flat angles P-C4'-P energy: -19.015 tors. eta vs tors. theta energy: -35.106 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: 7, replica: 4 ===================================== Write number: 369 Temperature: 1.200000 Total energy: -415.089463 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -415.089463 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -416.708756 (E_RNA) where: Base-Base interactions energy: -285.005 where: short stacking energy: -123.868 Base-Backbone interact. energy: -0.014 local terms energy: -131.689444 where: bonds (distance) C4'-P energy: -16.835 bonds (distance) P-C4' energy: -25.862 flat angles C4'-P-C4' energy: -29.884 flat angles P-C4'-P energy: -16.500 tors. eta vs tors. theta energy: -42.610 Dist. restrs. and SS energy: 1.619 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 369 Temperature: 1.250000 Total energy: -374.244865 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -374.244865 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -374.987120 (E_RNA) where: Base-Base interactions energy: -266.647 where: short stacking energy: -118.416 Base-Backbone interact. energy: -0.306 local terms energy: -108.034773 where: bonds (distance) C4'-P energy: -12.998 bonds (distance) P-C4' energy: -24.357 flat angles C4'-P-C4' energy: -24.213 flat angles P-C4'-P energy: -16.399 tors. eta vs tors. theta energy: -30.067 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: 9, replica: 1 ===================================== Write number: 369 Temperature: 1.300000 Total energy: -367.152537 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -367.152537 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -369.169307 (E_RNA) where: Base-Base interactions energy: -247.400 where: short stacking energy: -104.246 Base-Backbone interact. energy: -0.679 local terms energy: -121.090724 where: bonds (distance) C4'-P energy: -18.678 bonds (distance) P-C4' energy: -23.977 flat angles C4'-P-C4' energy: -24.659 flat angles P-C4'-P energy: -21.214 tors. eta vs tors. theta energy: -32.563 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: 10, replica: 3 ===================================== Write number: 369 Temperature: 1.350000 Total energy: -344.776687 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -344.776687 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -348.913162 (E_RNA) where: Base-Base interactions energy: -242.646 where: short stacking energy: -84.267 Base-Backbone interact. energy: 0.053 local terms energy: -106.319457 where: bonds (distance) C4'-P energy: -24.506 bonds (distance) P-C4' energy: -19.087 flat angles C4'-P-C4' energy: -22.721 flat angles P-C4'-P energy: -9.920 tors. eta vs tors. theta energy: -30.085 Dist. restrs. and SS energy: 4.136 (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: 8 ===================================== Write number: 370 Temperature: 0.900000 Total energy: -470.945292 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -470.945292 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -471.076474 (E_RNA) where: Base-Base interactions energy: -320.104 where: short stacking energy: -148.152 Base-Backbone interact. energy: 0.132 local terms energy: -151.103906 where: bonds (distance) C4'-P energy: -24.873 bonds (distance) P-C4' energy: -31.121 flat angles C4'-P-C4' energy: -30.584 flat angles P-C4'-P energy: -17.907 tors. eta vs tors. theta energy: -46.618 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: 370 Temperature: 0.950000 Total energy: -451.267440 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -451.267440 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -451.402623 (E_RNA) where: Base-Base interactions energy: -302.813 where: short stacking energy: -147.079 Base-Backbone interact. energy: -0.134 local terms energy: -148.456033 where: bonds (distance) C4'-P energy: -21.753 bonds (distance) P-C4' energy: -27.393 flat angles C4'-P-C4' energy: -31.309 flat angles P-C4'-P energy: -22.442 tors. eta vs tors. theta energy: -45.558 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: 5 ===================================== Write number: 370 Temperature: 1.000000 Total energy: -430.737795 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -430.737795 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -430.923545 (E_RNA) where: Base-Base interactions energy: -280.327 where: short stacking energy: -137.205 Base-Backbone interact. energy: -0.256 local terms energy: -150.339938 where: bonds (distance) C4'-P energy: -24.499 bonds (distance) P-C4' energy: -28.653 flat angles C4'-P-C4' energy: -30.602 flat angles P-C4'-P energy: -22.727 tors. eta vs tors. theta energy: -43.860 Dist. restrs. and SS energy: 0.186 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 370 Temperature: 1.050000 Total energy: -394.514936 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -394.514936 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -396.478267 (E_RNA) where: Base-Base interactions energy: -266.952 where: short stacking energy: -121.580 Base-Backbone interact. energy: -0.710 local terms energy: -128.816660 where: bonds (distance) C4'-P energy: -24.733 bonds (distance) P-C4' energy: -28.124 flat angles C4'-P-C4' energy: -22.789 flat angles P-C4'-P energy: -19.558 tors. eta vs tors. theta energy: -33.613 Dist. restrs. and SS energy: 1.963 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 370 Temperature: 1.100000 Total energy: -440.714379 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -440.714379 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -441.127484 (E_RNA) where: Base-Base interactions energy: -291.421 where: short stacking energy: -142.865 Base-Backbone interact. energy: -0.007 local terms energy: -149.699419 where: bonds (distance) C4'-P energy: -26.486 bonds (distance) P-C4' energy: -27.387 flat angles C4'-P-C4' energy: -31.338 flat angles P-C4'-P energy: -21.902 tors. eta vs tors. theta energy: -42.587 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: 6, replica: 2 ===================================== Write number: 370 Temperature: 1.150000 Total energy: -424.711889 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -424.711889 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -424.894552 (E_RNA) where: Base-Base interactions energy: -284.718 where: short stacking energy: -127.872 Base-Backbone interact. energy: -0.331 local terms energy: -139.845711 where: bonds (distance) C4'-P energy: -27.470 bonds (distance) P-C4' energy: -30.054 flat angles C4'-P-C4' energy: -27.454 flat angles P-C4'-P energy: -15.904 tors. eta vs tors. theta energy: -38.964 Dist. restrs. and SS energy: 0.183 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 370 Temperature: 1.200000 Total energy: -411.732164 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -411.732164 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -412.307327 (E_RNA) where: Base-Base interactions energy: -287.734 where: short stacking energy: -130.024 Base-Backbone interact. energy: -0.248 local terms energy: -124.324994 where: bonds (distance) C4'-P energy: -25.633 bonds (distance) P-C4' energy: -13.652 flat angles C4'-P-C4' energy: -25.699 flat angles P-C4'-P energy: -16.404 tors. eta vs tors. theta energy: -42.937 Dist. restrs. and SS energy: 0.575 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 370 Temperature: 1.250000 Total energy: -395.830778 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -395.830778 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -398.194872 (E_RNA) where: Base-Base interactions energy: -265.762 where: short stacking energy: -118.738 Base-Backbone interact. energy: -1.321 local terms energy: -131.111992 where: bonds (distance) C4'-P energy: -19.004 bonds (distance) P-C4' energy: -26.370 flat angles C4'-P-C4' energy: -25.271 flat angles P-C4'-P energy: -19.954 tors. eta vs tors. theta energy: -40.513 Dist. restrs. and SS energy: 2.364 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 370 Temperature: 1.300000 Total energy: -352.301590 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -352.301590 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -353.016783 (E_RNA) where: Base-Base interactions energy: -236.286 where: short stacking energy: -107.694 Base-Backbone interact. energy: -0.209 local terms energy: -116.522672 where: bonds (distance) C4'-P energy: -22.475 bonds (distance) P-C4' energy: -23.796 flat angles C4'-P-C4' energy: -25.309 flat angles P-C4'-P energy: -21.990 tors. eta vs tors. theta energy: -22.953 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: 10, replica: 1 ===================================== Write number: 370 Temperature: 1.350000 Total energy: -342.333492 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -342.333492 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -343.977083 (E_RNA) where: Base-Base interactions energy: -232.853 where: short stacking energy: -103.912 Base-Backbone interact. energy: 0.620 local terms energy: -111.743941 where: bonds (distance) C4'-P energy: -26.784 bonds (distance) P-C4' energy: -15.734 flat angles C4'-P-C4' energy: -23.038 flat angles P-C4'-P energy: -14.511 tors. eta vs tors. theta energy: -31.676 Dist. restrs. and SS energy: 1.644 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 371 Temperature: 0.900000 Total energy: -469.927022 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -469.927022 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -471.725149 (E_RNA) where: Base-Base interactions energy: -314.576 where: short stacking energy: -143.623 Base-Backbone interact. energy: -0.200 local terms energy: -156.949404 where: bonds (distance) C4'-P energy: -29.582 bonds (distance) P-C4' energy: -27.828 flat angles C4'-P-C4' energy: -29.294 flat angles P-C4'-P energy: -22.906 tors. eta vs tors. theta energy: -47.340 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: 2, replica: 10 ===================================== Write number: 371 Temperature: 0.950000 Total energy: -466.336470 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -466.336470 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -466.431136 (E_RNA) where: Base-Base interactions energy: -316.904 where: short stacking energy: -140.176 Base-Backbone interact. energy: -0.910 local terms energy: -148.617194 where: bonds (distance) C4'-P energy: -23.095 bonds (distance) P-C4' energy: -28.171 flat angles C4'-P-C4' energy: -31.697 flat angles P-C4'-P energy: -22.401 tors. eta vs tors. theta energy: -43.253 Dist. restrs. and SS energy: 0.095 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 371 Temperature: 1.000000 Total energy: -451.450315 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -451.450315 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -451.512037 (E_RNA) where: Base-Base interactions energy: -308.047 where: short stacking energy: -139.125 Base-Backbone interact. energy: -0.063 local terms energy: -143.401751 where: bonds (distance) C4'-P energy: -24.990 bonds (distance) P-C4' energy: -28.353 flat angles C4'-P-C4' energy: -28.882 flat angles P-C4'-P energy: -19.088 tors. eta vs tors. theta energy: -42.089 Dist. restrs. and SS energy: 0.062 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 371 Temperature: 1.050000 Total energy: -454.073708 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -454.073708 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -455.964962 (E_RNA) where: Base-Base interactions energy: -308.243 where: short stacking energy: -141.638 Base-Backbone interact. energy: -0.034 local terms energy: -147.687679 where: bonds (distance) C4'-P energy: -22.741 bonds (distance) P-C4' energy: -28.331 flat angles C4'-P-C4' energy: -28.073 flat angles P-C4'-P energy: -24.465 tors. eta vs tors. theta energy: -44.078 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: 5, replica: 7 ===================================== Write number: 371 Temperature: 1.100000 Total energy: -403.111745 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -403.111745 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -404.417294 (E_RNA) where: Base-Base interactions energy: -266.059 where: short stacking energy: -124.024 Base-Backbone interact. energy: 0.531 local terms energy: -138.889830 where: bonds (distance) C4'-P energy: -25.741 bonds (distance) P-C4' energy: -26.935 flat angles C4'-P-C4' energy: -22.726 flat angles P-C4'-P energy: -24.403 tors. eta vs tors. theta energy: -39.085 Dist. restrs. and SS energy: 1.306 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 371 Temperature: 1.150000 Total energy: -438.575713 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -438.575713 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -438.714374 (E_RNA) where: Base-Base interactions energy: -301.657 where: short stacking energy: -148.053 Base-Backbone interact. energy: -0.221 local terms energy: -136.836277 where: bonds (distance) C4'-P energy: -17.826 bonds (distance) P-C4' energy: -24.653 flat angles C4'-P-C4' energy: -25.300 flat angles P-C4'-P energy: -22.545 tors. eta vs tors. theta energy: -46.513 Dist. restrs. and SS energy: 0.139 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 371 Temperature: 1.200000 Total energy: -411.743555 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -411.743555 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -411.833145 (E_RNA) where: Base-Base interactions energy: -279.049 where: short stacking energy: -117.929 Base-Backbone interact. energy: -1.010 local terms energy: -131.773802 where: bonds (distance) C4'-P energy: -14.734 bonds (distance) P-C4' energy: -31.251 flat angles C4'-P-C4' energy: -27.237 flat angles P-C4'-P energy: -20.771 tors. eta vs tors. theta energy: -37.781 Dist. restrs. and SS energy: 0.090 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 371 Temperature: 1.250000 Total energy: -394.209901 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -394.209901 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -395.009710 (E_RNA) where: Base-Base interactions energy: -267.037 where: short stacking energy: -124.527 Base-Backbone interact. energy: -0.095 local terms energy: -127.877606 where: bonds (distance) C4'-P energy: -15.783 bonds (distance) P-C4' energy: -20.167 flat angles C4'-P-C4' energy: -30.075 flat angles P-C4'-P energy: -20.307 tors. eta vs tors. theta energy: -41.545 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: 9, replica: 3 ===================================== Write number: 371 Temperature: 1.300000 Total energy: -368.636912 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -368.636912 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -369.005875 (E_RNA) where: Base-Base interactions energy: -237.813 where: short stacking energy: -115.942 Base-Backbone interact. energy: -0.492 local terms energy: -130.700143 where: bonds (distance) C4'-P energy: -18.765 bonds (distance) P-C4' energy: -28.184 flat angles C4'-P-C4' energy: -28.039 flat angles P-C4'-P energy: -19.610 tors. eta vs tors. theta energy: -36.102 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: 1 ===================================== Write number: 371 Temperature: 1.350000 Total energy: -348.132696 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -348.132696 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -348.327040 (E_RNA) where: Base-Base interactions energy: -241.852 where: short stacking energy: -111.361 Base-Backbone interact. energy: -0.739 local terms energy: -105.736623 where: bonds (distance) C4'-P energy: -20.254 bonds (distance) P-C4' energy: -23.075 flat angles C4'-P-C4' energy: -20.140 flat angles P-C4'-P energy: -10.337 tors. eta vs tors. theta energy: -31.930 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: 8 ===================================== Write number: 372 Temperature: 0.900000 Total energy: -471.458904 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -471.458904 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -472.637997 (E_RNA) where: Base-Base interactions energy: -330.900 where: short stacking energy: -150.872 Base-Backbone interact. energy: -0.075 local terms energy: -141.663476 where: bonds (distance) C4'-P energy: -24.585 bonds (distance) P-C4' energy: -23.697 flat angles C4'-P-C4' energy: -28.866 flat angles P-C4'-P energy: -19.449 tors. eta vs tors. theta energy: -45.065 Dist. restrs. and SS energy: 1.179 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 372 Temperature: 0.950000 Total energy: -465.991686 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -465.991686 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -466.314078 (E_RNA) where: Base-Base interactions energy: -324.108 where: short stacking energy: -139.782 Base-Backbone interact. energy: 0.260 local terms energy: -142.466323 where: bonds (distance) C4'-P energy: -22.722 bonds (distance) P-C4' energy: -32.666 flat angles C4'-P-C4' energy: -32.046 flat angles P-C4'-P energy: -18.500 tors. eta vs tors. theta energy: -36.532 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: 3, replica: 6 ===================================== Write number: 372 Temperature: 1.000000 Total energy: -453.815401 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -453.815401 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -455.928988 (E_RNA) where: Base-Base interactions energy: -312.628 where: short stacking energy: -146.451 Base-Backbone interact. energy: 1.212 local terms energy: -144.513739 where: bonds (distance) C4'-P energy: -24.928 bonds (distance) P-C4' energy: -28.567 flat angles C4'-P-C4' energy: -29.111 flat angles P-C4'-P energy: -19.169 tors. eta vs tors. theta energy: -42.738 Dist. restrs. and SS energy: 2.114 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 372 Temperature: 1.050000 Total energy: -457.635057 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -457.635057 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -457.737868 (E_RNA) where: Base-Base interactions energy: -315.433 where: short stacking energy: -130.299 Base-Backbone interact. energy: -0.125 local terms energy: -142.179464 where: bonds (distance) C4'-P energy: -22.215 bonds (distance) P-C4' energy: -27.979 flat angles C4'-P-C4' energy: -29.840 flat angles P-C4'-P energy: -21.255 tors. eta vs tors. theta energy: -40.892 Dist. restrs. and SS energy: 0.103 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 372 Temperature: 1.100000 Total energy: -441.971501 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -441.971501 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -442.205926 (E_RNA) where: Base-Base interactions energy: -306.083 where: short stacking energy: -139.191 Base-Backbone interact. energy: -1.425 local terms energy: -134.697509 where: bonds (distance) C4'-P energy: -22.580 bonds (distance) P-C4' energy: -24.217 flat angles C4'-P-C4' energy: -26.235 flat angles P-C4'-P energy: -18.449 tors. eta vs tors. theta energy: -43.216 Dist. restrs. and SS energy: 0.234 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 372 Temperature: 1.150000 Total energy: -404.896949 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -404.896949 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -406.982374 (E_RNA) where: Base-Base interactions energy: -274.698 where: short stacking energy: -129.536 Base-Backbone interact. energy: -0.014 local terms energy: -132.269930 where: bonds (distance) C4'-P energy: -24.861 bonds (distance) P-C4' energy: -26.957 flat angles C4'-P-C4' energy: -30.156 flat angles P-C4'-P energy: -14.842 tors. eta vs tors. theta energy: -35.454 Dist. restrs. and SS energy: 2.085 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 372 Temperature: 1.200000 Total energy: -415.408473 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -415.408473 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -415.555305 (E_RNA) where: Base-Base interactions energy: -269.114 where: short stacking energy: -126.834 Base-Backbone interact. energy: -0.735 local terms energy: -145.705522 where: bonds (distance) C4'-P energy: -24.945 bonds (distance) P-C4' energy: -26.092 flat angles C4'-P-C4' energy: -31.769 flat angles P-C4'-P energy: -20.304 tors. eta vs tors. theta energy: -42.595 Dist. restrs. and SS energy: 0.147 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 372 Temperature: 1.250000 Total energy: -394.172584 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -394.172584 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -395.476485 (E_RNA) where: Base-Base interactions energy: -266.274 where: short stacking energy: -119.467 Base-Backbone interact. energy: -0.160 local terms energy: -129.042759 where: bonds (distance) C4'-P energy: -16.305 bonds (distance) P-C4' energy: -23.779 flat angles C4'-P-C4' energy: -28.093 flat angles P-C4'-P energy: -18.591 tors. eta vs tors. theta energy: -42.275 Dist. restrs. and SS energy: 1.304 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 372 Temperature: 1.300000 Total energy: -352.385535 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -352.385535 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -354.445704 (E_RNA) where: Base-Base interactions energy: -240.552 where: short stacking energy: -117.208 Base-Backbone interact. energy: -0.067 local terms energy: -113.826984 where: bonds (distance) C4'-P energy: -13.479 bonds (distance) P-C4' energy: -20.856 flat angles C4'-P-C4' energy: -27.626 flat angles P-C4'-P energy: -20.005 tors. eta vs tors. theta energy: -31.861 Dist. restrs. and SS energy: 2.060 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 372 Temperature: 1.350000 Total energy: -352.603613 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -352.603613 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -353.046530 (E_RNA) where: Base-Base interactions energy: -232.759 where: short stacking energy: -107.031 Base-Backbone interact. energy: -0.093 local terms energy: -120.194897 where: bonds (distance) C4'-P energy: -23.457 bonds (distance) P-C4' energy: -23.566 flat angles C4'-P-C4' energy: -24.510 flat angles P-C4'-P energy: -17.961 tors. eta vs tors. theta energy: -30.702 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: 1, replica: 8 ===================================== Write number: 373 Temperature: 0.900000 Total energy: -475.105014 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -475.105014 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -475.408953 (E_RNA) where: Base-Base interactions energy: -324.745 where: short stacking energy: -142.903 Base-Backbone interact. energy: -0.377 local terms energy: -150.287049 where: bonds (distance) C4'-P energy: -26.100 bonds (distance) P-C4' energy: -25.182 flat angles C4'-P-C4' energy: -30.138 flat angles P-C4'-P energy: -26.799 tors. eta vs tors. theta energy: -42.069 Dist. restrs. and SS energy: 0.304 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 373 Temperature: 0.950000 Total energy: -465.026747 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -465.026747 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -465.118983 (E_RNA) where: Base-Base interactions energy: -312.443 where: short stacking energy: -146.699 Base-Backbone interact. energy: -0.246 local terms energy: -152.429651 where: bonds (distance) C4'-P energy: -28.581 bonds (distance) P-C4' energy: -27.635 flat angles C4'-P-C4' energy: -26.320 flat angles P-C4'-P energy: -22.180 tors. eta vs tors. theta energy: -47.714 Dist. restrs. and SS energy: 0.092 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 373 Temperature: 1.000000 Total energy: -456.568163 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -456.568163 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -458.275181 (E_RNA) where: Base-Base interactions energy: -306.795 where: short stacking energy: -142.308 Base-Backbone interact. energy: -0.345 local terms energy: -151.134780 where: bonds (distance) C4'-P energy: -31.587 bonds (distance) P-C4' energy: -28.590 flat angles C4'-P-C4' energy: -27.787 flat angles P-C4'-P energy: -21.264 tors. eta vs tors. theta energy: -41.907 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: 4, replica: 4 ===================================== Write number: 373 Temperature: 1.050000 Total energy: -442.638792 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -442.638792 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -442.861670 (E_RNA) where: Base-Base interactions energy: -295.266 where: short stacking energy: -147.333 Base-Backbone interact. energy: 0.014 local terms energy: -147.609373 where: bonds (distance) C4'-P energy: -23.529 bonds (distance) P-C4' energy: -28.560 flat angles C4'-P-C4' energy: -33.585 flat angles P-C4'-P energy: -15.853 tors. eta vs tors. theta energy: -46.082 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: 5 ===================================== Write number: 373 Temperature: 1.100000 Total energy: -439.547533 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -439.547533 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -440.056066 (E_RNA) where: Base-Base interactions energy: -307.050 where: short stacking energy: -130.930 Base-Backbone interact. energy: -0.443 local terms energy: -132.562677 where: bonds (distance) C4'-P energy: -26.489 bonds (distance) P-C4' energy: -28.224 flat angles C4'-P-C4' energy: -25.066 flat angles P-C4'-P energy: -16.423 tors. eta vs tors. theta energy: -36.360 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: 6, replica: 9 ===================================== Write number: 373 Temperature: 1.150000 Total energy: -419.412195 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -419.412195 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -419.520461 (E_RNA) where: Base-Base interactions energy: -287.255 where: short stacking energy: -119.073 Base-Backbone interact. energy: -0.101 local terms energy: -132.164403 where: bonds (distance) C4'-P energy: -19.577 bonds (distance) P-C4' energy: -24.661 flat angles C4'-P-C4' energy: -27.736 flat angles P-C4'-P energy: -18.816 tors. eta vs tors. theta energy: -41.375 Dist. restrs. and SS energy: 0.108 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 373 Temperature: 1.200000 Total energy: -391.303851 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -391.303851 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -392.746967 (E_RNA) where: Base-Base interactions energy: -258.257 where: short stacking energy: -127.877 Base-Backbone interact. energy: -0.043 local terms energy: -134.447185 where: bonds (distance) C4'-P energy: -22.515 bonds (distance) P-C4' energy: -26.641 flat angles C4'-P-C4' energy: -28.365 flat angles P-C4'-P energy: -21.113 tors. eta vs tors. theta energy: -35.813 Dist. restrs. and SS energy: 1.443 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 373 Temperature: 1.250000 Total energy: -401.545123 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -401.545123 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -402.735954 (E_RNA) where: Base-Base interactions energy: -281.135 where: short stacking energy: -104.709 Base-Backbone interact. energy: -0.098 local terms energy: -121.502470 where: bonds (distance) C4'-P energy: -12.993 bonds (distance) P-C4' energy: -29.767 flat angles C4'-P-C4' energy: -22.636 flat angles P-C4'-P energy: -22.938 tors. eta vs tors. theta energy: -33.170 Dist. restrs. and SS energy: 1.191 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 373 Temperature: 1.300000 Total energy: -355.867954 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -355.867954 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -356.222234 (E_RNA) where: Base-Base interactions energy: -230.999 where: short stacking energy: -104.128 Base-Backbone interact. energy: 0.367 local terms energy: -125.590125 where: bonds (distance) C4'-P energy: -22.034 bonds (distance) P-C4' energy: -21.836 flat angles C4'-P-C4' energy: -29.420 flat angles P-C4'-P energy: -20.533 tors. eta vs tors. theta energy: -31.767 Dist. restrs. and SS energy: 0.354 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 373 Temperature: 1.350000 Total energy: -378.495086 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -378.495086 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -378.949371 (E_RNA) where: Base-Base interactions energy: -264.454 where: short stacking energy: -124.570 Base-Backbone interact. energy: -0.242 local terms energy: -114.253642 where: bonds (distance) C4'-P energy: -15.319 bonds (distance) P-C4' energy: -21.263 flat angles C4'-P-C4' energy: -24.286 flat angles P-C4'-P energy: -16.179 tors. eta vs tors. theta energy: -37.207 Dist. restrs. and SS energy: 0.454 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 374 Temperature: 0.900000 Total energy: -474.282362 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -474.282362 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -474.382343 (E_RNA) where: Base-Base interactions energy: -322.111 where: short stacking energy: -150.220 Base-Backbone interact. energy: -0.010 local terms energy: -152.260857 where: bonds (distance) C4'-P energy: -24.502 bonds (distance) P-C4' energy: -27.403 flat angles C4'-P-C4' energy: -32.008 flat angles P-C4'-P energy: -22.405 tors. eta vs tors. theta energy: -45.942 Dist. restrs. and SS energy: 0.100 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 374 Temperature: 0.950000 Total energy: -464.825743 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -464.825743 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -465.017440 (E_RNA) where: Base-Base interactions energy: -315.746 where: short stacking energy: -138.489 Base-Backbone interact. energy: -0.184 local terms energy: -149.087036 where: bonds (distance) C4'-P energy: -27.513 bonds (distance) P-C4' energy: -28.864 flat angles C4'-P-C4' energy: -28.877 flat angles P-C4'-P energy: -22.629 tors. eta vs tors. theta energy: -41.203 Dist. restrs. and SS energy: 0.192 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 374 Temperature: 1.000000 Total energy: -450.880975 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -450.880975 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -451.408283 (E_RNA) where: Base-Base interactions energy: -317.315 where: short stacking energy: -140.122 Base-Backbone interact. energy: -0.040 local terms energy: -134.053753 where: bonds (distance) C4'-P energy: -22.225 bonds (distance) P-C4' energy: -25.266 flat angles C4'-P-C4' energy: -28.858 flat angles P-C4'-P energy: -16.418 tors. eta vs tors. theta energy: -41.286 Dist. restrs. and SS energy: 0.527 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 374 Temperature: 1.050000 Total energy: -443.434533 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -443.434533 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -443.670377 (E_RNA) where: Base-Base interactions energy: -301.919 where: short stacking energy: -148.535 Base-Backbone interact. energy: -0.090 local terms energy: -141.661651 where: bonds (distance) C4'-P energy: -28.905 bonds (distance) P-C4' energy: -19.154 flat angles C4'-P-C4' energy: -26.199 flat angles P-C4'-P energy: -21.643 tors. eta vs tors. theta energy: -45.760 Dist. restrs. and SS energy: 0.236 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 374 Temperature: 1.100000 Total energy: -424.434095 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -424.434095 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -425.425811 (E_RNA) where: Base-Base interactions energy: -290.486 where: short stacking energy: -130.760 Base-Backbone interact. energy: -0.079 local terms energy: -134.859974 where: bonds (distance) C4'-P energy: -19.802 bonds (distance) P-C4' energy: -24.086 flat angles C4'-P-C4' energy: -32.704 flat angles P-C4'-P energy: -20.004 tors. eta vs tors. theta energy: -38.263 Dist. restrs. and SS energy: 0.992 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 374 Temperature: 1.150000 Total energy: -440.561079 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -440.561079 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -440.863653 (E_RNA) where: Base-Base interactions energy: -301.053 where: short stacking energy: -138.432 Base-Backbone interact. energy: -0.558 local terms energy: -139.252875 where: bonds (distance) C4'-P energy: -24.602 bonds (distance) P-C4' energy: -25.208 flat angles C4'-P-C4' energy: -29.128 flat angles P-C4'-P energy: -18.571 tors. eta vs tors. theta energy: -41.744 Dist. restrs. and SS energy: 0.303 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 374 Temperature: 1.200000 Total energy: -405.719324 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -405.719324 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -405.786520 (E_RNA) where: Base-Base interactions energy: -283.117 where: short stacking energy: -129.435 Base-Backbone interact. energy: -0.056 local terms energy: -122.613173 where: bonds (distance) C4'-P energy: -19.770 bonds (distance) P-C4' energy: -20.572 flat angles C4'-P-C4' energy: -26.018 flat angles P-C4'-P energy: -17.994 tors. eta vs tors. theta energy: -38.259 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: 7 ===================================== Write number: 374 Temperature: 1.250000 Total energy: -370.340311 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -370.340311 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -370.801296 (E_RNA) where: Base-Base interactions energy: -249.149 where: short stacking energy: -115.781 Base-Backbone interact. energy: -0.503 local terms energy: -121.149393 where: bonds (distance) C4'-P energy: -21.182 bonds (distance) P-C4' energy: -19.231 flat angles C4'-P-C4' energy: -24.817 flat angles P-C4'-P energy: -20.515 tors. eta vs tors. theta energy: -35.404 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: 9, replica: 3 ===================================== Write number: 374 Temperature: 1.300000 Total energy: -360.629247 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -360.629247 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -360.851493 (E_RNA) where: Base-Base interactions energy: -241.178 where: short stacking energy: -112.485 Base-Backbone interact. energy: -0.128 local terms energy: -119.545283 where: bonds (distance) C4'-P energy: -23.506 bonds (distance) P-C4' energy: -25.210 flat angles C4'-P-C4' energy: -25.925 flat angles P-C4'-P energy: -15.993 tors. eta vs tors. theta energy: -28.911 Dist. restrs. and SS energy: 0.222 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 374 Temperature: 1.350000 Total energy: -356.207338 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -356.207338 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -356.447483 (E_RNA) where: Base-Base interactions energy: -239.036 where: short stacking energy: -102.678 Base-Backbone interact. energy: -1.905 local terms energy: -115.506505 where: bonds (distance) C4'-P energy: -15.704 bonds (distance) P-C4' energy: -23.446 flat angles C4'-P-C4' energy: -27.591 flat angles P-C4'-P energy: -15.723 tors. eta vs tors. theta energy: -33.042 Dist. restrs. and SS energy: 0.240 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 375 Temperature: 0.900000 Total energy: -472.018584 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -472.018584 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -472.219240 (E_RNA) where: Base-Base interactions energy: -316.959 where: short stacking energy: -147.880 Base-Backbone interact. energy: -0.160 local terms energy: -155.099969 where: bonds (distance) C4'-P energy: -28.816 bonds (distance) P-C4' energy: -29.001 flat angles C4'-P-C4' energy: -29.740 flat angles P-C4'-P energy: -18.701 tors. eta vs tors. theta energy: -48.842 Dist. restrs. and SS energy: 0.201 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 375 Temperature: 0.950000 Total energy: -470.907408 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -470.907408 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -470.917812 (E_RNA) where: Base-Base interactions energy: -325.716 where: short stacking energy: -143.484 Base-Backbone interact. energy: -0.200 local terms energy: -145.002247 where: bonds (distance) C4'-P energy: -27.894 bonds (distance) P-C4' energy: -29.561 flat angles C4'-P-C4' energy: -29.123 flat angles P-C4'-P energy: -17.607 tors. eta vs tors. theta energy: -40.817 Dist. restrs. and SS energy: 0.010 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 375 Temperature: 1.000000 Total energy: -457.324610 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -457.324610 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -457.604970 (E_RNA) where: Base-Base interactions energy: -314.989 where: short stacking energy: -143.081 Base-Backbone interact. energy: -0.699 local terms energy: -141.917220 where: bonds (distance) C4'-P energy: -32.410 bonds (distance) P-C4' energy: -18.297 flat angles C4'-P-C4' energy: -30.525 flat angles P-C4'-P energy: -15.544 tors. eta vs tors. theta energy: -45.140 Dist. restrs. and SS energy: 0.280 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 375 Temperature: 1.050000 Total energy: -457.690867 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -457.690867 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -457.976791 (E_RNA) where: Base-Base interactions energy: -308.966 where: short stacking energy: -148.474 Base-Backbone interact. energy: -0.074 local terms energy: -148.936761 where: bonds (distance) C4'-P energy: -26.801 bonds (distance) P-C4' energy: -26.179 flat angles C4'-P-C4' energy: -34.769 flat angles P-C4'-P energy: -15.439 tors. eta vs tors. theta energy: -45.749 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: 6 ===================================== Write number: 375 Temperature: 1.100000 Total energy: -434.592844 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -434.592844 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -436.163034 (E_RNA) where: Base-Base interactions energy: -298.194 where: short stacking energy: -135.074 Base-Backbone interact. energy: -0.029 local terms energy: -137.940320 where: bonds (distance) C4'-P energy: -21.195 bonds (distance) P-C4' energy: -28.969 flat angles C4'-P-C4' energy: -30.167 flat angles P-C4'-P energy: -17.173 tors. eta vs tors. theta energy: -40.435 Dist. restrs. and SS energy: 1.570 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 375 Temperature: 1.150000 Total energy: -372.484182 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -372.484182 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -374.012910 (E_RNA) where: Base-Base interactions energy: -236.693 where: short stacking energy: -112.494 Base-Backbone interact. energy: -0.829 local terms energy: -136.491306 where: bonds (distance) C4'-P energy: -29.177 bonds (distance) P-C4' energy: -20.644 flat angles C4'-P-C4' energy: -31.412 flat angles P-C4'-P energy: -21.853 tors. eta vs tors. theta energy: -33.406 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: 7, replica: 5 ===================================== Write number: 375 Temperature: 1.200000 Total energy: -410.718058 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -410.718058 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -412.378148 (E_RNA) where: Base-Base interactions energy: -279.654 where: short stacking energy: -124.035 Base-Backbone interact. energy: -0.028 local terms energy: -132.695984 where: bonds (distance) C4'-P energy: -22.234 bonds (distance) P-C4' energy: -24.547 flat angles C4'-P-C4' energy: -25.251 flat angles P-C4'-P energy: -17.833 tors. eta vs tors. theta energy: -42.832 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: 8, replica: 7 ===================================== Write number: 375 Temperature: 1.250000 Total energy: -369.587230 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -369.587230 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -373.103030 (E_RNA) where: Base-Base interactions energy: -240.758 where: short stacking energy: -112.537 Base-Backbone interact. energy: 1.499 local terms energy: -133.843253 where: bonds (distance) C4'-P energy: -28.019 bonds (distance) P-C4' energy: -22.206 flat angles C4'-P-C4' energy: -27.892 flat angles P-C4'-P energy: -21.017 tors. eta vs tors. theta energy: -34.710 Dist. restrs. and SS energy: 3.516 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 375 Temperature: 1.300000 Total energy: -362.487392 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -362.487392 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -362.904827 (E_RNA) where: Base-Base interactions energy: -246.996 where: short stacking energy: -120.910 Base-Backbone interact. energy: -0.845 local terms energy: -115.063346 where: bonds (distance) C4'-P energy: -18.563 bonds (distance) P-C4' energy: -23.146 flat angles C4'-P-C4' energy: -22.983 flat angles P-C4'-P energy: -17.528 tors. eta vs tors. theta energy: -32.843 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: 2 ===================================== Write number: 375 Temperature: 1.350000 Total energy: -362.059221 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -362.059221 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -362.318843 (E_RNA) where: Base-Base interactions energy: -238.776 where: short stacking energy: -110.044 Base-Backbone interact. energy: -0.359 local terms energy: -123.183058 where: bonds (distance) C4'-P energy: -25.884 bonds (distance) P-C4' energy: -22.979 flat angles C4'-P-C4' energy: -25.122 flat angles P-C4'-P energy: -17.594 tors. eta vs tors. theta energy: -31.604 Dist. restrs. and SS energy: 0.260 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 376 Temperature: 0.900000 Total energy: -477.875625 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.875625 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.035823 (E_RNA) where: Base-Base interactions energy: -334.464 where: short stacking energy: -149.025 Base-Backbone interact. energy: -0.332 local terms energy: -143.239147 where: bonds (distance) C4'-P energy: -24.909 bonds (distance) P-C4' energy: -27.004 flat angles C4'-P-C4' energy: -29.944 flat angles P-C4'-P energy: -19.605 tors. eta vs tors. theta energy: -41.776 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: 10 ===================================== Write number: 376 Temperature: 0.950000 Total energy: -461.413144 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -461.413144 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -461.823750 (E_RNA) where: Base-Base interactions energy: -308.995 where: short stacking energy: -144.974 Base-Backbone interact. energy: -1.190 local terms energy: -151.638112 where: bonds (distance) C4'-P energy: -27.593 bonds (distance) P-C4' energy: -29.960 flat angles C4'-P-C4' energy: -31.681 flat angles P-C4'-P energy: -15.465 tors. eta vs tors. theta energy: -46.939 Dist. restrs. and SS energy: 0.411 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 376 Temperature: 1.000000 Total energy: -465.448090 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -465.448090 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -465.623939 (E_RNA) where: Base-Base interactions energy: -314.837 where: short stacking energy: -144.935 Base-Backbone interact. energy: -0.716 local terms energy: -150.070899 where: bonds (distance) C4'-P energy: -29.869 bonds (distance) P-C4' energy: -27.843 flat angles C4'-P-C4' energy: -30.630 flat angles P-C4'-P energy: -17.139 tors. eta vs tors. theta energy: -44.590 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: 4, replica: 8 ===================================== Write number: 376 Temperature: 1.050000 Total energy: -443.908877 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -443.908877 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -444.431806 (E_RNA) where: Base-Base interactions energy: -297.914 where: short stacking energy: -131.609 Base-Backbone interact. energy: -0.612 local terms energy: -145.906078 where: bonds (distance) C4'-P energy: -30.260 bonds (distance) P-C4' energy: -24.831 flat angles C4'-P-C4' energy: -29.558 flat angles P-C4'-P energy: -19.495 tors. eta vs tors. theta energy: -41.762 Dist. restrs. and SS energy: 0.523 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 376 Temperature: 1.100000 Total energy: -394.151865 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -394.151865 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -394.837698 (E_RNA) where: Base-Base interactions energy: -264.471 where: short stacking energy: -118.701 Base-Backbone interact. energy: -0.162 local terms energy: -130.204105 where: bonds (distance) C4'-P energy: -22.442 bonds (distance) P-C4' energy: -27.224 flat angles C4'-P-C4' energy: -26.377 flat angles P-C4'-P energy: -19.453 tors. eta vs tors. theta energy: -34.708 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: 6, replica: 6 ===================================== Write number: 376 Temperature: 1.150000 Total energy: -395.607418 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -395.607418 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -396.210587 (E_RNA) where: Base-Base interactions energy: -267.377 where: short stacking energy: -119.500 Base-Backbone interact. energy: -0.002 local terms energy: -128.831325 where: bonds (distance) C4'-P energy: -20.537 bonds (distance) P-C4' energy: -22.384 flat angles C4'-P-C4' energy: -25.679 flat angles P-C4'-P energy: -18.031 tors. eta vs tors. theta energy: -42.201 Dist. restrs. and SS energy: 0.603 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 376 Temperature: 1.200000 Total energy: -398.672233 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -398.672233 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -399.504029 (E_RNA) where: Base-Base interactions energy: -272.866 where: short stacking energy: -122.821 Base-Backbone interact. energy: -0.669 local terms energy: -125.969088 where: bonds (distance) C4'-P energy: -18.214 bonds (distance) P-C4' energy: -24.510 flat angles C4'-P-C4' energy: -24.689 flat angles P-C4'-P energy: -21.042 tors. eta vs tors. theta energy: -37.514 Dist. restrs. and SS energy: 0.832 (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: 7 ===================================== Write number: 376 Temperature: 1.250000 Total energy: -379.627832 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -379.627832 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -379.671745 (E_RNA) where: Base-Base interactions energy: -260.579 where: short stacking energy: -119.785 Base-Backbone interact. energy: -0.009 local terms energy: -119.083756 where: bonds (distance) C4'-P energy: -22.974 bonds (distance) P-C4' energy: -21.169 flat angles C4'-P-C4' energy: -20.792 flat angles P-C4'-P energy: -18.126 tors. eta vs tors. theta energy: -36.023 Dist. restrs. and SS energy: 0.044 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 376 Temperature: 1.300000 Total energy: -354.732168 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -354.732168 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -355.434008 (E_RNA) where: Base-Base interactions energy: -228.738 where: short stacking energy: -113.536 Base-Backbone interact. energy: 1.328 local terms energy: -128.023287 where: bonds (distance) C4'-P energy: -25.771 bonds (distance) P-C4' energy: -29.781 flat angles C4'-P-C4' energy: -23.925 flat angles P-C4'-P energy: -20.307 tors. eta vs tors. theta energy: -28.240 Dist. restrs. and SS energy: 0.702 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 376 Temperature: 1.350000 Total energy: -380.036636 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -380.036636 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -380.570085 (E_RNA) where: Base-Base interactions energy: -261.990 where: short stacking energy: -116.310 Base-Backbone interact. energy: -0.104 local terms energy: -118.476260 where: bonds (distance) C4'-P energy: -22.660 bonds (distance) P-C4' energy: -16.445 flat angles C4'-P-C4' energy: -21.588 flat angles P-C4'-P energy: -21.206 tors. eta vs tors. theta energy: -36.578 Dist. restrs. and SS energy: 0.533 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 377 Temperature: 0.900000 Total energy: -479.425686 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -479.425686 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.446528 (E_RNA) where: Base-Base interactions energy: -330.589 where: short stacking energy: -143.533 Base-Backbone interact. energy: -0.182 local terms energy: -148.675255 where: bonds (distance) C4'-P energy: -30.427 bonds (distance) P-C4' energy: -29.265 flat angles C4'-P-C4' energy: -29.091 flat angles P-C4'-P energy: -20.254 tors. eta vs tors. theta energy: -39.639 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: 10 ===================================== Write number: 377 Temperature: 0.950000 Total energy: -464.218692 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -464.218692 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -464.764319 (E_RNA) where: Base-Base interactions energy: -313.029 where: short stacking energy: -150.098 Base-Backbone interact. energy: -0.432 local terms energy: -151.303165 where: bonds (distance) C4'-P energy: -25.114 bonds (distance) P-C4' energy: -29.242 flat angles C4'-P-C4' energy: -31.432 flat angles P-C4'-P energy: -19.665 tors. eta vs tors. theta energy: -45.850 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: 9 ===================================== Write number: 377 Temperature: 1.000000 Total energy: -450.537387 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -450.537387 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -450.688767 (E_RNA) where: Base-Base interactions energy: -307.156 where: short stacking energy: -155.756 Base-Backbone interact. energy: -0.820 local terms energy: -142.712617 where: bonds (distance) C4'-P energy: -24.689 bonds (distance) P-C4' energy: -22.162 flat angles C4'-P-C4' energy: -29.955 flat angles P-C4'-P energy: -19.596 tors. eta vs tors. theta energy: -46.310 Dist. restrs. and SS energy: 0.151 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 377 Temperature: 1.050000 Total energy: -445.988686 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -445.988686 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -446.023836 (E_RNA) where: Base-Base interactions energy: -306.389 where: short stacking energy: -130.430 Base-Backbone interact. energy: -0.264 local terms energy: -139.370307 where: bonds (distance) C4'-P energy: -26.275 bonds (distance) P-C4' energy: -27.476 flat angles C4'-P-C4' energy: -28.833 flat angles P-C4'-P energy: -16.096 tors. eta vs tors. theta energy: -40.689 Dist. restrs. and SS energy: 0.035 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 377 Temperature: 1.100000 Total energy: -394.682138 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -394.682138 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -394.952978 (E_RNA) where: Base-Base interactions energy: -263.404 where: short stacking energy: -116.314 Base-Backbone interact. energy: -0.156 local terms energy: -131.392575 where: bonds (distance) C4'-P energy: -25.293 bonds (distance) P-C4' energy: -27.713 flat angles C4'-P-C4' energy: -24.464 flat angles P-C4'-P energy: -19.264 tors. eta vs tors. theta energy: -34.658 Dist. restrs. and SS energy: 0.271 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 377 Temperature: 1.150000 Total energy: -398.509355 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -398.509355 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -398.528732 (E_RNA) where: Base-Base interactions energy: -267.418 where: short stacking energy: -119.621 Base-Backbone interact. energy: -0.139 local terms energy: -130.972343 where: bonds (distance) C4'-P energy: -26.488 bonds (distance) P-C4' energy: -23.705 flat angles C4'-P-C4' energy: -29.481 flat angles P-C4'-P energy: -18.647 tors. eta vs tors. theta energy: -32.651 Dist. restrs. and SS energy: 0.019 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 377 Temperature: 1.200000 Total energy: -381.936635 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -381.936635 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -382.102286 (E_RNA) where: Base-Base interactions energy: -250.515 where: short stacking energy: -117.609 Base-Backbone interact. energy: 0.767 local terms energy: -132.354311 where: bonds (distance) C4'-P energy: -27.736 bonds (distance) P-C4' energy: -28.341 flat angles C4'-P-C4' energy: -24.773 flat angles P-C4'-P energy: -15.155 tors. eta vs tors. theta energy: -36.350 Dist. restrs. and SS energy: 0.166 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 377 Temperature: 1.250000 Total energy: -381.832286 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -381.832286 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -381.924796 (E_RNA) where: Base-Base interactions energy: -268.675 where: short stacking energy: -127.618 Base-Backbone interact. energy: -0.171 local terms energy: -113.078266 where: bonds (distance) C4'-P energy: -25.216 bonds (distance) P-C4' energy: -13.775 flat angles C4'-P-C4' energy: -24.465 flat angles P-C4'-P energy: -11.778 tors. eta vs tors. theta energy: -37.845 Dist. restrs. and SS energy: 0.093 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 377 Temperature: 1.300000 Total energy: -369.470282 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -369.470282 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -369.988777 (E_RNA) where: Base-Base interactions energy: -249.258 where: short stacking energy: -119.479 Base-Backbone interact. energy: -0.076 local terms energy: -120.654724 where: bonds (distance) C4'-P energy: -21.382 bonds (distance) P-C4' energy: -23.308 flat angles C4'-P-C4' energy: -25.706 flat angles P-C4'-P energy: -17.462 tors. eta vs tors. theta energy: -32.797 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: 3 ===================================== Write number: 377 Temperature: 1.350000 Total energy: -350.020841 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -350.020841 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -350.435178 (E_RNA) where: Base-Base interactions energy: -234.397 where: short stacking energy: -111.932 Base-Backbone interact. energy: -0.913 local terms energy: -115.125664 where: bonds (distance) C4'-P energy: -22.619 bonds (distance) P-C4' energy: -23.080 flat angles C4'-P-C4' energy: -26.303 flat angles P-C4'-P energy: -9.282 tors. eta vs tors. theta energy: -33.842 Dist. restrs. and SS energy: 0.414 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 378 Temperature: 0.900000 Total energy: -476.287853 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.287853 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -476.523115 (E_RNA) where: Base-Base interactions energy: -323.777 where: short stacking energy: -140.980 Base-Backbone interact. energy: 0.298 local terms energy: -153.044242 where: bonds (distance) C4'-P energy: -24.851 bonds (distance) P-C4' energy: -32.324 flat angles C4'-P-C4' energy: -31.118 flat angles P-C4'-P energy: -23.510 tors. eta vs tors. theta energy: -41.242 Dist. restrs. and SS energy: 0.235 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 378 Temperature: 0.950000 Total energy: -459.644498 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -459.644498 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -459.784791 (E_RNA) where: Base-Base interactions energy: -318.360 where: short stacking energy: -144.203 Base-Backbone interact. energy: -0.011 local terms energy: -141.413850 where: bonds (distance) C4'-P energy: -26.987 bonds (distance) P-C4' energy: -26.190 flat angles C4'-P-C4' energy: -29.118 flat angles P-C4'-P energy: -17.636 tors. eta vs tors. theta energy: -41.482 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: 9 ===================================== Write number: 378 Temperature: 1.000000 Total energy: -454.802070 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -454.802070 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -454.963608 (E_RNA) where: Base-Base interactions energy: -306.856 where: short stacking energy: -141.669 Base-Backbone interact. energy: -0.375 local terms energy: -147.732416 where: bonds (distance) C4'-P energy: -18.608 bonds (distance) P-C4' energy: -28.779 flat angles C4'-P-C4' energy: -33.727 flat angles P-C4'-P energy: -20.773 tors. eta vs tors. theta energy: -45.846 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: 8 ===================================== Write number: 378 Temperature: 1.050000 Total energy: -444.389365 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -444.389365 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -444.891796 (E_RNA) where: Base-Base interactions energy: -290.502 where: short stacking energy: -135.961 Base-Backbone interact. energy: -0.134 local terms energy: -154.255684 where: bonds (distance) C4'-P energy: -32.051 bonds (distance) P-C4' energy: -28.617 flat angles C4'-P-C4' energy: -30.384 flat angles P-C4'-P energy: -20.287 tors. eta vs tors. theta energy: -42.918 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: 5, replica: 5 ===================================== Write number: 378 Temperature: 1.100000 Total energy: -405.666326 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -405.666326 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -407.110894 (E_RNA) where: Base-Base interactions energy: -278.517 where: short stacking energy: -131.364 Base-Backbone interact. energy: -0.281 local terms energy: -128.312525 where: bonds (distance) C4'-P energy: -22.983 bonds (distance) P-C4' energy: -19.870 flat angles C4'-P-C4' energy: -26.030 flat angles P-C4'-P energy: -19.250 tors. eta vs tors. theta energy: -40.180 Dist. restrs. and SS energy: 1.445 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 378 Temperature: 1.150000 Total energy: -436.369095 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -436.369095 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -438.048684 (E_RNA) where: Base-Base interactions energy: -295.841 where: short stacking energy: -135.144 Base-Backbone interact. energy: -0.572 local terms energy: -141.635487 where: bonds (distance) C4'-P energy: -26.037 bonds (distance) P-C4' energy: -26.325 flat angles C4'-P-C4' energy: -29.645 flat angles P-C4'-P energy: -18.588 tors. eta vs tors. theta energy: -41.040 Dist. restrs. and SS energy: 1.680 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 378 Temperature: 1.200000 Total energy: -420.777546 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -420.777546 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -421.146241 (E_RNA) where: Base-Base interactions energy: -291.996 where: short stacking energy: -134.966 Base-Backbone interact. energy: -0.347 local terms energy: -128.803252 where: bonds (distance) C4'-P energy: -19.291 bonds (distance) P-C4' energy: -21.823 flat angles C4'-P-C4' energy: -27.670 flat angles P-C4'-P energy: -17.764 tors. eta vs tors. theta energy: -42.254 Dist. restrs. and SS energy: 0.369 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 378 Temperature: 1.250000 Total energy: -352.069161 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -352.069161 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -352.310010 (E_RNA) where: Base-Base interactions energy: -242.681 where: short stacking energy: -110.930 Base-Backbone interact. energy: -0.166 local terms energy: -109.462473 where: bonds (distance) C4'-P energy: -23.319 bonds (distance) P-C4' energy: -19.245 flat angles C4'-P-C4' energy: -16.644 flat angles P-C4'-P energy: -17.475 tors. eta vs tors. theta energy: -32.780 Dist. restrs. and SS energy: 0.241 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 378 Temperature: 1.300000 Total energy: -383.688590 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -383.688590 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -383.806815 (E_RNA) where: Base-Base interactions energy: -268.093 where: short stacking energy: -116.535 Base-Backbone interact. energy: 0.805 local terms energy: -116.519656 where: bonds (distance) C4'-P energy: -21.476 bonds (distance) P-C4' energy: -14.239 flat angles C4'-P-C4' energy: -26.885 flat angles P-C4'-P energy: -18.318 tors. eta vs tors. theta energy: -35.602 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: 10, replica: 3 ===================================== Write number: 378 Temperature: 1.350000 Total energy: -356.215417 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -356.215417 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -356.670920 (E_RNA) where: Base-Base interactions energy: -253.194 where: short stacking energy: -102.753 Base-Backbone interact. energy: 1.470 local terms energy: -104.947055 where: bonds (distance) C4'-P energy: -19.948 bonds (distance) P-C4' energy: -18.138 flat angles C4'-P-C4' energy: -18.704 flat angles P-C4'-P energy: -19.516 tors. eta vs tors. theta energy: -28.640 Dist. restrs. and SS energy: 0.456 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 379 Temperature: 0.900000 Total energy: -484.251616 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.251616 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.289110 (E_RNA) where: Base-Base interactions energy: -333.461 where: short stacking energy: -143.600 Base-Backbone interact. energy: -0.259 local terms energy: -150.568510 where: bonds (distance) C4'-P energy: -30.916 bonds (distance) P-C4' energy: -27.736 flat angles C4'-P-C4' energy: -26.731 flat angles P-C4'-P energy: -23.012 tors. eta vs tors. theta energy: -42.173 Dist. restrs. and SS energy: 0.037 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 379 Temperature: 0.950000 Total energy: -453.851078 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -453.851078 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -455.715856 (E_RNA) where: Base-Base interactions energy: -304.336 where: short stacking energy: -148.405 Base-Backbone interact. energy: -0.023 local terms energy: -151.356333 where: bonds (distance) C4'-P energy: -26.783 bonds (distance) P-C4' energy: -27.402 flat angles C4'-P-C4' energy: -29.886 flat angles P-C4'-P energy: -21.626 tors. eta vs tors. theta energy: -45.660 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: 10 ===================================== Write number: 379 Temperature: 1.000000 Total energy: -452.954386 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -452.954386 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -453.558961 (E_RNA) where: Base-Base interactions energy: -315.708 where: short stacking energy: -139.294 Base-Backbone interact. energy: -0.387 local terms energy: -137.464020 where: bonds (distance) C4'-P energy: -21.574 bonds (distance) P-C4' energy: -26.752 flat angles C4'-P-C4' energy: -29.310 flat angles P-C4'-P energy: -16.477 tors. eta vs tors. theta energy: -43.351 Dist. restrs. and SS energy: 0.605 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 379 Temperature: 1.050000 Total energy: -449.553265 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -449.553265 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -449.818603 (E_RNA) where: Base-Base interactions energy: -295.447 where: short stacking energy: -153.695 Base-Backbone interact. energy: -0.038 local terms energy: -154.333453 where: bonds (distance) C4'-P energy: -28.685 bonds (distance) P-C4' energy: -28.856 flat angles C4'-P-C4' energy: -30.662 flat angles P-C4'-P energy: -20.954 tors. eta vs tors. theta energy: -45.176 Dist. restrs. and SS energy: 0.265 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 379 Temperature: 1.100000 Total energy: -407.560585 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -407.560585 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -407.731884 (E_RNA) where: Base-Base interactions energy: -274.412 where: short stacking energy: -129.429 Base-Backbone interact. energy: -0.696 local terms energy: -132.623898 where: bonds (distance) C4'-P energy: -22.515 bonds (distance) P-C4' energy: -30.099 flat angles C4'-P-C4' energy: -26.198 flat angles P-C4'-P energy: -20.025 tors. eta vs tors. theta energy: -33.786 Dist. restrs. and SS energy: 0.171 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 379 Temperature: 1.150000 Total energy: -441.832360 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -441.832360 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -442.461525 (E_RNA) where: Base-Base interactions energy: -295.916 where: short stacking energy: -143.969 Base-Backbone interact. energy: -0.602 local terms energy: -145.942739 where: bonds (distance) C4'-P energy: -25.664 bonds (distance) P-C4' energy: -22.828 flat angles C4'-P-C4' energy: -33.050 flat angles P-C4'-P energy: -18.966 tors. eta vs tors. theta energy: -45.435 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: 1 ===================================== Write number: 379 Temperature: 1.200000 Total energy: -403.065403 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -403.065403 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -404.056346 (E_RNA) where: Base-Base interactions energy: -270.541 where: short stacking energy: -114.701 Base-Backbone interact. energy: -1.049 local terms energy: -132.466121 where: bonds (distance) C4'-P energy: -27.287 bonds (distance) P-C4' energy: -19.616 flat angles C4'-P-C4' energy: -23.426 flat angles P-C4'-P energy: -21.438 tors. eta vs tors. theta energy: -40.698 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: 6 ===================================== Write number: 379 Temperature: 1.250000 Total energy: -366.152127 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -366.152127 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -366.892075 (E_RNA) where: Base-Base interactions energy: -245.696 where: short stacking energy: -106.031 Base-Backbone interact. energy: -0.055 local terms energy: -121.141197 where: bonds (distance) C4'-P energy: -23.761 bonds (distance) P-C4' energy: -22.777 flat angles C4'-P-C4' energy: -21.520 flat angles P-C4'-P energy: -18.570 tors. eta vs tors. theta energy: -34.512 Dist. restrs. and SS energy: 0.740 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 379 Temperature: 1.300000 Total energy: -349.317969 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -349.317969 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -349.826711 (E_RNA) where: Base-Base interactions energy: -225.183 where: short stacking energy: -103.676 Base-Backbone interact. energy: -0.028 local terms energy: -124.615493 where: bonds (distance) C4'-P energy: -19.119 bonds (distance) P-C4' energy: -29.177 flat angles C4'-P-C4' energy: -27.490 flat angles P-C4'-P energy: -17.174 tors. eta vs tors. theta energy: -31.655 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: 379 Temperature: 1.350000 Total energy: -338.182748 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -338.182748 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -338.761412 (E_RNA) where: Base-Base interactions energy: -231.723 where: short stacking energy: -94.710 Base-Backbone interact. energy: -1.055 local terms energy: -105.983280 where: bonds (distance) C4'-P energy: -23.038 bonds (distance) P-C4' energy: -23.586 flat angles C4'-P-C4' energy: -25.476 flat angles P-C4'-P energy: -15.690 tors. eta vs tors. theta energy: -18.193 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: 1, replica: 9 ===================================== Write number: 380 Temperature: 0.900000 Total energy: -471.294838 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -471.294838 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -473.087864 (E_RNA) where: Base-Base interactions energy: -325.310 where: short stacking energy: -153.499 Base-Backbone interact. energy: -0.106 local terms energy: -147.671460 where: bonds (distance) C4'-P energy: -26.925 bonds (distance) P-C4' energy: -26.342 flat angles C4'-P-C4' energy: -26.303 flat angles P-C4'-P energy: -23.278 tors. eta vs tors. theta energy: -44.823 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: 2, replica: 4 ===================================== Write number: 380 Temperature: 0.950000 Total energy: -473.894026 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -473.894026 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -474.298842 (E_RNA) where: Base-Base interactions energy: -327.080 where: short stacking energy: -144.863 Base-Backbone interact. energy: -0.660 local terms energy: -146.559569 where: bonds (distance) C4'-P energy: -28.692 bonds (distance) P-C4' energy: -26.249 flat angles C4'-P-C4' energy: -27.354 flat angles P-C4'-P energy: -21.736 tors. eta vs tors. theta energy: -42.529 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: 380 Temperature: 1.000000 Total energy: -460.048746 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -460.048746 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -460.176425 (E_RNA) where: Base-Base interactions energy: -319.805 where: short stacking energy: -140.405 Base-Backbone interact. energy: -1.045 local terms energy: -139.326659 where: bonds (distance) C4'-P energy: -21.749 bonds (distance) P-C4' energy: -25.271 flat angles C4'-P-C4' energy: -27.418 flat angles P-C4'-P energy: -23.128 tors. eta vs tors. theta energy: -41.761 Dist. restrs. and SS energy: 0.128 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 380 Temperature: 1.050000 Total energy: -444.941133 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -444.941133 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -445.016775 (E_RNA) where: Base-Base interactions energy: -308.035 where: short stacking energy: -136.718 Base-Backbone interact. energy: -0.779 local terms energy: -136.202726 where: bonds (distance) C4'-P energy: -27.393 bonds (distance) P-C4' energy: -25.667 flat angles C4'-P-C4' energy: -26.094 flat angles P-C4'-P energy: -15.974 tors. eta vs tors. theta energy: -41.075 Dist. restrs. and SS energy: 0.076 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 380 Temperature: 1.100000 Total energy: -432.080499 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -432.080499 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -432.703966 (E_RNA) where: Base-Base interactions energy: -289.689 where: short stacking energy: -137.480 Base-Backbone interact. energy: -0.709 local terms energy: -142.305320 where: bonds (distance) C4'-P energy: -20.073 bonds (distance) P-C4' energy: -22.755 flat angles C4'-P-C4' energy: -30.499 flat angles P-C4'-P energy: -21.904 tors. eta vs tors. theta energy: -47.074 Dist. restrs. and SS energy: 0.623 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 380 Temperature: 1.150000 Total energy: -401.631279 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -401.631279 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -401.740713 (E_RNA) where: Base-Base interactions energy: -270.218 where: short stacking energy: -124.358 Base-Backbone interact. energy: -0.744 local terms energy: -130.778946 where: bonds (distance) C4'-P energy: -26.444 bonds (distance) P-C4' energy: -26.897 flat angles C4'-P-C4' energy: -28.917 flat angles P-C4'-P energy: -16.153 tors. eta vs tors. theta energy: -32.367 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: 6 ===================================== Write number: 380 Temperature: 1.200000 Total energy: -401.435233 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -401.435233 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -401.585339 (E_RNA) where: Base-Base interactions energy: -266.974 where: short stacking energy: -121.919 Base-Backbone interact. energy: -0.334 local terms energy: -134.276850 where: bonds (distance) C4'-P energy: -24.519 bonds (distance) P-C4' energy: -22.006 flat angles C4'-P-C4' energy: -27.672 flat angles P-C4'-P energy: -22.851 tors. eta vs tors. theta energy: -37.228 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: 1 ===================================== Write number: 380 Temperature: 1.250000 Total energy: -428.715596 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -428.715596 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -428.738051 (E_RNA) where: Base-Base interactions energy: -302.849 where: short stacking energy: -124.475 Base-Backbone interact. energy: -0.841 local terms energy: -125.048911 where: bonds (distance) C4'-P energy: -21.922 bonds (distance) P-C4' energy: -22.054 flat angles C4'-P-C4' energy: -27.147 flat angles P-C4'-P energy: -21.793 tors. eta vs tors. theta energy: -32.134 Dist. restrs. and SS energy: 0.022 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 380 Temperature: 1.300000 Total energy: -345.310812 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -345.310812 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -345.574369 (E_RNA) where: Base-Base interactions energy: -225.113 where: short stacking energy: -109.741 Base-Backbone interact. energy: -0.027 local terms energy: -120.434405 where: bonds (distance) C4'-P energy: -23.357 bonds (distance) P-C4' energy: -22.900 flat angles C4'-P-C4' energy: -20.762 flat angles P-C4'-P energy: -22.873 tors. eta vs tors. theta energy: -30.544 Dist. restrs. and SS energy: 0.264 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 380 Temperature: 1.350000 Total energy: -358.355602 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -358.355602 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -360.272578 (E_RNA) where: Base-Base interactions energy: -238.350 where: short stacking energy: -106.126 Base-Backbone interact. energy: -0.176 local terms energy: -121.745953 where: bonds (distance) C4'-P energy: -17.631 bonds (distance) P-C4' energy: -18.450 flat angles C4'-P-C4' energy: -26.079 flat angles P-C4'-P energy: -25.919 tors. eta vs tors. theta energy: -33.667 Dist. restrs. and SS energy: 1.917 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 381 Temperature: 0.900000 Total energy: -475.192915 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -475.192915 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.571806 (E_RNA) where: Base-Base interactions energy: -324.770 where: short stacking energy: -148.460 Base-Backbone interact. energy: -0.001 local terms energy: -152.800446 where: bonds (distance) C4'-P energy: -29.558 bonds (distance) P-C4' energy: -31.643 flat angles C4'-P-C4' energy: -30.642 flat angles P-C4'-P energy: -15.309 tors. eta vs tors. theta energy: -45.648 Dist. restrs. and SS energy: 2.379 (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: 8 ===================================== Write number: 381 Temperature: 0.950000 Total energy: -471.385009 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -471.385009 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -471.506194 (E_RNA) where: Base-Base interactions energy: -330.645 where: short stacking energy: -143.640 Base-Backbone interact. energy: -0.225 local terms energy: -140.636509 where: bonds (distance) C4'-P energy: -21.912 bonds (distance) P-C4' energy: -26.627 flat angles C4'-P-C4' energy: -29.771 flat angles P-C4'-P energy: -21.927 tors. eta vs tors. theta energy: -40.399 Dist. restrs. and SS energy: 0.121 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 381 Temperature: 1.000000 Total energy: -465.475096 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -465.475096 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -465.546597 (E_RNA) where: Base-Base interactions energy: -319.680 where: short stacking energy: -136.258 Base-Backbone interact. energy: 0.062 local terms energy: -145.929079 where: bonds (distance) C4'-P energy: -29.698 bonds (distance) P-C4' energy: -26.485 flat angles C4'-P-C4' energy: -29.368 flat angles P-C4'-P energy: -19.690 tors. eta vs tors. theta energy: -40.689 Dist. restrs. and SS energy: 0.072 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 381 Temperature: 1.050000 Total energy: -436.621431 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -436.621431 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -436.878505 (E_RNA) where: Base-Base interactions energy: -298.829 where: short stacking energy: -141.688 Base-Backbone interact. energy: -1.406 local terms energy: -136.643758 where: bonds (distance) C4'-P energy: -23.803 bonds (distance) P-C4' energy: -25.126 flat angles C4'-P-C4' energy: -28.424 flat angles P-C4'-P energy: -17.988 tors. eta vs tors. theta energy: -41.303 Dist. restrs. and SS energy: 0.257 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 381 Temperature: 1.100000 Total energy: -435.385530 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -435.385530 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -436.107327 (E_RNA) where: Base-Base interactions energy: -296.140 where: short stacking energy: -123.016 Base-Backbone interact. energy: -0.029 local terms energy: -139.938092 where: bonds (distance) C4'-P energy: -28.586 bonds (distance) P-C4' energy: -27.860 flat angles C4'-P-C4' energy: -28.169 flat angles P-C4'-P energy: -21.812 tors. eta vs tors. theta energy: -33.512 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: 6, replica: 5 ===================================== Write number: 381 Temperature: 1.150000 Total energy: -424.612906 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -424.612906 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -426.743903 (E_RNA) where: Base-Base interactions energy: -299.963 where: short stacking energy: -132.541 Base-Backbone interact. energy: -1.201 local terms energy: -125.579320 where: bonds (distance) C4'-P energy: -23.558 bonds (distance) P-C4' energy: -19.198 flat angles C4'-P-C4' energy: -23.306 flat angles P-C4'-P energy: -17.167 tors. eta vs tors. theta energy: -42.351 Dist. restrs. and SS energy: 2.131 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 381 Temperature: 1.200000 Total energy: -405.919625 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -405.919625 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -406.436444 (E_RNA) where: Base-Base interactions energy: -268.561 where: short stacking energy: -127.828 Base-Backbone interact. energy: -0.677 local terms energy: -137.198880 where: bonds (distance) C4'-P energy: -28.322 bonds (distance) P-C4' energy: -24.128 flat angles C4'-P-C4' energy: -27.820 flat angles P-C4'-P energy: -17.684 tors. eta vs tors. theta energy: -39.245 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: 8, replica: 3 ===================================== Write number: 381 Temperature: 1.250000 Total energy: -352.776232 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -352.776232 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -353.552419 (E_RNA) where: Base-Base interactions energy: -224.184 where: short stacking energy: -106.851 Base-Backbone interact. energy: -0.935 local terms energy: -128.433782 where: bonds (distance) C4'-P energy: -24.524 bonds (distance) P-C4' energy: -25.813 flat angles C4'-P-C4' energy: -27.721 flat angles P-C4'-P energy: -17.624 tors. eta vs tors. theta energy: -32.752 Dist. restrs. and SS energy: 0.776 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 381 Temperature: 1.300000 Total energy: -393.323653 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -393.323653 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -394.869786 (E_RNA) where: Base-Base interactions energy: -272.647 where: short stacking energy: -111.730 Base-Backbone interact. energy: -0.116 local terms energy: -122.106709 where: bonds (distance) C4'-P energy: -17.050 bonds (distance) P-C4' energy: -16.186 flat angles C4'-P-C4' energy: -28.662 flat angles P-C4'-P energy: -18.957 tors. eta vs tors. theta energy: -41.251 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: 10, replica: 7 ===================================== Write number: 381 Temperature: 1.350000 Total energy: -381.090900 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -381.090900 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -382.961877 (E_RNA) where: Base-Base interactions energy: -260.176 where: short stacking energy: -116.759 Base-Backbone interact. energy: -0.766 local terms energy: -122.019773 where: bonds (distance) C4'-P energy: -21.050 bonds (distance) P-C4' energy: -25.619 flat angles C4'-P-C4' energy: -19.601 flat angles P-C4'-P energy: -17.412 tors. eta vs tors. theta energy: -38.339 Dist. restrs. and SS energy: 1.871 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 382 Temperature: 0.900000 Total energy: -466.503676 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -466.503676 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -466.675721 (E_RNA) where: Base-Base interactions energy: -323.489 where: short stacking energy: -139.245 Base-Backbone interact. energy: -0.355 local terms energy: -142.831831 where: bonds (distance) C4'-P energy: -24.545 bonds (distance) P-C4' energy: -26.501 flat angles C4'-P-C4' energy: -30.694 flat angles P-C4'-P energy: -22.035 tors. eta vs tors. theta energy: -39.057 Dist. restrs. and SS energy: 0.172 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 382 Temperature: 0.950000 Total energy: -465.769789 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -465.769789 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -466.838569 (E_RNA) where: Base-Base interactions energy: -322.450 where: short stacking energy: -156.543 Base-Backbone interact. energy: -0.001 local terms energy: -144.387312 where: bonds (distance) C4'-P energy: -24.161 bonds (distance) P-C4' energy: -25.066 flat angles C4'-P-C4' energy: -29.739 flat angles P-C4'-P energy: -20.243 tors. eta vs tors. theta energy: -45.178 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: 3, replica: 4 ===================================== Write number: 382 Temperature: 1.000000 Total energy: -471.273629 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -471.273629 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -471.481805 (E_RNA) where: Base-Base interactions energy: -322.264 where: short stacking energy: -142.875 Base-Backbone interact. energy: -0.463 local terms energy: -148.755161 where: bonds (distance) C4'-P energy: -27.085 bonds (distance) P-C4' energy: -26.972 flat angles C4'-P-C4' energy: -32.817 flat angles P-C4'-P energy: -21.650 tors. eta vs tors. theta energy: -40.230 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: 2 ===================================== Write number: 382 Temperature: 1.050000 Total energy: -434.677440 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -434.677440 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -434.805632 (E_RNA) where: Base-Base interactions energy: -292.221 where: short stacking energy: -135.345 Base-Backbone interact. energy: -0.632 local terms energy: -141.952406 where: bonds (distance) C4'-P energy: -23.547 bonds (distance) P-C4' energy: -23.457 flat angles C4'-P-C4' energy: -31.949 flat angles P-C4'-P energy: -22.107 tors. eta vs tors. theta energy: -40.892 Dist. restrs. and SS energy: 0.128 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 382 Temperature: 1.100000 Total energy: -444.539834 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -444.539834 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -447.857467 (E_RNA) where: Base-Base interactions energy: -296.148 where: short stacking energy: -141.687 Base-Backbone interact. energy: 0.222 local terms energy: -151.931414 where: bonds (distance) C4'-P energy: -26.386 bonds (distance) P-C4' energy: -26.078 flat angles C4'-P-C4' energy: -33.547 flat angles P-C4'-P energy: -20.853 tors. eta vs tors. theta energy: -45.068 Dist. restrs. and SS energy: 3.318 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 382 Temperature: 1.150000 Total energy: -407.561623 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -407.561623 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -407.898180 (E_RNA) where: Base-Base interactions energy: -287.077 where: short stacking energy: -125.224 Base-Backbone interact. energy: -0.915 local terms energy: -119.906586 where: bonds (distance) C4'-P energy: -22.131 bonds (distance) P-C4' energy: -19.330 flat angles C4'-P-C4' energy: -29.660 flat angles P-C4'-P energy: -15.162 tors. eta vs tors. theta energy: -33.623 Dist. restrs. and SS energy: 0.337 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 382 Temperature: 1.200000 Total energy: -388.702575 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -388.702575 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -389.054261 (E_RNA) where: Base-Base interactions energy: -255.564 where: short stacking energy: -126.128 Base-Backbone interact. energy: -1.213 local terms energy: -132.277206 where: bonds (distance) C4'-P energy: -25.900 bonds (distance) P-C4' energy: -23.676 flat angles C4'-P-C4' energy: -28.536 flat angles P-C4'-P energy: -14.517 tors. eta vs tors. theta energy: -39.649 Dist. restrs. and SS energy: 0.352 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 382 Temperature: 1.250000 Total energy: -381.389090 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -381.389090 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -381.445481 (E_RNA) where: Base-Base interactions energy: -257.462 where: short stacking energy: -115.378 Base-Backbone interact. energy: -0.252 local terms energy: -123.731910 where: bonds (distance) C4'-P energy: -25.628 bonds (distance) P-C4' energy: -17.217 flat angles C4'-P-C4' energy: -28.234 flat angles P-C4'-P energy: -20.468 tors. eta vs tors. theta energy: -32.185 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: 382 Temperature: 1.300000 Total energy: -359.812219 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -359.812219 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -360.180677 (E_RNA) where: Base-Base interactions energy: -242.728 where: short stacking energy: -107.922 Base-Backbone interact. energy: 1.159 local terms energy: -118.611185 where: bonds (distance) C4'-P energy: -28.608 bonds (distance) P-C4' energy: -19.353 flat angles C4'-P-C4' energy: -23.271 flat angles P-C4'-P energy: -19.063 tors. eta vs tors. theta energy: -28.315 Dist. restrs. and SS energy: 0.368 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 382 Temperature: 1.350000 Total energy: -363.790063 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -363.790063 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -364.828869 (E_RNA) where: Base-Base interactions energy: -234.572 where: short stacking energy: -110.051 Base-Backbone interact. energy: -1.283 local terms energy: -128.974086 where: bonds (distance) C4'-P energy: -27.479 bonds (distance) P-C4' energy: -27.110 flat angles C4'-P-C4' energy: -28.829 flat angles P-C4'-P energy: -18.100 tors. eta vs tors. theta energy: -27.455 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: 1, replica: 8 ===================================== Write number: 383 Temperature: 0.900000 Total energy: -477.985699 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.985699 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.233314 (E_RNA) where: Base-Base interactions energy: -330.194 where: short stacking energy: -143.641 Base-Backbone interact. energy: -0.713 local terms energy: -147.325647 where: bonds (distance) C4'-P energy: -28.001 bonds (distance) P-C4' energy: -30.769 flat angles C4'-P-C4' energy: -27.847 flat angles P-C4'-P energy: -19.367 tors. eta vs tors. theta energy: -41.342 Dist. restrs. and SS energy: 0.248 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 383 Temperature: 0.950000 Total energy: -469.024475 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -469.024475 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -469.236431 (E_RNA) where: Base-Base interactions energy: -328.618 where: short stacking energy: -137.079 Base-Backbone interact. energy: -0.035 local terms energy: -140.582778 where: bonds (distance) C4'-P energy: -25.238 bonds (distance) P-C4' energy: -21.500 flat angles C4'-P-C4' energy: -32.986 flat angles P-C4'-P energy: -20.479 tors. eta vs tors. theta energy: -40.380 Dist. restrs. and SS energy: 0.212 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 383 Temperature: 1.000000 Total energy: -458.806010 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -458.806010 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -459.810207 (E_RNA) where: Base-Base interactions energy: -325.814 where: short stacking energy: -150.826 Base-Backbone interact. energy: -0.205 local terms energy: -133.791255 where: bonds (distance) C4'-P energy: -13.076 bonds (distance) P-C4' energy: -26.362 flat angles C4'-P-C4' energy: -29.872 flat angles P-C4'-P energy: -16.870 tors. eta vs tors. theta energy: -47.612 Dist. restrs. and SS energy: 1.004 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 383 Temperature: 1.050000 Total energy: -444.959124 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -444.959124 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -446.008089 (E_RNA) where: Base-Base interactions energy: -298.950 where: short stacking energy: -142.309 Base-Backbone interact. energy: -0.097 local terms energy: -146.961159 where: bonds (distance) C4'-P energy: -25.222 bonds (distance) P-C4' energy: -26.702 flat angles C4'-P-C4' energy: -29.662 flat angles P-C4'-P energy: -20.476 tors. eta vs tors. theta energy: -44.899 Dist. restrs. and SS energy: 1.049 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 383 Temperature: 1.100000 Total energy: -427.201667 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -427.201667 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -427.394220 (E_RNA) where: Base-Base interactions energy: -294.781 where: short stacking energy: -130.377 Base-Backbone interact. energy: -0.098 local terms energy: -132.514716 where: bonds (distance) C4'-P energy: -26.322 bonds (distance) P-C4' energy: -20.555 flat angles C4'-P-C4' energy: -24.741 flat angles P-C4'-P energy: -21.679 tors. eta vs tors. theta energy: -39.218 Dist. restrs. and SS energy: 0.193 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 383 Temperature: 1.150000 Total energy: -441.489299 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -441.489299 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -441.550968 (E_RNA) where: Base-Base interactions energy: -296.194 where: short stacking energy: -140.244 Base-Backbone interact. energy: -0.653 local terms energy: -144.703713 where: bonds (distance) C4'-P energy: -24.448 bonds (distance) P-C4' energy: -25.037 flat angles C4'-P-C4' energy: -32.947 flat angles P-C4'-P energy: -17.051 tors. eta vs tors. theta energy: -45.221 Dist. restrs. and SS energy: 0.062 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 383 Temperature: 1.200000 Total energy: -395.820067 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -395.820067 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -395.954878 (E_RNA) where: Base-Base interactions energy: -258.520 where: short stacking energy: -128.312 Base-Backbone interact. energy: 0.629 local terms energy: -138.063691 where: bonds (distance) C4'-P energy: -25.732 bonds (distance) P-C4' energy: -21.788 flat angles C4'-P-C4' energy: -33.622 flat angles P-C4'-P energy: -17.166 tors. eta vs tors. theta energy: -39.755 Dist. restrs. and SS energy: 0.135 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 383 Temperature: 1.250000 Total energy: -384.885778 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -384.885778 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -385.451154 (E_RNA) where: Base-Base interactions energy: -264.834 where: short stacking energy: -112.709 Base-Backbone interact. energy: -0.538 local terms energy: -120.080027 where: bonds (distance) C4'-P energy: -25.105 bonds (distance) P-C4' energy: -20.249 flat angles C4'-P-C4' energy: -30.116 flat angles P-C4'-P energy: -16.715 tors. eta vs tors. theta energy: -27.895 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: 9, replica: 3 ===================================== Write number: 383 Temperature: 1.300000 Total energy: -360.315534 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -360.315534 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -360.571218 (E_RNA) where: Base-Base interactions energy: -238.520 where: short stacking energy: -115.080 Base-Backbone interact. energy: -0.877 local terms energy: -121.174482 where: bonds (distance) C4'-P energy: -17.106 bonds (distance) P-C4' energy: -26.137 flat angles C4'-P-C4' energy: -28.974 flat angles P-C4'-P energy: -16.864 tors. eta vs tors. theta energy: -32.094 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: 10, replica: 1 ===================================== Write number: 383 Temperature: 1.350000 Total energy: -366.634074 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -366.634074 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -368.788867 (E_RNA) where: Base-Base interactions energy: -251.143 where: short stacking energy: -115.033 Base-Backbone interact. energy: -0.003 local terms energy: -117.642549 where: bonds (distance) C4'-P energy: -22.609 bonds (distance) P-C4' energy: -26.009 flat angles C4'-P-C4' energy: -24.343 flat angles P-C4'-P energy: -14.283 tors. eta vs tors. theta energy: -30.398 Dist. restrs. and SS energy: 2.155 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 384 Temperature: 0.900000 Total energy: -478.630814 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -478.630814 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.765977 (E_RNA) where: Base-Base interactions energy: -327.899 where: short stacking energy: -140.909 Base-Backbone interact. energy: -0.268 local terms energy: -150.598373 where: bonds (distance) C4'-P energy: -28.327 bonds (distance) P-C4' energy: -29.399 flat angles C4'-P-C4' energy: -31.850 flat angles P-C4'-P energy: -19.930 tors. eta vs tors. theta energy: -41.093 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: 4 ===================================== Write number: 384 Temperature: 0.950000 Total energy: -473.195016 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -473.195016 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -473.300418 (E_RNA) where: Base-Base interactions energy: -320.063 where: short stacking energy: -138.622 Base-Backbone interact. energy: 1.830 local terms energy: -155.067043 where: bonds (distance) C4'-P energy: -29.682 bonds (distance) P-C4' energy: -27.471 flat angles C4'-P-C4' energy: -33.087 flat angles P-C4'-P energy: -21.319 tors. eta vs tors. theta energy: -43.507 Dist. restrs. and SS energy: 0.105 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 384 Temperature: 1.000000 Total energy: -456.794744 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -456.794744 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -457.441589 (E_RNA) where: Base-Base interactions energy: -303.346 where: short stacking energy: -138.446 Base-Backbone interact. energy: -0.352 local terms energy: -153.743700 where: bonds (distance) C4'-P energy: -25.280 bonds (distance) P-C4' energy: -29.641 flat angles C4'-P-C4' energy: -27.030 flat angles P-C4'-P energy: -24.598 tors. eta vs tors. theta energy: -47.194 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: 4, replica: 9 ===================================== Write number: 384 Temperature: 1.050000 Total energy: -468.915076 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -468.915076 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -469.358829 (E_RNA) where: Base-Base interactions energy: -316.265 where: short stacking energy: -148.653 Base-Backbone interact. energy: -0.002 local terms energy: -153.092264 where: bonds (distance) C4'-P energy: -24.906 bonds (distance) P-C4' energy: -29.793 flat angles C4'-P-C4' energy: -28.880 flat angles P-C4'-P energy: -21.832 tors. eta vs tors. theta energy: -47.682 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: 5, replica: 5 ===================================== Write number: 384 Temperature: 1.100000 Total energy: -451.214456 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -451.214456 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -451.661686 (E_RNA) where: Base-Base interactions energy: -305.693 where: short stacking energy: -141.463 Base-Backbone interact. energy: -0.777 local terms energy: -145.191418 where: bonds (distance) C4'-P energy: -24.402 bonds (distance) P-C4' energy: -29.995 flat angles C4'-P-C4' energy: -27.771 flat angles P-C4'-P energy: -21.948 tors. eta vs tors. theta energy: -41.075 Dist. restrs. and SS energy: 0.447 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 384 Temperature: 1.150000 Total energy: -437.369155 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -437.369155 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -437.413856 (E_RNA) where: Base-Base interactions energy: -291.735 where: short stacking energy: -127.071 Base-Backbone interact. energy: -0.692 local terms energy: -144.986902 where: bonds (distance) C4'-P energy: -26.023 bonds (distance) P-C4' energy: -24.934 flat angles C4'-P-C4' energy: -30.325 flat angles P-C4'-P energy: -24.685 tors. eta vs tors. theta energy: -39.020 Dist. restrs. and SS energy: 0.045 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 384 Temperature: 1.200000 Total energy: -372.706258 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -372.706258 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -374.056669 (E_RNA) where: Base-Base interactions energy: -254.307 where: short stacking energy: -113.304 Base-Backbone interact. energy: -0.056 local terms energy: -119.693805 where: bonds (distance) C4'-P energy: -22.727 bonds (distance) P-C4' energy: -19.684 flat angles C4'-P-C4' energy: -28.469 flat angles P-C4'-P energy: -13.550 tors. eta vs tors. theta energy: -35.265 Dist. restrs. and SS energy: 1.350 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 384 Temperature: 1.250000 Total energy: -376.717449 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -376.717449 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -379.685753 (E_RNA) where: Base-Base interactions energy: -255.371 where: short stacking energy: -118.501 Base-Backbone interact. energy: -1.048 local terms energy: -123.267455 where: bonds (distance) C4'-P energy: -27.210 bonds (distance) P-C4' energy: -22.308 flat angles C4'-P-C4' energy: -26.276 flat angles P-C4'-P energy: -14.148 tors. eta vs tors. theta energy: -33.325 Dist. restrs. and SS energy: 2.968 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 384 Temperature: 1.300000 Total energy: -405.464853 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -405.464853 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -406.847953 (E_RNA) where: Base-Base interactions energy: -276.077 where: short stacking energy: -124.338 Base-Backbone interact. energy: -0.193 local terms energy: -130.578074 where: bonds (distance) C4'-P energy: -20.810 bonds (distance) P-C4' energy: -27.104 flat angles C4'-P-C4' energy: -30.022 flat angles P-C4'-P energy: -14.918 tors. eta vs tors. theta energy: -37.724 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: 10, replica: 1 ===================================== Write number: 384 Temperature: 1.350000 Total energy: -365.597490 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -365.597490 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -367.753669 (E_RNA) where: Base-Base interactions energy: -259.042 where: short stacking energy: -119.001 Base-Backbone interact. energy: -0.357 local terms energy: -108.354908 where: bonds (distance) C4'-P energy: -20.123 bonds (distance) P-C4' energy: -13.517 flat angles C4'-P-C4' energy: -18.743 flat angles P-C4'-P energy: -18.889 tors. eta vs tors. theta energy: -37.083 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: 1, replica: 8 ===================================== Write number: 385 Temperature: 0.900000 Total energy: -486.122655 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.122655 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.336887 (E_RNA) where: Base-Base interactions energy: -342.883 where: short stacking energy: -150.316 Base-Backbone interact. energy: -0.153 local terms energy: -143.300253 where: bonds (distance) C4'-P energy: -24.424 bonds (distance) P-C4' energy: -29.941 flat angles C4'-P-C4' energy: -26.923 flat angles P-C4'-P energy: -21.620 tors. eta vs tors. theta energy: -40.392 Dist. restrs. and SS energy: 0.214 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 385 Temperature: 0.950000 Total energy: -476.812898 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.812898 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.038674 (E_RNA) where: Base-Base interactions energy: -332.107 where: short stacking energy: -146.100 Base-Backbone interact. energy: -0.297 local terms energy: -144.634951 where: bonds (distance) C4'-P energy: -25.144 bonds (distance) P-C4' energy: -26.353 flat angles C4'-P-C4' energy: -31.313 flat angles P-C4'-P energy: -21.284 tors. eta vs tors. theta energy: -40.541 Dist. restrs. and SS energy: 0.226 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 385 Temperature: 1.000000 Total energy: -476.240498 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.240498 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -476.399668 (E_RNA) where: Base-Base interactions energy: -314.472 where: short stacking energy: -140.895 Base-Backbone interact. energy: -0.194 local terms energy: -161.733668 where: bonds (distance) C4'-P energy: -30.697 bonds (distance) P-C4' energy: -32.204 flat angles C4'-P-C4' energy: -32.006 flat angles P-C4'-P energy: -23.896 tors. eta vs tors. theta energy: -42.931 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: 385 Temperature: 1.050000 Total energy: -440.028063 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -440.028063 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -440.404390 (E_RNA) where: Base-Base interactions energy: -294.789 where: short stacking energy: -140.567 Base-Backbone interact. energy: -0.108 local terms energy: -145.507516 where: bonds (distance) C4'-P energy: -22.610 bonds (distance) P-C4' energy: -32.212 flat angles C4'-P-C4' energy: -27.085 flat angles P-C4'-P energy: -19.637 tors. eta vs tors. theta energy: -43.964 Dist. restrs. and SS energy: 0.376 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 385 Temperature: 1.100000 Total energy: -445.217545 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -445.217545 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -446.937129 (E_RNA) where: Base-Base interactions energy: -306.446 where: short stacking energy: -128.657 Base-Backbone interact. energy: 0.628 local terms energy: -141.119097 where: bonds (distance) C4'-P energy: -25.733 bonds (distance) P-C4' energy: -25.101 flat angles C4'-P-C4' energy: -26.461 flat angles P-C4'-P energy: -23.522 tors. eta vs tors. theta energy: -40.301 Dist. restrs. and SS energy: 1.720 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 385 Temperature: 1.150000 Total energy: -415.651936 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -415.651936 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -418.111497 (E_RNA) where: Base-Base interactions energy: -276.425 where: short stacking energy: -120.618 Base-Backbone interact. energy: -0.386 local terms energy: -141.300271 where: bonds (distance) C4'-P energy: -28.147 bonds (distance) P-C4' energy: -23.914 flat angles C4'-P-C4' energy: -28.010 flat angles P-C4'-P energy: -19.614 tors. eta vs tors. theta energy: -41.615 Dist. restrs. and SS energy: 2.460 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 385 Temperature: 1.200000 Total energy: -384.228440 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -384.228440 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -384.637265 (E_RNA) where: Base-Base interactions energy: -251.074 where: short stacking energy: -113.623 Base-Backbone interact. energy: -0.262 local terms energy: -133.302120 where: bonds (distance) C4'-P energy: -27.449 bonds (distance) P-C4' energy: -24.410 flat angles C4'-P-C4' energy: -29.691 flat angles P-C4'-P energy: -18.532 tors. eta vs tors. theta energy: -33.220 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: 8, replica: 6 ===================================== Write number: 385 Temperature: 1.250000 Total energy: -373.623530 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -373.623530 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -373.778444 (E_RNA) where: Base-Base interactions energy: -255.973 where: short stacking energy: -118.845 Base-Backbone interact. energy: -0.364 local terms energy: -117.441279 where: bonds (distance) C4'-P energy: -21.739 bonds (distance) P-C4' energy: -13.582 flat angles C4'-P-C4' energy: -27.951 flat angles P-C4'-P energy: -20.550 tors. eta vs tors. theta energy: -33.620 Dist. restrs. and SS energy: 0.155 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 385 Temperature: 1.300000 Total energy: -348.599081 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -348.599081 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -349.216180 (E_RNA) where: Base-Base interactions energy: -241.644 where: short stacking energy: -96.352 Base-Backbone interact. energy: 0.890 local terms energy: -108.461619 where: bonds (distance) C4'-P energy: -20.085 bonds (distance) P-C4' energy: -26.373 flat angles C4'-P-C4' energy: -22.710 flat angles P-C4'-P energy: -8.279 tors. eta vs tors. theta energy: -31.015 Dist. restrs. and SS energy: 0.617 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 385 Temperature: 1.350000 Total energy: -360.493073 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -360.493073 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -364.184307 (E_RNA) where: Base-Base interactions energy: -249.915 where: short stacking energy: -107.488 Base-Backbone interact. energy: -0.181 local terms energy: -114.088510 where: bonds (distance) C4'-P energy: -26.630 bonds (distance) P-C4' energy: -14.040 flat angles C4'-P-C4' energy: -23.883 flat angles P-C4'-P energy: -12.286 tors. eta vs tors. theta energy: -37.250 Dist. restrs. and SS energy: 3.691 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 386 Temperature: 0.900000 Total energy: -484.819998 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.819998 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.837911 (E_RNA) where: Base-Base interactions energy: -333.225 where: short stacking energy: -144.402 Base-Backbone interact. energy: -0.249 local terms energy: -151.363490 where: bonds (distance) C4'-P energy: -25.685 bonds (distance) P-C4' energy: -27.943 flat angles C4'-P-C4' energy: -31.052 flat angles P-C4'-P energy: -24.601 tors. eta vs tors. theta energy: -42.083 Dist. restrs. and SS energy: 0.018 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 386 Temperature: 0.950000 Total energy: -475.005887 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -475.005887 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -475.047023 (E_RNA) where: Base-Base interactions energy: -334.159 where: short stacking energy: -143.383 Base-Backbone interact. energy: 1.309 local terms energy: -142.196556 where: bonds (distance) C4'-P energy: -25.803 bonds (distance) P-C4' energy: -21.438 flat angles C4'-P-C4' energy: -31.989 flat angles P-C4'-P energy: -21.020 tors. eta vs tors. theta energy: -41.947 Dist. restrs. and SS energy: 0.041 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 386 Temperature: 1.000000 Total energy: -465.928501 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -465.928501 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -466.146318 (E_RNA) where: Base-Base interactions energy: -318.475 where: short stacking energy: -141.329 Base-Backbone interact. energy: -0.671 local terms energy: -147.000635 where: bonds (distance) C4'-P energy: -25.062 bonds (distance) P-C4' energy: -23.740 flat angles C4'-P-C4' energy: -32.073 flat angles P-C4'-P energy: -21.938 tors. eta vs tors. theta energy: -44.187 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: 5 ===================================== Write number: 386 Temperature: 1.050000 Total energy: -435.909243 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -435.909243 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -436.093015 (E_RNA) where: Base-Base interactions energy: -297.568 where: short stacking energy: -141.920 Base-Backbone interact. energy: -0.040 local terms energy: -138.485651 where: bonds (distance) C4'-P energy: -24.736 bonds (distance) P-C4' energy: -21.804 flat angles C4'-P-C4' energy: -30.026 flat angles P-C4'-P energy: -18.756 tors. eta vs tors. theta energy: -43.164 Dist. restrs. and SS energy: 0.184 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 386 Temperature: 1.100000 Total energy: -439.565151 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -439.565151 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -441.560297 (E_RNA) where: Base-Base interactions energy: -301.707 where: short stacking energy: -133.884 Base-Backbone interact. energy: -0.061 local terms energy: -139.792370 where: bonds (distance) C4'-P energy: -27.079 bonds (distance) P-C4' energy: -20.069 flat angles C4'-P-C4' energy: -31.320 flat angles P-C4'-P energy: -22.472 tors. eta vs tors. theta energy: -38.853 Dist. restrs. and SS energy: 1.995 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 386 Temperature: 1.150000 Total energy: -421.857493 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -421.857493 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -423.731483 (E_RNA) where: Base-Base interactions energy: -279.046 where: short stacking energy: -119.098 Base-Backbone interact. energy: -0.101 local terms energy: -144.584894 where: bonds (distance) C4'-P energy: -29.059 bonds (distance) P-C4' energy: -20.005 flat angles C4'-P-C4' energy: -30.499 flat angles P-C4'-P energy: -23.807 tors. eta vs tors. theta energy: -41.216 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: 7, replica: 6 ===================================== Write number: 386 Temperature: 1.200000 Total energy: -398.737736 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -398.737736 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -398.794849 (E_RNA) where: Base-Base interactions energy: -265.078 where: short stacking energy: -123.204 Base-Backbone interact. energy: -0.331 local terms energy: -133.386243 where: bonds (distance) C4'-P energy: -24.844 bonds (distance) P-C4' energy: -18.180 flat angles C4'-P-C4' energy: -26.572 flat angles P-C4'-P energy: -23.079 tors. eta vs tors. theta energy: -40.711 Dist. restrs. and SS energy: 0.057 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 386 Temperature: 1.250000 Total energy: -380.174751 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -380.174751 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -382.152783 (E_RNA) where: Base-Base interactions energy: -253.724 where: short stacking energy: -114.902 Base-Backbone interact. energy: 0.168 local terms energy: -128.597494 where: bonds (distance) C4'-P energy: -19.012 bonds (distance) P-C4' energy: -20.630 flat angles C4'-P-C4' energy: -32.032 flat angles P-C4'-P energy: -20.479 tors. eta vs tors. theta energy: -36.444 Dist. restrs. and SS energy: 1.978 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 386 Temperature: 1.300000 Total energy: -356.265079 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -356.265079 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -358.291156 (E_RNA) where: Base-Base interactions energy: -226.871 where: short stacking energy: -106.691 Base-Backbone interact. energy: -0.756 local terms energy: -130.664314 where: bonds (distance) C4'-P energy: -29.901 bonds (distance) P-C4' energy: -26.993 flat angles C4'-P-C4' energy: -26.009 flat angles P-C4'-P energy: -16.076 tors. eta vs tors. theta energy: -31.685 Dist. restrs. and SS energy: 2.026 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 386 Temperature: 1.350000 Total energy: -344.220469 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -344.220469 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -345.948301 (E_RNA) where: Base-Base interactions energy: -230.123 where: short stacking energy: -104.038 Base-Backbone interact. energy: -1.187 local terms energy: -114.638216 where: bonds (distance) C4'-P energy: -23.975 bonds (distance) P-C4' energy: -19.496 flat angles C4'-P-C4' energy: -28.346 flat angles P-C4'-P energy: -17.441 tors. eta vs tors. theta energy: -25.380 Dist. restrs. and SS energy: 1.728 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 387 Temperature: 0.900000 Total energy: -476.991045 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.991045 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.141635 (E_RNA) where: Base-Base interactions energy: -329.108 where: short stacking energy: -144.461 Base-Backbone interact. energy: -0.136 local terms energy: -147.897569 where: bonds (distance) C4'-P energy: -23.822 bonds (distance) P-C4' energy: -27.552 flat angles C4'-P-C4' energy: -30.413 flat angles P-C4'-P energy: -24.800 tors. eta vs tors. theta energy: -41.311 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: 2 ===================================== Write number: 387 Temperature: 0.950000 Total energy: -470.598734 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -470.598734 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -470.953242 (E_RNA) where: Base-Base interactions energy: -314.802 where: short stacking energy: -141.695 Base-Backbone interact. energy: -0.998 local terms energy: -155.153785 where: bonds (distance) C4'-P energy: -29.509 bonds (distance) P-C4' energy: -30.209 flat angles C4'-P-C4' energy: -29.121 flat angles P-C4'-P energy: -23.757 tors. eta vs tors. theta energy: -42.558 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: 8 ===================================== Write number: 387 Temperature: 1.000000 Total energy: -462.454194 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -462.454194 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -462.557895 (E_RNA) where: Base-Base interactions energy: -324.265 where: short stacking energy: -141.418 Base-Backbone interact. energy: -0.127 local terms energy: -138.165435 where: bonds (distance) C4'-P energy: -22.115 bonds (distance) P-C4' energy: -22.685 flat angles C4'-P-C4' energy: -31.308 flat angles P-C4'-P energy: -20.613 tors. eta vs tors. theta energy: -41.444 Dist. restrs. and SS energy: 0.104 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 387 Temperature: 1.050000 Total energy: -426.632848 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -426.632848 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -427.245958 (E_RNA) where: Base-Base interactions energy: -294.673 where: short stacking energy: -123.011 Base-Backbone interact. energy: -0.452 local terms energy: -132.121029 where: bonds (distance) C4'-P energy: -22.007 bonds (distance) P-C4' energy: -27.829 flat angles C4'-P-C4' energy: -27.292 flat angles P-C4'-P energy: -21.264 tors. eta vs tors. theta energy: -33.730 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: 5, replica: 5 ===================================== Write number: 387 Temperature: 1.100000 Total energy: -436.690092 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -436.690092 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -437.156461 (E_RNA) where: Base-Base interactions energy: -298.247 where: short stacking energy: -139.260 Base-Backbone interact. energy: -0.147 local terms energy: -138.762780 where: bonds (distance) C4'-P energy: -20.006 bonds (distance) P-C4' energy: -28.757 flat angles C4'-P-C4' energy: -30.779 flat angles P-C4'-P energy: -19.552 tors. eta vs tors. theta energy: -39.668 Dist. restrs. and SS energy: 0.466 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 387 Temperature: 1.150000 Total energy: -431.952569 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -431.952569 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -432.512624 (E_RNA) where: Base-Base interactions energy: -289.558 where: short stacking energy: -134.060 Base-Backbone interact. energy: -0.277 local terms energy: -142.677851 where: bonds (distance) C4'-P energy: -19.034 bonds (distance) P-C4' energy: -31.156 flat angles C4'-P-C4' energy: -32.022 flat angles P-C4'-P energy: -17.716 tors. eta vs tors. theta energy: -42.750 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: 7, replica: 6 ===================================== Write number: 387 Temperature: 1.200000 Total energy: -396.029342 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -396.029342 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -397.499540 (E_RNA) where: Base-Base interactions energy: -263.987 where: short stacking energy: -115.028 Base-Backbone interact. energy: -0.627 local terms energy: -132.885504 where: bonds (distance) C4'-P energy: -26.708 bonds (distance) P-C4' energy: -26.708 flat angles C4'-P-C4' energy: -25.782 flat angles P-C4'-P energy: -19.120 tors. eta vs tors. theta energy: -34.567 Dist. restrs. and SS energy: 1.470 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 387 Temperature: 1.250000 Total energy: -379.643102 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -379.643102 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -380.702351 (E_RNA) where: Base-Base interactions energy: -257.576 where: short stacking energy: -124.915 Base-Backbone interact. energy: -0.011 local terms energy: -123.114941 where: bonds (distance) C4'-P energy: -20.778 bonds (distance) P-C4' energy: -23.479 flat angles C4'-P-C4' energy: -26.157 flat angles P-C4'-P energy: -14.989 tors. eta vs tors. theta energy: -37.711 Dist. restrs. and SS energy: 1.059 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 387 Temperature: 1.300000 Total energy: -358.549929 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -358.549929 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -359.428432 (E_RNA) where: Base-Base interactions energy: -244.977 where: short stacking energy: -110.616 Base-Backbone interact. energy: -0.293 local terms energy: -114.159066 where: bonds (distance) C4'-P energy: -24.266 bonds (distance) P-C4' energy: -13.301 flat angles C4'-P-C4' energy: -22.565 flat angles P-C4'-P energy: -18.109 tors. eta vs tors. theta energy: -35.918 Dist. restrs. and SS energy: 0.879 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 387 Temperature: 1.350000 Total energy: -347.693438 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -347.693438 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -348.095322 (E_RNA) where: Base-Base interactions energy: -246.454 where: short stacking energy: -97.881 Base-Backbone interact. energy: -0.681 local terms energy: -100.960922 where: bonds (distance) C4'-P energy: -17.652 bonds (distance) P-C4' energy: -28.094 flat angles C4'-P-C4' energy: -21.496 flat angles P-C4'-P energy: -8.961 tors. eta vs tors. theta energy: -24.759 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: 1, replica: 4 ===================================== Write number: 388 Temperature: 0.900000 Total energy: -476.569251 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.569251 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -476.877042 (E_RNA) where: Base-Base interactions energy: -334.619 where: short stacking energy: -143.496 Base-Backbone interact. energy: -0.624 local terms energy: -141.634086 where: bonds (distance) C4'-P energy: -21.403 bonds (distance) P-C4' energy: -25.606 flat angles C4'-P-C4' energy: -31.947 flat angles P-C4'-P energy: -21.276 tors. eta vs tors. theta energy: -41.402 Dist. restrs. and SS energy: 0.308 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 388 Temperature: 0.950000 Total energy: -464.566041 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -464.566041 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -465.021454 (E_RNA) where: Base-Base interactions energy: -324.450 where: short stacking energy: -147.993 Base-Backbone interact. energy: -0.104 local terms energy: -140.467291 where: bonds (distance) C4'-P energy: -24.998 bonds (distance) P-C4' energy: -25.201 flat angles C4'-P-C4' energy: -28.179 flat angles P-C4'-P energy: -19.063 tors. eta vs tors. theta energy: -43.025 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: 3, replica: 8 ===================================== Write number: 388 Temperature: 1.000000 Total energy: -462.446101 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -462.446101 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -462.733609 (E_RNA) where: Base-Base interactions energy: -322.615 where: short stacking energy: -145.762 Base-Backbone interact. energy: -0.424 local terms energy: -139.694058 where: bonds (distance) C4'-P energy: -24.804 bonds (distance) P-C4' energy: -29.658 flat angles C4'-P-C4' energy: -25.979 flat angles P-C4'-P energy: -19.762 tors. eta vs tors. theta energy: -39.492 Dist. restrs. and SS energy: 0.288 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 388 Temperature: 1.050000 Total energy: -451.828260 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -451.828260 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -452.008171 (E_RNA) where: Base-Base interactions energy: -310.605 where: short stacking energy: -142.786 Base-Backbone interact. energy: -0.005 local terms energy: -141.398230 where: bonds (distance) C4'-P energy: -24.682 bonds (distance) P-C4' energy: -24.376 flat angles C4'-P-C4' energy: -28.573 flat angles P-C4'-P energy: -21.132 tors. eta vs tors. theta energy: -42.635 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: 5 ===================================== Write number: 388 Temperature: 1.100000 Total energy: -438.130461 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -438.130461 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -438.218776 (E_RNA) where: Base-Base interactions energy: -294.658 where: short stacking energy: -131.042 Base-Backbone interact. energy: -0.283 local terms energy: -143.277854 where: bonds (distance) C4'-P energy: -25.336 bonds (distance) P-C4' energy: -22.995 flat angles C4'-P-C4' energy: -30.687 flat angles P-C4'-P energy: -21.095 tors. eta vs tors. theta energy: -43.165 Dist. restrs. and SS energy: 0.088 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 388 Temperature: 1.150000 Total energy: -429.279575 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -429.279575 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -429.419902 (E_RNA) where: Base-Base interactions energy: -285.415 where: short stacking energy: -134.894 Base-Backbone interact. energy: -0.001 local terms energy: -144.004396 where: bonds (distance) C4'-P energy: -30.352 bonds (distance) P-C4' energy: -22.942 flat angles C4'-P-C4' energy: -29.508 flat angles P-C4'-P energy: -19.727 tors. eta vs tors. theta energy: -41.476 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: 388 Temperature: 1.200000 Total energy: -380.123833 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -380.123833 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -381.772876 (E_RNA) where: Base-Base interactions energy: -261.298 where: short stacking energy: -122.263 Base-Backbone interact. energy: -0.431 local terms energy: -120.043756 where: bonds (distance) C4'-P energy: -26.523 bonds (distance) P-C4' energy: -14.120 flat angles C4'-P-C4' energy: -27.951 flat angles P-C4'-P energy: -19.893 tors. eta vs tors. theta energy: -31.557 Dist. restrs. and SS energy: 1.649 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 388 Temperature: 1.250000 Total energy: -364.357852 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -364.357852 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -364.501813 (E_RNA) where: Base-Base interactions energy: -256.932 where: short stacking energy: -120.821 Base-Backbone interact. energy: 2.384 local terms energy: -109.953358 where: bonds (distance) C4'-P energy: -27.159 bonds (distance) P-C4' energy: -22.724 flat angles C4'-P-C4' energy: -16.097 flat angles P-C4'-P energy: -11.522 tors. eta vs tors. theta energy: -32.451 Dist. restrs. and SS energy: 0.144 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 388 Temperature: 1.300000 Total energy: -360.884810 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -360.884810 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -363.204787 (E_RNA) where: Base-Base interactions energy: -245.265 where: short stacking energy: -109.318 Base-Backbone interact. energy: 1.329 local terms energy: -119.269333 where: bonds (distance) C4'-P energy: -23.731 bonds (distance) P-C4' energy: -27.630 flat angles C4'-P-C4' energy: -21.931 flat angles P-C4'-P energy: -11.860 tors. eta vs tors. theta energy: -34.116 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: 10, replica: 1 ===================================== Write number: 388 Temperature: 1.350000 Total energy: -334.001185 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -334.001185 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -334.257781 (E_RNA) where: Base-Base interactions energy: -221.056 where: short stacking energy: -104.611 Base-Backbone interact. energy: 0.427 local terms energy: -113.628498 where: bonds (distance) C4'-P energy: -23.076 bonds (distance) P-C4' energy: -27.734 flat angles C4'-P-C4' energy: -21.742 flat angles P-C4'-P energy: -11.520 tors. eta vs tors. theta energy: -29.557 Dist. restrs. and SS energy: 0.257 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 389 Temperature: 0.900000 Total energy: -475.645648 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -475.645648 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -475.824688 (E_RNA) where: Base-Base interactions energy: -324.158 where: short stacking energy: -145.863 Base-Backbone interact. energy: -0.319 local terms energy: -151.347288 where: bonds (distance) C4'-P energy: -28.275 bonds (distance) P-C4' energy: -27.892 flat angles C4'-P-C4' energy: -34.823 flat angles P-C4'-P energy: -19.868 tors. eta vs tors. theta energy: -40.490 Dist. restrs. and SS energy: 0.179 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 389 Temperature: 0.950000 Total energy: -478.876733 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -478.876733 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.145177 (E_RNA) where: Base-Base interactions energy: -327.226 where: short stacking energy: -148.946 Base-Backbone interact. energy: -0.103 local terms energy: -151.816097 where: bonds (distance) C4'-P energy: -29.502 bonds (distance) P-C4' energy: -26.748 flat angles C4'-P-C4' energy: -31.310 flat angles P-C4'-P energy: -19.954 tors. eta vs tors. theta energy: -44.302 Dist. restrs. and SS energy: 0.268 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 389 Temperature: 1.000000 Total energy: -466.773275 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -466.773275 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -467.007621 (E_RNA) where: Base-Base interactions energy: -316.310 where: short stacking energy: -140.941 Base-Backbone interact. energy: -0.373 local terms energy: -150.325016 where: bonds (distance) C4'-P energy: -27.690 bonds (distance) P-C4' energy: -26.760 flat angles C4'-P-C4' energy: -30.423 flat angles P-C4'-P energy: -21.381 tors. eta vs tors. theta energy: -44.071 Dist. restrs. and SS energy: 0.234 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 389 Temperature: 1.050000 Total energy: -438.995450 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -438.995450 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -439.091379 (E_RNA) where: Base-Base interactions energy: -300.056 where: short stacking energy: -145.496 Base-Backbone interact. energy: -0.002 local terms energy: -139.033182 where: bonds (distance) C4'-P energy: -28.907 bonds (distance) P-C4' energy: -20.779 flat angles C4'-P-C4' energy: -26.336 flat angles P-C4'-P energy: -18.112 tors. eta vs tors. theta energy: -44.899 Dist. restrs. and SS energy: 0.096 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 389 Temperature: 1.100000 Total energy: -409.645383 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -409.645383 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -409.855415 (E_RNA) where: Base-Base interactions energy: -285.253 where: short stacking energy: -109.458 Base-Backbone interact. energy: -0.306 local terms energy: -124.296147 where: bonds (distance) C4'-P energy: -14.160 bonds (distance) P-C4' energy: -27.497 flat angles C4'-P-C4' energy: -28.828 flat angles P-C4'-P energy: -21.334 tors. eta vs tors. theta energy: -32.478 Dist. restrs. and SS energy: 0.210 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 389 Temperature: 1.150000 Total energy: -408.079217 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -408.079217 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -408.294791 (E_RNA) where: Base-Base interactions energy: -283.679 where: short stacking energy: -120.344 Base-Backbone interact. energy: 1.263 local terms energy: -125.878952 where: bonds (distance) C4'-P energy: -12.326 bonds (distance) P-C4' energy: -29.436 flat angles C4'-P-C4' energy: -27.411 flat angles P-C4'-P energy: -21.057 tors. eta vs tors. theta energy: -35.648 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: 6 ===================================== Write number: 389 Temperature: 1.200000 Total energy: -400.670306 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -400.670306 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -400.675766 (E_RNA) where: Base-Base interactions energy: -281.009 where: short stacking energy: -137.199 Base-Backbone interact. energy: -0.016 local terms energy: -119.651139 where: bonds (distance) C4'-P energy: -20.380 bonds (distance) P-C4' energy: -16.677 flat angles C4'-P-C4' energy: -28.234 flat angles P-C4'-P energy: -15.526 tors. eta vs tors. theta energy: -38.835 Dist. restrs. and SS energy: 0.005 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 389 Temperature: 1.250000 Total energy: -370.361039 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -370.361039 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -370.475362 (E_RNA) where: Base-Base interactions energy: -238.804 where: short stacking energy: -112.403 Base-Backbone interact. energy: -0.193 local terms energy: -131.477551 where: bonds (distance) C4'-P energy: -22.255 bonds (distance) P-C4' energy: -25.271 flat angles C4'-P-C4' energy: -32.787 flat angles P-C4'-P energy: -19.830 tors. eta vs tors. theta energy: -31.335 Dist. restrs. and SS energy: 0.114 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 389 Temperature: 1.300000 Total energy: -358.978825 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -358.978825 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -359.431959 (E_RNA) where: Base-Base interactions energy: -241.729 where: short stacking energy: -110.956 Base-Backbone interact. energy: 3.525 local terms energy: -121.227383 where: bonds (distance) C4'-P energy: -24.114 bonds (distance) P-C4' energy: -23.506 flat angles C4'-P-C4' energy: -25.401 flat angles P-C4'-P energy: -11.163 tors. eta vs tors. theta energy: -37.044 Dist. restrs. and SS energy: 0.453 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 389 Temperature: 1.350000 Total energy: -349.370123 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -349.370123 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -349.969121 (E_RNA) where: Base-Base interactions energy: -248.828 where: short stacking energy: -113.723 Base-Backbone interact. energy: -0.704 local terms energy: -100.437812 where: bonds (distance) C4'-P energy: -16.710 bonds (distance) P-C4' energy: -16.164 flat angles C4'-P-C4' energy: -24.533 flat angles P-C4'-P energy: -12.224 tors. eta vs tors. theta energy: -30.807 Dist. restrs. and SS energy: 0.599 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 390 Temperature: 0.900000 Total energy: -478.791990 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -478.791990 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.108900 (E_RNA) where: Base-Base interactions energy: -322.214 where: short stacking energy: -142.963 Base-Backbone interact. energy: -0.469 local terms energy: -156.425989 where: bonds (distance) C4'-P energy: -30.004 bonds (distance) P-C4' energy: -26.240 flat angles C4'-P-C4' energy: -34.151 flat angles P-C4'-P energy: -24.068 tors. eta vs tors. theta energy: -41.963 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: 8 ===================================== Write number: 390 Temperature: 0.950000 Total energy: -470.593532 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -470.593532 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -471.083468 (E_RNA) where: Base-Base interactions energy: -323.254 where: short stacking energy: -142.170 Base-Backbone interact. energy: -0.312 local terms energy: -147.516872 where: bonds (distance) C4'-P energy: -24.862 bonds (distance) P-C4' energy: -25.321 flat angles C4'-P-C4' energy: -33.729 flat angles P-C4'-P energy: -20.057 tors. eta vs tors. theta energy: -43.547 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: 9 ===================================== Write number: 390 Temperature: 1.000000 Total energy: -451.834557 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -451.834557 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -451.842101 (E_RNA) where: Base-Base interactions energy: -303.986 where: short stacking energy: -133.027 Base-Backbone interact. energy: -0.286 local terms energy: -147.570186 where: bonds (distance) C4'-P energy: -29.048 bonds (distance) P-C4' energy: -23.844 flat angles C4'-P-C4' energy: -32.066 flat angles P-C4'-P energy: -19.170 tors. eta vs tors. theta energy: -43.442 Dist. restrs. and SS energy: 0.008 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 390 Temperature: 1.050000 Total energy: -450.266454 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -450.266454 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -450.398721 (E_RNA) where: Base-Base interactions energy: -310.475 where: short stacking energy: -131.963 Base-Backbone interact. energy: -0.043 local terms energy: -139.880679 where: bonds (distance) C4'-P energy: -20.556 bonds (distance) P-C4' energy: -25.566 flat angles C4'-P-C4' energy: -30.539 flat angles P-C4'-P energy: -21.301 tors. eta vs tors. theta energy: -41.918 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: 10 ===================================== Write number: 390 Temperature: 1.100000 Total energy: -418.230338 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -418.230338 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -418.490126 (E_RNA) where: Base-Base interactions energy: -283.398 where: short stacking energy: -117.653 Base-Backbone interact. energy: -0.184 local terms energy: -134.908336 where: bonds (distance) C4'-P energy: -17.961 bonds (distance) P-C4' energy: -28.104 flat angles C4'-P-C4' energy: -30.480 flat angles P-C4'-P energy: -22.424 tors. eta vs tors. theta energy: -35.939 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: 5 ===================================== Write number: 390 Temperature: 1.150000 Total energy: -396.817843 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -396.817843 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -397.559728 (E_RNA) where: Base-Base interactions energy: -272.875 where: short stacking energy: -116.489 Base-Backbone interact. energy: -0.973 local terms energy: -123.711728 where: bonds (distance) C4'-P energy: -18.525 bonds (distance) P-C4' energy: -30.175 flat angles C4'-P-C4' energy: -18.824 flat angles P-C4'-P energy: -22.754 tors. eta vs tors. theta energy: -33.433 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: 7, replica: 6 ===================================== Write number: 390 Temperature: 1.200000 Total energy: -380.478252 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -380.478252 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -380.859416 (E_RNA) where: Base-Base interactions energy: -263.422 where: short stacking energy: -113.766 Base-Backbone interact. energy: -0.280 local terms energy: -117.157403 where: bonds (distance) C4'-P energy: -20.717 bonds (distance) P-C4' energy: -25.300 flat angles C4'-P-C4' energy: -25.989 flat angles P-C4'-P energy: -12.430 tors. eta vs tors. theta energy: -32.721 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: 8, replica: 3 ===================================== Write number: 390 Temperature: 1.250000 Total energy: -360.567288 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -360.567288 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -360.784594 (E_RNA) where: Base-Base interactions energy: -238.079 where: short stacking energy: -105.054 Base-Backbone interact. energy: -0.406 local terms energy: -122.299561 where: bonds (distance) C4'-P energy: -21.133 bonds (distance) P-C4' energy: -27.225 flat angles C4'-P-C4' energy: -26.929 flat angles P-C4'-P energy: -18.444 tors. eta vs tors. theta energy: -28.569 Dist. restrs. and SS energy: 0.217 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 390 Temperature: 1.300000 Total energy: -374.588912 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -374.588912 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -374.787084 (E_RNA) where: Base-Base interactions energy: -260.823 where: short stacking energy: -104.040 Base-Backbone interact. energy: -0.755 local terms energy: -113.209477 where: bonds (distance) C4'-P energy: -22.227 bonds (distance) P-C4' energy: -23.906 flat angles C4'-P-C4' energy: -22.546 flat angles P-C4'-P energy: -18.471 tors. eta vs tors. theta energy: -26.059 Dist. restrs. and SS energy: 0.198 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 390 Temperature: 1.350000 Total energy: -346.548930 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -346.548930 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -346.743302 (E_RNA) where: Base-Base interactions energy: -232.604 where: short stacking energy: -100.881 Base-Backbone interact. energy: -0.441 local terms energy: -113.697899 where: bonds (distance) C4'-P energy: -21.663 bonds (distance) P-C4' energy: -21.952 flat angles C4'-P-C4' energy: -22.701 flat angles P-C4'-P energy: -14.488 tors. eta vs tors. theta energy: -32.893 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: 391 Temperature: 0.900000 Total energy: -480.454029 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.454029 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.528849 (E_RNA) where: Base-Base interactions energy: -333.146 where: short stacking energy: -137.864 Base-Backbone interact. energy: -0.108 local terms energy: -147.274513 where: bonds (distance) C4'-P energy: -28.438 bonds (distance) P-C4' energy: -27.024 flat angles C4'-P-C4' energy: -27.972 flat angles P-C4'-P energy: -23.999 tors. eta vs tors. theta energy: -39.840 Dist. restrs. and SS energy: 0.075 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 391 Temperature: 0.950000 Total energy: -463.316958 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -463.316958 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -463.491243 (E_RNA) where: Base-Base interactions energy: -314.243 where: short stacking energy: -148.405 Base-Backbone interact. energy: -0.053 local terms energy: -149.196025 where: bonds (distance) C4'-P energy: -29.524 bonds (distance) P-C4' energy: -21.456 flat angles C4'-P-C4' energy: -31.687 flat angles P-C4'-P energy: -24.194 tors. eta vs tors. theta energy: -42.336 Dist. restrs. and SS energy: 0.174 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 391 Temperature: 1.000000 Total energy: -458.514091 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -458.514091 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -458.683562 (E_RNA) where: Base-Base interactions energy: -319.757 where: short stacking energy: -139.690 Base-Backbone interact. energy: 0.174 local terms energy: -139.100356 where: bonds (distance) C4'-P energy: -20.811 bonds (distance) P-C4' energy: -29.981 flat angles C4'-P-C4' energy: -31.182 flat angles P-C4'-P energy: -17.072 tors. eta vs tors. theta energy: -40.054 Dist. restrs. and SS energy: 0.169 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 391 Temperature: 1.050000 Total energy: -445.794479 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -445.794479 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -445.900061 (E_RNA) where: Base-Base interactions energy: -313.347 where: short stacking energy: -134.238 Base-Backbone interact. energy: -0.153 local terms energy: -132.399998 where: bonds (distance) C4'-P energy: -25.948 bonds (distance) P-C4' energy: -21.614 flat angles C4'-P-C4' energy: -28.865 flat angles P-C4'-P energy: -19.925 tors. eta vs tors. theta energy: -36.048 Dist. restrs. and SS energy: 0.106 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 391 Temperature: 1.100000 Total energy: -411.311214 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -411.311214 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -411.535120 (E_RNA) where: Base-Base interactions energy: -267.293 where: short stacking energy: -129.238 Base-Backbone interact. energy: -0.508 local terms energy: -143.734005 where: bonds (distance) C4'-P energy: -30.609 bonds (distance) P-C4' energy: -28.503 flat angles C4'-P-C4' energy: -25.635 flat angles P-C4'-P energy: -22.248 tors. eta vs tors. theta energy: -36.740 Dist. restrs. and SS energy: 0.224 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 391 Temperature: 1.150000 Total energy: -423.071253 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -423.071253 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -423.866377 (E_RNA) where: Base-Base interactions energy: -299.773 where: short stacking energy: -126.476 Base-Backbone interact. energy: -1.286 local terms energy: -122.806846 where: bonds (distance) C4'-P energy: -27.922 bonds (distance) P-C4' energy: -24.505 flat angles C4'-P-C4' energy: -22.451 flat angles P-C4'-P energy: -11.478 tors. eta vs tors. theta energy: -36.451 Dist. restrs. and SS energy: 0.795 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 391 Temperature: 1.200000 Total energy: -381.795016 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -381.795016 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -382.164496 (E_RNA) where: Base-Base interactions energy: -261.929 where: short stacking energy: -136.044 Base-Backbone interact. energy: -0.023 local terms energy: -120.212553 where: bonds (distance) C4'-P energy: -23.000 bonds (distance) P-C4' energy: -20.640 flat angles C4'-P-C4' energy: -26.363 flat angles P-C4'-P energy: -11.603 tors. eta vs tors. theta energy: -38.606 Dist. restrs. and SS energy: 0.369 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 391 Temperature: 1.250000 Total energy: -413.776330 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -413.776330 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -414.584215 (E_RNA) where: Base-Base interactions energy: -281.270 where: short stacking energy: -124.020 Base-Backbone interact. energy: -0.565 local terms energy: -132.749800 where: bonds (distance) C4'-P energy: -21.904 bonds (distance) P-C4' energy: -26.792 flat angles C4'-P-C4' energy: -26.030 flat angles P-C4'-P energy: -18.768 tors. eta vs tors. theta energy: -39.256 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: 9, replica: 1 ===================================== Write number: 391 Temperature: 1.300000 Total energy: -340.611494 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -340.611494 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -342.029412 (E_RNA) where: Base-Base interactions energy: -234.319 where: short stacking energy: -104.003 Base-Backbone interact. energy: 0.014 local terms energy: -107.724337 where: bonds (distance) C4'-P energy: -14.793 bonds (distance) P-C4' energy: -22.461 flat angles C4'-P-C4' energy: -25.023 flat angles P-C4'-P energy: -19.310 tors. eta vs tors. theta energy: -26.137 Dist. restrs. and SS energy: 1.418 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 391 Temperature: 1.350000 Total energy: -359.856390 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -359.856390 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -359.917925 (E_RNA) where: Base-Base interactions energy: -240.760 where: short stacking energy: -121.015 Base-Backbone interact. energy: -0.286 local terms energy: -118.872495 where: bonds (distance) C4'-P energy: -26.324 bonds (distance) P-C4' energy: -18.567 flat angles C4'-P-C4' energy: -21.747 flat angles P-C4'-P energy: -14.462 tors. eta vs tors. theta energy: -37.773 Dist. restrs. and SS energy: 0.062 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 392 Temperature: 0.900000 Total energy: -484.249091 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.249091 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.380918 (E_RNA) where: Base-Base interactions energy: -337.452 where: short stacking energy: -148.629 Base-Backbone interact. energy: -0.149 local terms energy: -146.779686 where: bonds (distance) C4'-P energy: -27.002 bonds (distance) P-C4' energy: -24.691 flat angles C4'-P-C4' energy: -29.229 flat angles P-C4'-P energy: -24.291 tors. eta vs tors. theta energy: -41.567 Dist. restrs. and SS energy: 0.132 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 392 Temperature: 0.950000 Total energy: -467.083188 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -467.083188 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -467.325257 (E_RNA) where: Base-Base interactions energy: -311.252 where: short stacking energy: -148.327 Base-Backbone interact. energy: -0.477 local terms energy: -155.595624 where: bonds (distance) C4'-P energy: -26.687 bonds (distance) P-C4' energy: -29.761 flat angles C4'-P-C4' energy: -32.509 flat angles P-C4'-P energy: -22.432 tors. eta vs tors. theta energy: -44.207 Dist. restrs. and SS energy: 0.242 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 392 Temperature: 1.000000 Total energy: -467.235738 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -467.235738 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -467.777574 (E_RNA) where: Base-Base interactions energy: -324.675 where: short stacking energy: -144.471 Base-Backbone interact. energy: -0.006 local terms energy: -143.096896 where: bonds (distance) C4'-P energy: -26.864 bonds (distance) P-C4' energy: -23.432 flat angles C4'-P-C4' energy: -32.718 flat angles P-C4'-P energy: -19.843 tors. eta vs tors. theta energy: -40.240 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: 4, replica: 2 ===================================== Write number: 392 Temperature: 1.050000 Total energy: -446.726331 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -446.726331 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -448.799901 (E_RNA) where: Base-Base interactions energy: -299.286 where: short stacking energy: -141.188 Base-Backbone interact. energy: -0.080 local terms energy: -149.433312 where: bonds (distance) C4'-P energy: -24.995 bonds (distance) P-C4' energy: -29.043 flat angles C4'-P-C4' energy: -27.084 flat angles P-C4'-P energy: -22.100 tors. eta vs tors. theta energy: -46.211 Dist. restrs. and SS energy: 2.074 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 392 Temperature: 1.100000 Total energy: -442.405446 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -442.405446 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -442.510184 (E_RNA) where: Base-Base interactions energy: -315.941 where: short stacking energy: -131.867 Base-Backbone interact. energy: -0.841 local terms energy: -125.727468 where: bonds (distance) C4'-P energy: -27.129 bonds (distance) P-C4' energy: -20.651 flat angles C4'-P-C4' energy: -24.531 flat angles P-C4'-P energy: -18.988 tors. eta vs tors. theta energy: -34.428 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: 10 ===================================== Write number: 392 Temperature: 1.150000 Total energy: -420.431906 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -420.431906 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -420.506778 (E_RNA) where: Base-Base interactions energy: -296.187 where: short stacking energy: -130.094 Base-Backbone interact. energy: -0.270 local terms energy: -124.049597 where: bonds (distance) C4'-P energy: -19.157 bonds (distance) P-C4' energy: -27.105 flat angles C4'-P-C4' energy: -26.255 flat angles P-C4'-P energy: -12.392 tors. eta vs tors. theta energy: -39.141 Dist. restrs. and SS energy: 0.075 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 392 Temperature: 1.200000 Total energy: -428.058807 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -428.058807 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -428.202016 (E_RNA) where: Base-Base interactions energy: -293.276 where: short stacking energy: -133.108 Base-Backbone interact. energy: -0.009 local terms energy: -134.917759 where: bonds (distance) C4'-P energy: -26.512 bonds (distance) P-C4' energy: -20.724 flat angles C4'-P-C4' energy: -28.400 flat angles P-C4'-P energy: -18.374 tors. eta vs tors. theta energy: -40.908 Dist. restrs. and SS energy: 0.143 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 392 Temperature: 1.250000 Total energy: -374.123402 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -374.123402 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -374.305179 (E_RNA) where: Base-Base interactions energy: -247.784 where: short stacking energy: -121.991 Base-Backbone interact. energy: 0.188 local terms energy: -126.708980 where: bonds (distance) C4'-P energy: -20.363 bonds (distance) P-C4' energy: -19.171 flat angles C4'-P-C4' energy: -29.249 flat angles P-C4'-P energy: -22.500 tors. eta vs tors. theta energy: -35.425 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: 7 ===================================== Write number: 392 Temperature: 1.300000 Total energy: -369.696984 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -369.696984 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -370.246620 (E_RNA) where: Base-Base interactions energy: -244.627 where: short stacking energy: -114.769 Base-Backbone interact. energy: -0.104 local terms energy: -125.516049 where: bonds (distance) C4'-P energy: -26.395 bonds (distance) P-C4' energy: -22.324 flat angles C4'-P-C4' energy: -26.234 flat angles P-C4'-P energy: -17.627 tors. eta vs tors. theta energy: -32.937 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: 1 ===================================== Write number: 392 Temperature: 1.350000 Total energy: -342.574001 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -342.574001 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -343.760129 (E_RNA) where: Base-Base interactions energy: -235.884 where: short stacking energy: -122.289 Base-Backbone interact. energy: -0.253 local terms energy: -107.622919 where: bonds (distance) C4'-P energy: -26.242 bonds (distance) P-C4' energy: -19.161 flat angles C4'-P-C4' energy: -20.086 flat angles P-C4'-P energy: -11.094 tors. eta vs tors. theta energy: -31.041 Dist. restrs. and SS energy: 1.186 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 393 Temperature: 0.900000 Total energy: -478.586834 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -478.586834 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.885325 (E_RNA) where: Base-Base interactions energy: -324.157 where: short stacking energy: -142.147 Base-Backbone interact. energy: -0.063 local terms energy: -154.665364 where: bonds (distance) C4'-P energy: -27.977 bonds (distance) P-C4' energy: -29.334 flat angles C4'-P-C4' energy: -36.214 flat angles P-C4'-P energy: -19.834 tors. eta vs tors. theta energy: -41.306 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: 2, replica: 8 ===================================== Write number: 393 Temperature: 0.950000 Total energy: -452.999911 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -452.999911 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -453.313608 (E_RNA) where: Base-Base interactions energy: -314.357 where: short stacking energy: -136.264 Base-Backbone interact. energy: 0.826 local terms energy: -139.782139 where: bonds (distance) C4'-P energy: -24.034 bonds (distance) P-C4' energy: -25.114 flat angles C4'-P-C4' energy: -28.822 flat angles P-C4'-P energy: -20.831 tors. eta vs tors. theta energy: -40.981 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: 3, replica: 9 ===================================== Write number: 393 Temperature: 1.000000 Total energy: -469.388802 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -469.388802 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -469.533667 (E_RNA) where: Base-Base interactions energy: -316.466 where: short stacking energy: -153.278 Base-Backbone interact. energy: -0.012 local terms energy: -153.055730 where: bonds (distance) C4'-P energy: -26.172 bonds (distance) P-C4' energy: -24.461 flat angles C4'-P-C4' energy: -33.038 flat angles P-C4'-P energy: -23.155 tors. eta vs tors. theta energy: -46.231 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: 5 ===================================== Write number: 393 Temperature: 1.050000 Total energy: -433.749667 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -433.749667 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -433.829384 (E_RNA) where: Base-Base interactions energy: -295.319 where: short stacking energy: -125.255 Base-Backbone interact. energy: -0.622 local terms energy: -137.888213 where: bonds (distance) C4'-P energy: -22.320 bonds (distance) P-C4' energy: -30.814 flat angles C4'-P-C4' energy: -25.192 flat angles P-C4'-P energy: -20.243 tors. eta vs tors. theta energy: -39.319 Dist. restrs. and SS energy: 0.080 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 393 Temperature: 1.100000 Total energy: -438.368222 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -438.368222 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -439.874643 (E_RNA) where: Base-Base interactions energy: -300.135 where: short stacking energy: -137.738 Base-Backbone interact. energy: -0.027 local terms energy: -139.712652 where: bonds (distance) C4'-P energy: -20.490 bonds (distance) P-C4' energy: -28.170 flat angles C4'-P-C4' energy: -31.769 flat angles P-C4'-P energy: -15.407 tors. eta vs tors. theta energy: -43.877 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: 6, replica: 10 ===================================== Write number: 393 Temperature: 1.150000 Total energy: -427.534760 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -427.534760 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -428.930699 (E_RNA) where: Base-Base interactions energy: -293.318 where: short stacking energy: -133.313 Base-Backbone interact. energy: -0.031 local terms energy: -135.581913 where: bonds (distance) C4'-P energy: -23.244 bonds (distance) P-C4' energy: -26.819 flat angles C4'-P-C4' energy: -26.950 flat angles P-C4'-P energy: -14.784 tors. eta vs tors. theta energy: -43.785 Dist. restrs. and SS energy: 1.396 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 393 Temperature: 1.200000 Total energy: -398.906480 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -398.906480 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -399.346734 (E_RNA) where: Base-Base interactions energy: -271.074 where: short stacking energy: -128.135 Base-Backbone interact. energy: -0.213 local terms energy: -128.060225 where: bonds (distance) C4'-P energy: -22.846 bonds (distance) P-C4' energy: -24.629 flat angles C4'-P-C4' energy: -29.108 flat angles P-C4'-P energy: -16.126 tors. eta vs tors. theta energy: -35.351 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: 6 ===================================== Write number: 393 Temperature: 1.250000 Total energy: -362.571887 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -362.571887 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -362.718249 (E_RNA) where: Base-Base interactions energy: -243.226 where: short stacking energy: -112.173 Base-Backbone interact. energy: -0.632 local terms energy: -118.860613 where: bonds (distance) C4'-P energy: -16.193 bonds (distance) P-C4' energy: -27.952 flat angles C4'-P-C4' energy: -24.434 flat angles P-C4'-P energy: -18.802 tors. eta vs tors. theta energy: -31.479 Dist. restrs. and SS energy: 0.146 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 393 Temperature: 1.300000 Total energy: -346.248927 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -346.248927 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -346.438616 (E_RNA) where: Base-Base interactions energy: -226.666 where: short stacking energy: -100.775 Base-Backbone interact. energy: -0.057 local terms energy: -119.716325 where: bonds (distance) C4'-P energy: -28.287 bonds (distance) P-C4' energy: -23.851 flat angles C4'-P-C4' energy: -24.360 flat angles P-C4'-P energy: -12.997 tors. eta vs tors. theta energy: -30.222 Dist. restrs. and SS energy: 0.190 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 393 Temperature: 1.350000 Total energy: -357.527794 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -357.527794 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -357.759388 (E_RNA) where: Base-Base interactions energy: -243.184 where: short stacking energy: -123.537 Base-Backbone interact. energy: 0.096 local terms energy: -114.671532 where: bonds (distance) C4'-P energy: -25.081 bonds (distance) P-C4' energy: -13.987 flat angles C4'-P-C4' energy: -24.617 flat angles P-C4'-P energy: -11.450 tors. eta vs tors. theta energy: -39.537 Dist. restrs. and SS energy: 0.232 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 394 Temperature: 0.900000 Total energy: -475.914705 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -475.914705 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -476.191634 (E_RNA) where: Base-Base interactions energy: -329.266 where: short stacking energy: -144.006 Base-Backbone interact. energy: -0.748 local terms energy: -146.177509 where: bonds (distance) C4'-P energy: -25.177 bonds (distance) P-C4' energy: -28.904 flat angles C4'-P-C4' energy: -33.048 flat angles P-C4'-P energy: -19.417 tors. eta vs tors. theta energy: -39.631 Dist. restrs. and SS energy: 0.277 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 394 Temperature: 0.950000 Total energy: -460.825550 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -460.825550 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -460.935407 (E_RNA) where: Base-Base interactions energy: -309.158 where: short stacking energy: -154.184 Base-Backbone interact. energy: 2.199 local terms energy: -153.976152 where: bonds (distance) C4'-P energy: -31.101 bonds (distance) P-C4' energy: -21.219 flat angles C4'-P-C4' energy: -33.426 flat angles P-C4'-P energy: -21.245 tors. eta vs tors. theta energy: -46.985 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: 5 ===================================== Write number: 394 Temperature: 1.000000 Total energy: -449.592583 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -449.592583 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -449.868019 (E_RNA) where: Base-Base interactions energy: -306.973 where: short stacking energy: -133.699 Base-Backbone interact. energy: -0.804 local terms energy: -142.090860 where: bonds (distance) C4'-P energy: -24.792 bonds (distance) P-C4' energy: -28.006 flat angles C4'-P-C4' energy: -33.403 flat angles P-C4'-P energy: -18.491 tors. eta vs tors. theta energy: -37.398 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: 9 ===================================== Write number: 394 Temperature: 1.050000 Total energy: -451.972685 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -451.972685 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -452.610912 (E_RNA) where: Base-Base interactions energy: -299.165 where: short stacking energy: -137.516 Base-Backbone interact. energy: -0.004 local terms energy: -153.442583 where: bonds (distance) C4'-P energy: -25.710 bonds (distance) P-C4' energy: -29.680 flat angles C4'-P-C4' energy: -31.505 flat angles P-C4'-P energy: -23.526 tors. eta vs tors. theta energy: -43.021 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: 5, replica: 10 ===================================== Write number: 394 Temperature: 1.100000 Total energy: -444.898977 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -444.898977 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -447.916081 (E_RNA) where: Base-Base interactions energy: -306.409 where: short stacking energy: -137.532 Base-Backbone interact. energy: 0.859 local terms energy: -142.366541 where: bonds (distance) C4'-P energy: -23.588 bonds (distance) P-C4' energy: -26.133 flat angles C4'-P-C4' energy: -27.560 flat angles P-C4'-P energy: -20.433 tors. eta vs tors. theta energy: -44.653 Dist. restrs. and SS energy: 3.017 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 394 Temperature: 1.150000 Total energy: -428.035277 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -428.035277 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -428.121842 (E_RNA) where: Base-Base interactions energy: -284.947 where: short stacking energy: -127.712 Base-Backbone interact. energy: -0.287 local terms energy: -142.888450 where: bonds (distance) C4'-P energy: -21.662 bonds (distance) P-C4' energy: -23.074 flat angles C4'-P-C4' energy: -30.134 flat angles P-C4'-P energy: -21.038 tors. eta vs tors. theta energy: -46.982 Dist. restrs. and SS energy: 0.087 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 394 Temperature: 1.200000 Total energy: -375.535159 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -375.535159 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -375.700198 (E_RNA) where: Base-Base interactions energy: -257.315 where: short stacking energy: -127.693 Base-Backbone interact. energy: -0.640 local terms energy: -117.744569 where: bonds (distance) C4'-P energy: -20.182 bonds (distance) P-C4' energy: -20.678 flat angles C4'-P-C4' energy: -25.649 flat angles P-C4'-P energy: -18.085 tors. eta vs tors. theta energy: -33.150 Dist. restrs. and SS energy: 0.165 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 394 Temperature: 1.250000 Total energy: -380.367061 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -380.367061 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -380.563640 (E_RNA) where: Base-Base interactions energy: -255.465 where: short stacking energy: -103.731 Base-Backbone interact. energy: -0.721 local terms energy: -124.377168 where: bonds (distance) C4'-P energy: -20.646 bonds (distance) P-C4' energy: -30.363 flat angles C4'-P-C4' energy: -23.861 flat angles P-C4'-P energy: -16.954 tors. eta vs tors. theta energy: -32.553 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: 1 ===================================== Write number: 394 Temperature: 1.300000 Total energy: -360.674884 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -360.674884 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -360.856275 (E_RNA) where: Base-Base interactions energy: -240.764 where: short stacking energy: -100.802 Base-Backbone interact. energy: -0.479 local terms energy: -119.613007 where: bonds (distance) C4'-P energy: -22.719 bonds (distance) P-C4' energy: -24.973 flat angles C4'-P-C4' energy: -24.002 flat angles P-C4'-P energy: -16.631 tors. eta vs tors. theta energy: -31.289 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: 7 ===================================== Write number: 394 Temperature: 1.350000 Total energy: -333.139016 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -333.139016 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -333.305881 (E_RNA) where: Base-Base interactions energy: -235.213 where: short stacking energy: -107.049 Base-Backbone interact. energy: -0.262 local terms energy: -97.831155 where: bonds (distance) C4'-P energy: -15.651 bonds (distance) P-C4' energy: -24.665 flat angles C4'-P-C4' energy: -23.559 flat angles P-C4'-P energy: -7.437 tors. eta vs tors. theta energy: -26.520 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: 1, replica: 4 ===================================== Write number: 395 Temperature: 0.900000 Total energy: -480.899019 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.899019 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.082521 (E_RNA) where: Base-Base interactions energy: -327.290 where: short stacking energy: -143.587 Base-Backbone interact. energy: -0.366 local terms energy: -153.426151 where: bonds (distance) C4'-P energy: -28.387 bonds (distance) P-C4' energy: -31.993 flat angles C4'-P-C4' energy: -31.766 flat angles P-C4'-P energy: -19.314 tors. eta vs tors. theta energy: -41.967 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: 395 Temperature: 0.950000 Total energy: -462.045369 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -462.045369 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -462.148745 (E_RNA) where: Base-Base interactions energy: -310.752 where: short stacking energy: -141.303 Base-Backbone interact. energy: -0.633 local terms energy: -150.763111 where: bonds (distance) C4'-P energy: -24.101 bonds (distance) P-C4' energy: -28.965 flat angles C4'-P-C4' energy: -27.921 flat angles P-C4'-P energy: -24.389 tors. eta vs tors. theta energy: -45.387 Dist. restrs. and SS energy: 0.103 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 395 Temperature: 1.000000 Total energy: -457.333844 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -457.333844 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -459.202474 (E_RNA) where: Base-Base interactions energy: -320.667 where: short stacking energy: -142.636 Base-Backbone interact. energy: 0.319 local terms energy: -138.854502 where: bonds (distance) C4'-P energy: -19.837 bonds (distance) P-C4' energy: -28.303 flat angles C4'-P-C4' energy: -29.058 flat angles P-C4'-P energy: -15.719 tors. eta vs tors. theta energy: -45.937 Dist. restrs. and SS energy: 1.869 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 395 Temperature: 1.050000 Total energy: -449.473268 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -449.473268 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -449.549161 (E_RNA) where: Base-Base interactions energy: -302.541 where: short stacking energy: -142.408 Base-Backbone interact. energy: -0.015 local terms energy: -146.993410 where: bonds (distance) C4'-P energy: -24.456 bonds (distance) P-C4' energy: -27.092 flat angles C4'-P-C4' energy: -30.333 flat angles P-C4'-P energy: -20.745 tors. eta vs tors. theta energy: -44.367 Dist. restrs. and SS energy: 0.076 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 395 Temperature: 1.100000 Total energy: -449.322919 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -449.322919 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -450.260218 (E_RNA) where: Base-Base interactions energy: -318.902 where: short stacking energy: -145.315 Base-Backbone interact. energy: -0.709 local terms energy: -130.649214 where: bonds (distance) C4'-P energy: -20.362 bonds (distance) P-C4' energy: -17.352 flat angles C4'-P-C4' energy: -30.188 flat angles P-C4'-P energy: -17.773 tors. eta vs tors. theta energy: -44.974 Dist. restrs. and SS energy: 0.937 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 395 Temperature: 1.150000 Total energy: -421.802732 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -421.802732 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -421.960093 (E_RNA) where: Base-Base interactions energy: -285.383 where: short stacking energy: -141.752 Base-Backbone interact. energy: -0.526 local terms energy: -136.051661 where: bonds (distance) C4'-P energy: -20.935 bonds (distance) P-C4' energy: -26.001 flat angles C4'-P-C4' energy: -28.397 flat angles P-C4'-P energy: -18.888 tors. eta vs tors. theta energy: -41.830 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: 6 ===================================== Write number: 395 Temperature: 1.200000 Total energy: -381.580831 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -381.580831 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -381.872057 (E_RNA) where: Base-Base interactions energy: -257.715 where: short stacking energy: -106.658 Base-Backbone interact. energy: -0.666 local terms energy: -123.491758 where: bonds (distance) C4'-P energy: -28.353 bonds (distance) P-C4' energy: -23.857 flat angles C4'-P-C4' energy: -28.512 flat angles P-C4'-P energy: -11.035 tors. eta vs tors. theta energy: -31.735 Dist. restrs. and SS energy: 0.291 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 395 Temperature: 1.250000 Total energy: -360.429325 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -360.429325 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -363.878179 (E_RNA) where: Base-Base interactions energy: -237.219 where: short stacking energy: -117.682 Base-Backbone interact. energy: -0.061 local terms energy: -126.597752 where: bonds (distance) C4'-P energy: -28.720 bonds (distance) P-C4' energy: -30.495 flat angles C4'-P-C4' energy: -23.921 flat angles P-C4'-P energy: -12.503 tors. eta vs tors. theta energy: -30.958 Dist. restrs. and SS energy: 3.449 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 395 Temperature: 1.300000 Total energy: -358.101811 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -358.101811 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -358.356445 (E_RNA) where: Base-Base interactions energy: -229.988 where: short stacking energy: -110.937 Base-Backbone interact. energy: -0.007 local terms energy: -128.361687 where: bonds (distance) C4'-P energy: -18.016 bonds (distance) P-C4' energy: -27.714 flat angles C4'-P-C4' energy: -31.644 flat angles P-C4'-P energy: -19.355 tors. eta vs tors. theta energy: -31.633 Dist. restrs. and SS energy: 0.255 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 395 Temperature: 1.350000 Total energy: -366.177498 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -366.177498 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -366.388019 (E_RNA) where: Base-Base interactions energy: -242.117 where: short stacking energy: -116.646 Base-Backbone interact. energy: -0.078 local terms energy: -124.193888 where: bonds (distance) C4'-P energy: -25.530 bonds (distance) P-C4' energy: -20.495 flat angles C4'-P-C4' energy: -24.017 flat angles P-C4'-P energy: -16.881 tors. eta vs tors. theta energy: -37.271 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: 396 Temperature: 0.900000 Total energy: -482.581823 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -482.581823 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.843505 (E_RNA) where: Base-Base interactions energy: -334.581 where: short stacking energy: -141.843 Base-Backbone interact. energy: -0.250 local terms energy: -148.011730 where: bonds (distance) C4'-P energy: -27.822 bonds (distance) P-C4' energy: -24.551 flat angles C4'-P-C4' energy: -31.452 flat angles P-C4'-P energy: -23.158 tors. eta vs tors. theta energy: -41.029 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: 5 ===================================== Write number: 396 Temperature: 0.950000 Total energy: -459.212126 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -459.212126 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -459.287325 (E_RNA) where: Base-Base interactions energy: -315.041 where: short stacking energy: -145.853 Base-Backbone interact. energy: -0.415 local terms energy: -143.831342 where: bonds (distance) C4'-P energy: -26.026 bonds (distance) P-C4' energy: -24.106 flat angles C4'-P-C4' energy: -28.228 flat angles P-C4'-P energy: -21.642 tors. eta vs tors. theta energy: -43.830 Dist. restrs. and SS energy: 0.075 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 396 Temperature: 1.000000 Total energy: -448.259502 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -448.259502 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -448.329529 (E_RNA) where: Base-Base interactions energy: -311.135 where: short stacking energy: -137.539 Base-Backbone interact. energy: 2.174 local terms energy: -139.368660 where: bonds (distance) C4'-P energy: -26.540 bonds (distance) P-C4' energy: -23.736 flat angles C4'-P-C4' energy: -27.671 flat angles P-C4'-P energy: -17.280 tors. eta vs tors. theta energy: -44.141 Dist. restrs. and SS energy: 0.070 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 396 Temperature: 1.050000 Total energy: -437.358112 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -437.358112 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -437.760827 (E_RNA) where: Base-Base interactions energy: -294.067 where: short stacking energy: -136.702 Base-Backbone interact. energy: -0.901 local terms energy: -142.792867 where: bonds (distance) C4'-P energy: -26.473 bonds (distance) P-C4' energy: -27.488 flat angles C4'-P-C4' energy: -30.961 flat angles P-C4'-P energy: -14.021 tors. eta vs tors. theta energy: -43.849 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: 2 ===================================== Write number: 396 Temperature: 1.100000 Total energy: -414.581247 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -414.581247 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -414.766439 (E_RNA) where: Base-Base interactions energy: -279.014 where: short stacking energy: -137.144 Base-Backbone interact. energy: -0.424 local terms energy: -135.328637 where: bonds (distance) C4'-P energy: -25.066 bonds (distance) P-C4' energy: -29.171 flat angles C4'-P-C4' energy: -31.135 flat angles P-C4'-P energy: -10.105 tors. eta vs tors. theta energy: -39.851 Dist. restrs. and SS energy: 0.185 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 396 Temperature: 1.150000 Total energy: -428.571228 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -428.571228 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -429.695479 (E_RNA) where: Base-Base interactions energy: -288.142 where: short stacking energy: -127.157 Base-Backbone interact. energy: 0.172 local terms energy: -141.726261 where: bonds (distance) C4'-P energy: -25.488 bonds (distance) P-C4' energy: -24.047 flat angles C4'-P-C4' energy: -25.390 flat angles P-C4'-P energy: -25.070 tors. eta vs tors. theta energy: -41.731 Dist. restrs. and SS energy: 1.124 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 396 Temperature: 1.200000 Total energy: -381.031544 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -381.031544 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -382.837483 (E_RNA) where: Base-Base interactions energy: -267.093 where: short stacking energy: -113.639 Base-Backbone interact. energy: 0.531 local terms energy: -116.275919 where: bonds (distance) C4'-P energy: -16.491 bonds (distance) P-C4' energy: -22.852 flat angles C4'-P-C4' energy: -28.258 flat angles P-C4'-P energy: -18.945 tors. eta vs tors. theta energy: -29.730 Dist. restrs. and SS energy: 1.806 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 396 Temperature: 1.250000 Total energy: -363.869226 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -363.869226 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -363.931245 (E_RNA) where: Base-Base interactions energy: -230.832 where: short stacking energy: -104.450 Base-Backbone interact. energy: 0.099 local terms energy: -133.198188 where: bonds (distance) C4'-P energy: -27.612 bonds (distance) P-C4' energy: -26.608 flat angles C4'-P-C4' energy: -27.340 flat angles P-C4'-P energy: -14.230 tors. eta vs tors. theta energy: -37.408 Dist. restrs. and SS energy: 0.062 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 396 Temperature: 1.300000 Total energy: -351.618643 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -351.618643 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -351.921649 (E_RNA) where: Base-Base interactions energy: -229.927 where: short stacking energy: -106.985 Base-Backbone interact. energy: -1.068 local terms energy: -120.927099 where: bonds (distance) C4'-P energy: -25.613 bonds (distance) P-C4' energy: -19.206 flat angles C4'-P-C4' energy: -26.437 flat angles P-C4'-P energy: -17.434 tors. eta vs tors. theta energy: -32.236 Dist. restrs. and SS energy: 0.303 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 396 Temperature: 1.350000 Total energy: -345.533483 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -345.533483 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -345.927563 (E_RNA) where: Base-Base interactions energy: -224.610 where: short stacking energy: -104.899 Base-Backbone interact. energy: -0.507 local terms energy: -120.810419 where: bonds (distance) C4'-P energy: -22.254 bonds (distance) P-C4' energy: -24.027 flat angles C4'-P-C4' energy: -27.284 flat angles P-C4'-P energy: -14.798 tors. eta vs tors. theta energy: -32.448 Dist. restrs. and SS energy: 0.394 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 397 Temperature: 0.900000 Total energy: -473.344299 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -473.344299 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -473.431869 (E_RNA) where: Base-Base interactions energy: -327.341 where: short stacking energy: -143.650 Base-Backbone interact. energy: -0.899 local terms energy: -145.191784 where: bonds (distance) C4'-P energy: -26.377 bonds (distance) P-C4' energy: -25.206 flat angles C4'-P-C4' energy: -30.158 flat angles P-C4'-P energy: -23.299 tors. eta vs tors. theta energy: -40.152 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: 397 Temperature: 0.950000 Total energy: -467.084653 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -467.084653 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -467.230473 (E_RNA) where: Base-Base interactions energy: -329.749 where: short stacking energy: -137.196 Base-Backbone interact. energy: -0.315 local terms energy: -137.166475 where: bonds (distance) C4'-P energy: -25.440 bonds (distance) P-C4' energy: -27.083 flat angles C4'-P-C4' energy: -27.642 flat angles P-C4'-P energy: -19.528 tors. eta vs tors. theta energy: -37.473 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: 5 ===================================== Write number: 397 Temperature: 1.000000 Total energy: -452.981654 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -452.981654 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -454.299796 (E_RNA) where: Base-Base interactions energy: -309.386 where: short stacking energy: -136.505 Base-Backbone interact. energy: -0.699 local terms energy: -144.214811 where: bonds (distance) C4'-P energy: -27.791 bonds (distance) P-C4' energy: -27.367 flat angles C4'-P-C4' energy: -28.665 flat angles P-C4'-P energy: -15.727 tors. eta vs tors. theta energy: -44.664 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: 4, replica: 8 ===================================== Write number: 397 Temperature: 1.050000 Total energy: -447.413712 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -447.413712 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -447.513617 (E_RNA) where: Base-Base interactions energy: -306.120 where: short stacking energy: -140.881 Base-Backbone interact. energy: -0.017 local terms energy: -141.375892 where: bonds (distance) C4'-P energy: -26.327 bonds (distance) P-C4' energy: -28.794 flat angles C4'-P-C4' energy: -27.281 flat angles P-C4'-P energy: -15.440 tors. eta vs tors. theta energy: -43.533 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: 2 ===================================== Write number: 397 Temperature: 1.100000 Total energy: -425.445960 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -425.445960 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -425.609047 (E_RNA) where: Base-Base interactions energy: -295.919 where: short stacking energy: -129.431 Base-Backbone interact. energy: 0.331 local terms energy: -130.021095 where: bonds (distance) C4'-P energy: -26.545 bonds (distance) P-C4' energy: -25.691 flat angles C4'-P-C4' energy: -26.140 flat angles P-C4'-P energy: -11.549 tors. eta vs tors. theta energy: -40.096 Dist. restrs. and SS energy: 0.163 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 397 Temperature: 1.150000 Total energy: -397.590074 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -397.590074 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -398.212732 (E_RNA) where: Base-Base interactions energy: -273.890 where: short stacking energy: -113.548 Base-Backbone interact. energy: -0.222 local terms energy: -124.100741 where: bonds (distance) C4'-P energy: -24.834 bonds (distance) P-C4' energy: -19.754 flat angles C4'-P-C4' energy: -22.500 flat angles P-C4'-P energy: -21.938 tors. eta vs tors. theta energy: -35.075 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: 7, replica: 10 ===================================== Write number: 397 Temperature: 1.200000 Total energy: -386.610674 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -386.610674 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -386.771438 (E_RNA) where: Base-Base interactions energy: -255.257 where: short stacking energy: -124.978 Base-Backbone interact. energy: -0.883 local terms energy: -130.631985 where: bonds (distance) C4'-P energy: -20.961 bonds (distance) P-C4' energy: -26.799 flat angles C4'-P-C4' energy: -27.806 flat angles P-C4'-P energy: -15.833 tors. eta vs tors. theta energy: -39.233 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: 7 ===================================== Write number: 397 Temperature: 1.250000 Total energy: -373.498516 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -373.498516 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -373.685392 (E_RNA) where: Base-Base interactions energy: -253.762 where: short stacking energy: -123.958 Base-Backbone interact. energy: -1.140 local terms energy: -118.783260 where: bonds (distance) C4'-P energy: -21.698 bonds (distance) P-C4' energy: -19.046 flat angles C4'-P-C4' energy: -30.474 flat angles P-C4'-P energy: -17.603 tors. eta vs tors. theta energy: -29.962 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: 6 ===================================== Write number: 397 Temperature: 1.300000 Total energy: -356.880186 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -356.880186 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -357.002999 (E_RNA) where: Base-Base interactions energy: -248.399 where: short stacking energy: -106.378 Base-Backbone interact. energy: -0.468 local terms energy: -108.136408 where: bonds (distance) C4'-P energy: -22.217 bonds (distance) P-C4' energy: -21.300 flat angles C4'-P-C4' energy: -25.191 flat angles P-C4'-P energy: -14.756 tors. eta vs tors. theta energy: -24.673 Dist. restrs. and SS energy: 0.123 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 397 Temperature: 1.350000 Total energy: -350.382395 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -350.382395 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -350.637220 (E_RNA) where: Base-Base interactions energy: -232.829 where: short stacking energy: -105.312 Base-Backbone interact. energy: -0.103 local terms energy: -117.704970 where: bonds (distance) C4'-P energy: -27.451 bonds (distance) P-C4' energy: -18.251 flat angles C4'-P-C4' energy: -22.410 flat angles P-C4'-P energy: -17.936 tors. eta vs tors. theta energy: -31.657 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: 9 ===================================== Write number: 398 Temperature: 0.900000 Total energy: -476.787047 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.787047 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -476.885431 (E_RNA) where: Base-Base interactions energy: -329.520 where: short stacking energy: -141.239 Base-Backbone interact. energy: -0.092 local terms energy: -147.273823 where: bonds (distance) C4'-P energy: -25.120 bonds (distance) P-C4' energy: -28.367 flat angles C4'-P-C4' energy: -27.258 flat angles P-C4'-P energy: -25.898 tors. eta vs tors. theta energy: -40.630 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: 4 ===================================== Write number: 398 Temperature: 0.950000 Total energy: -468.949670 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -468.949670 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -469.186192 (E_RNA) where: Base-Base interactions energy: -320.227 where: short stacking energy: -136.120 Base-Backbone interact. energy: -0.094 local terms energy: -148.865313 where: bonds (distance) C4'-P energy: -24.986 bonds (distance) P-C4' energy: -26.947 flat angles C4'-P-C4' energy: -30.668 flat angles P-C4'-P energy: -26.172 tors. eta vs tors. theta energy: -40.092 Dist. restrs. and SS energy: 0.237 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 398 Temperature: 1.000000 Total energy: -449.775442 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -449.775442 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -451.593092 (E_RNA) where: Base-Base interactions energy: -302.610 where: short stacking energy: -133.458 Base-Backbone interact. energy: -0.020 local terms energy: -148.962780 where: bonds (distance) C4'-P energy: -29.929 bonds (distance) P-C4' energy: -25.614 flat angles C4'-P-C4' energy: -31.517 flat angles P-C4'-P energy: -16.688 tors. eta vs tors. theta energy: -45.215 Dist. restrs. and SS energy: 1.818 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 398 Temperature: 1.050000 Total energy: -452.467986 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -452.467986 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -452.584539 (E_RNA) where: Base-Base interactions energy: -311.559 where: short stacking energy: -143.879 Base-Backbone interact. energy: -0.180 local terms energy: -140.845586 where: bonds (distance) C4'-P energy: -19.491 bonds (distance) P-C4' energy: -24.541 flat angles C4'-P-C4' energy: -32.052 flat angles P-C4'-P energy: -19.170 tors. eta vs tors. theta energy: -45.591 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: 398 Temperature: 1.100000 Total energy: -429.155666 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -429.155666 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -429.273658 (E_RNA) where: Base-Base interactions energy: -287.544 where: short stacking energy: -132.013 Base-Backbone interact. energy: -0.262 local terms energy: -141.466942 where: bonds (distance) C4'-P energy: -26.988 bonds (distance) P-C4' energy: -21.057 flat angles C4'-P-C4' energy: -29.763 flat angles P-C4'-P energy: -19.710 tors. eta vs tors. theta energy: -43.950 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: 1 ===================================== Write number: 398 Temperature: 1.150000 Total energy: -415.500040 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -415.500040 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -417.377713 (E_RNA) where: Base-Base interactions energy: -288.399 where: short stacking energy: -141.739 Base-Backbone interact. energy: -0.265 local terms energy: -128.713370 where: bonds (distance) C4'-P energy: -21.665 bonds (distance) P-C4' energy: -23.101 flat angles C4'-P-C4' energy: -25.926 flat angles P-C4'-P energy: -15.773 tors. eta vs tors. theta energy: -42.248 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: 7 ===================================== Write number: 398 Temperature: 1.200000 Total energy: -398.804582 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -398.804582 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -400.255219 (E_RNA) where: Base-Base interactions energy: -268.587 where: short stacking energy: -124.430 Base-Backbone interact. energy: 0.500 local terms energy: -132.167879 where: bonds (distance) C4'-P energy: -22.982 bonds (distance) P-C4' energy: -25.877 flat angles C4'-P-C4' energy: -26.855 flat angles P-C4'-P energy: -21.541 tors. eta vs tors. theta energy: -34.914 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: 8, replica: 10 ===================================== Write number: 398 Temperature: 1.250000 Total energy: -373.098318 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -373.098318 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -373.622793 (E_RNA) where: Base-Base interactions energy: -245.335 where: short stacking energy: -116.080 Base-Backbone interact. energy: -0.952 local terms energy: -127.335053 where: bonds (distance) C4'-P energy: -20.117 bonds (distance) P-C4' energy: -26.923 flat angles C4'-P-C4' energy: -27.703 flat angles P-C4'-P energy: -17.392 tors. eta vs tors. theta energy: -35.201 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: 3 ===================================== Write number: 398 Temperature: 1.300000 Total energy: -375.781018 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -375.781018 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -376.015513 (E_RNA) where: Base-Base interactions energy: -247.608 where: short stacking energy: -113.240 Base-Backbone interact. energy: -0.559 local terms energy: -127.848427 where: bonds (distance) C4'-P energy: -25.114 bonds (distance) P-C4' energy: -27.486 flat angles C4'-P-C4' energy: -25.480 flat angles P-C4'-P energy: -19.181 tors. eta vs tors. theta energy: -30.587 Dist. restrs. and SS energy: 0.234 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 398 Temperature: 1.350000 Total energy: -342.777092 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -342.777092 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -342.950374 (E_RNA) where: Base-Base interactions energy: -232.428 where: short stacking energy: -97.375 Base-Backbone interact. energy: 0.434 local terms energy: -110.956443 where: bonds (distance) C4'-P energy: -21.712 bonds (distance) P-C4' energy: -22.154 flat angles C4'-P-C4' energy: -21.941 flat angles P-C4'-P energy: -16.087 tors. eta vs tors. theta energy: -29.062 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: 9 ===================================== Write number: 399 Temperature: 0.900000 Total energy: -480.044241 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.044241 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.115854 (E_RNA) where: Base-Base interactions energy: -325.573 where: short stacking energy: -142.955 Base-Backbone interact. energy: -0.624 local terms energy: -153.919343 where: bonds (distance) C4'-P energy: -29.578 bonds (distance) P-C4' energy: -29.849 flat angles C4'-P-C4' energy: -29.384 flat angles P-C4'-P energy: -25.230 tors. eta vs tors. theta energy: -39.879 Dist. restrs. and SS energy: 0.072 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 399 Temperature: 0.950000 Total energy: -470.957764 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -470.957764 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -471.320856 (E_RNA) where: Base-Base interactions energy: -325.689 where: short stacking energy: -139.108 Base-Backbone interact. energy: -0.644 local terms energy: -144.987167 where: bonds (distance) C4'-P energy: -24.289 bonds (distance) P-C4' energy: -24.512 flat angles C4'-P-C4' energy: -30.707 flat angles P-C4'-P energy: -23.551 tors. eta vs tors. theta energy: -41.930 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: 5 ===================================== Write number: 399 Temperature: 1.000000 Total energy: -450.917559 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -450.917559 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -451.523648 (E_RNA) where: Base-Base interactions energy: -318.367 where: short stacking energy: -141.925 Base-Backbone interact. energy: -0.104 local terms energy: -133.052341 where: bonds (distance) C4'-P energy: -27.202 bonds (distance) P-C4' energy: -20.189 flat angles C4'-P-C4' energy: -32.086 flat angles P-C4'-P energy: -17.268 tors. eta vs tors. theta energy: -36.307 Dist. restrs. and SS energy: 0.606 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 399 Temperature: 1.050000 Total energy: -407.706627 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -407.706627 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -409.218798 (E_RNA) where: Base-Base interactions energy: -273.391 where: short stacking energy: -122.922 Base-Backbone interact. energy: -1.730 local terms energy: -134.097961 where: bonds (distance) C4'-P energy: -19.644 bonds (distance) P-C4' energy: -28.942 flat angles C4'-P-C4' energy: -26.774 flat angles P-C4'-P energy: -20.719 tors. eta vs tors. theta energy: -38.020 Dist. restrs. and SS energy: 1.512 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 399 Temperature: 1.100000 Total energy: -433.526798 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -433.526798 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -433.863715 (E_RNA) where: Base-Base interactions energy: -296.090 where: short stacking energy: -140.458 Base-Backbone interact. energy: -0.002 local terms energy: -137.771677 where: bonds (distance) C4'-P energy: -23.168 bonds (distance) P-C4' energy: -20.496 flat angles C4'-P-C4' energy: -28.824 flat angles P-C4'-P energy: -21.292 tors. eta vs tors. theta energy: -43.991 Dist. restrs. and SS energy: 0.337 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 399 Temperature: 1.150000 Total energy: -422.408820 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -422.408820 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -424.508503 (E_RNA) where: Base-Base interactions energy: -290.812 where: short stacking energy: -134.118 Base-Backbone interact. energy: -0.598 local terms energy: -133.098277 where: bonds (distance) C4'-P energy: -16.657 bonds (distance) P-C4' energy: -18.519 flat angles C4'-P-C4' energy: -33.605 flat angles P-C4'-P energy: -24.079 tors. eta vs tors. theta energy: -40.238 Dist. restrs. and SS energy: 2.100 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 399 Temperature: 1.200000 Total energy: -413.934427 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -413.934427 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -414.557775 (E_RNA) where: Base-Base interactions energy: -282.059 where: short stacking energy: -123.190 Base-Backbone interact. energy: 0.500 local terms energy: -132.999341 where: bonds (distance) C4'-P energy: -27.048 bonds (distance) P-C4' energy: -21.421 flat angles C4'-P-C4' energy: -22.980 flat angles P-C4'-P energy: -20.460 tors. eta vs tors. theta energy: -41.091 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: 8, replica: 10 ===================================== Write number: 399 Temperature: 1.250000 Total energy: -372.115088 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -372.115088 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -372.368459 (E_RNA) where: Base-Base interactions energy: -251.938 where: short stacking energy: -122.913 Base-Backbone interact. energy: -0.086 local terms energy: -120.344252 where: bonds (distance) C4'-P energy: -24.195 bonds (distance) P-C4' energy: -25.335 flat angles C4'-P-C4' energy: -24.531 flat angles P-C4'-P energy: -15.827 tors. eta vs tors. theta energy: -30.456 Dist. restrs. and SS energy: 0.253 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 399 Temperature: 1.300000 Total energy: -367.580685 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -367.580685 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -369.611126 (E_RNA) where: Base-Base interactions energy: -265.328 where: short stacking energy: -120.554 Base-Backbone interact. energy: -0.087 local terms energy: -104.196159 where: bonds (distance) C4'-P energy: -11.825 bonds (distance) P-C4' energy: -20.508 flat angles C4'-P-C4' energy: -19.623 flat angles P-C4'-P energy: -16.591 tors. eta vs tors. theta energy: -35.650 Dist. restrs. and SS energy: 2.030 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 399 Temperature: 1.350000 Total energy: -358.301588 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -358.301588 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -358.576987 (E_RNA) where: Base-Base interactions energy: -229.908 where: short stacking energy: -115.261 Base-Backbone interact. energy: 0.746 local terms energy: -129.415555 where: bonds (distance) C4'-P energy: -22.992 bonds (distance) P-C4' energy: -25.436 flat angles C4'-P-C4' energy: -27.593 flat angles P-C4'-P energy: -19.413 tors. eta vs tors. theta energy: -33.983 Dist. restrs. and SS energy: 0.275 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 400 Temperature: 0.900000 Total energy: -477.979516 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.979516 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.168870 (E_RNA) where: Base-Base interactions energy: -331.543 where: short stacking energy: -142.189 Base-Backbone interact. energy: -0.635 local terms energy: -145.991360 where: bonds (distance) C4'-P energy: -27.027 bonds (distance) P-C4' energy: -25.757 flat angles C4'-P-C4' energy: -31.829 flat angles P-C4'-P energy: -21.790 tors. eta vs tors. theta energy: -39.587 Dist. restrs. and SS energy: 0.189 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 400 Temperature: 0.950000 Total energy: -472.817579 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -472.817579 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -472.928305 (E_RNA) where: Base-Base interactions energy: -327.696 where: short stacking energy: -139.223 Base-Backbone interact. energy: -0.016 local terms energy: -145.216487 where: bonds (distance) C4'-P energy: -27.443 bonds (distance) P-C4' energy: -26.927 flat angles C4'-P-C4' energy: -31.167 flat angles P-C4'-P energy: -17.828 tors. eta vs tors. theta energy: -41.851 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: 5 ===================================== Write number: 400 Temperature: 1.000000 Total energy: -457.215417 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -457.215417 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -457.510164 (E_RNA) where: Base-Base interactions energy: -312.558 where: short stacking energy: -135.026 Base-Backbone interact. energy: -0.365 local terms energy: -144.587006 where: bonds (distance) C4'-P energy: -27.551 bonds (distance) P-C4' energy: -28.132 flat angles C4'-P-C4' energy: -32.172 flat angles P-C4'-P energy: -15.149 tors. eta vs tors. theta energy: -41.584 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: 4, replica: 2 ===================================== Write number: 400 Temperature: 1.050000 Total energy: -446.103732 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -446.103732 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -448.293372 (E_RNA) where: Base-Base interactions energy: -307.951 where: short stacking energy: -136.473 Base-Backbone interact. energy: -0.741 local terms energy: -139.601341 where: bonds (distance) C4'-P energy: -27.576 bonds (distance) P-C4' energy: -21.323 flat angles C4'-P-C4' energy: -28.371 flat angles P-C4'-P energy: -18.691 tors. eta vs tors. theta energy: -43.641 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: 5, replica: 8 ===================================== Write number: 400 Temperature: 1.100000 Total energy: -446.058121 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -446.058121 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -446.484474 (E_RNA) where: Base-Base interactions energy: -294.429 where: short stacking energy: -127.320 Base-Backbone interact. energy: -1.069 local terms energy: -150.986587 where: bonds (distance) C4'-P energy: -27.880 bonds (distance) P-C4' energy: -30.598 flat angles C4'-P-C4' energy: -30.481 flat angles P-C4'-P energy: -20.604 tors. eta vs tors. theta energy: -41.425 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: 7 ===================================== Write number: 400 Temperature: 1.150000 Total energy: -430.548495 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -430.548495 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -432.564411 (E_RNA) where: Base-Base interactions energy: -295.636 where: short stacking energy: -131.017 Base-Backbone interact. energy: -0.034 local terms energy: -136.894358 where: bonds (distance) C4'-P energy: -24.076 bonds (distance) P-C4' energy: -23.054 flat angles C4'-P-C4' energy: -27.948 flat angles P-C4'-P energy: -18.467 tors. eta vs tors. theta energy: -43.349 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: 7, replica: 10 ===================================== Write number: 400 Temperature: 1.200000 Total energy: -376.353812 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -376.353812 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -378.047328 (E_RNA) where: Base-Base interactions energy: -253.919 where: short stacking energy: -120.787 Base-Backbone interact. energy: -0.107 local terms energy: -124.021060 where: bonds (distance) C4'-P energy: -24.562 bonds (distance) P-C4' energy: -24.942 flat angles C4'-P-C4' energy: -27.421 flat angles P-C4'-P energy: -14.792 tors. eta vs tors. theta energy: -32.304 Dist. restrs. and SS energy: 1.694 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 400 Temperature: 1.250000 Total energy: -383.103061 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -383.103061 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -385.759939 (E_RNA) where: Base-Base interactions energy: -252.584 where: short stacking energy: -107.692 Base-Backbone interact. energy: -0.219 local terms energy: -132.956893 where: bonds (distance) C4'-P energy: -30.531 bonds (distance) P-C4' energy: -26.506 flat angles C4'-P-C4' energy: -29.078 flat angles P-C4'-P energy: -14.342 tors. eta vs tors. theta energy: -32.500 Dist. restrs. and SS energy: 2.657 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 400 Temperature: 1.300000 Total energy: -352.185476 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -352.185476 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -352.445665 (E_RNA) where: Base-Base interactions energy: -229.910 where: short stacking energy: -112.608 Base-Backbone interact. energy: -0.273 local terms energy: -122.262133 where: bonds (distance) C4'-P energy: -23.807 bonds (distance) P-C4' energy: -28.369 flat angles C4'-P-C4' energy: -21.881 flat angles P-C4'-P energy: -18.323 tors. eta vs tors. theta energy: -29.882 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: 3 ===================================== Write number: 400 Temperature: 1.350000 Total energy: -345.782283 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -345.782283 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -346.084917 (E_RNA) where: Base-Base interactions energy: -233.992 where: short stacking energy: -97.230 Base-Backbone interact. energy: -0.213 local terms energy: -111.879518 where: bonds (distance) C4'-P energy: -23.284 bonds (distance) P-C4' energy: -19.133 flat angles C4'-P-C4' energy: -22.684 flat angles P-C4'-P energy: -20.017 tors. eta vs tors. theta energy: -26.762 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: 1, replica: 4 ===================================== Write number: 401 Temperature: 0.900000 Total energy: -474.326302 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -474.326302 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -474.733042 (E_RNA) where: Base-Base interactions energy: -323.584 where: short stacking energy: -146.041 Base-Backbone interact. energy: -0.745 local terms energy: -150.404275 where: bonds (distance) C4'-P energy: -26.154 bonds (distance) P-C4' energy: -30.689 flat angles C4'-P-C4' energy: -30.614 flat angles P-C4'-P energy: -21.330 tors. eta vs tors. theta energy: -41.616 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: 2, replica: 9 ===================================== Write number: 401 Temperature: 0.950000 Total energy: -471.662766 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -471.662766 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -471.785713 (E_RNA) where: Base-Base interactions energy: -323.101 where: short stacking energy: -145.346 Base-Backbone interact. energy: -0.085 local terms energy: -148.599622 where: bonds (distance) C4'-P energy: -27.207 bonds (distance) P-C4' energy: -27.290 flat angles C4'-P-C4' energy: -29.357 flat angles P-C4'-P energy: -24.006 tors. eta vs tors. theta energy: -40.739 Dist. restrs. and SS energy: 0.123 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 401 Temperature: 1.000000 Total energy: -461.946666 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -461.946666 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -462.068487 (E_RNA) where: Base-Base interactions energy: -326.215 where: short stacking energy: -140.724 Base-Backbone interact. energy: -0.344 local terms energy: -135.509175 where: bonds (distance) C4'-P energy: -25.787 bonds (distance) P-C4' energy: -22.006 flat angles C4'-P-C4' energy: -28.055 flat angles P-C4'-P energy: -18.322 tors. eta vs tors. theta energy: -41.338 Dist. restrs. and SS energy: 0.122 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 401 Temperature: 1.050000 Total energy: -446.315127 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -446.315127 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -446.711161 (E_RNA) where: Base-Base interactions energy: -309.491 where: short stacking energy: -145.254 Base-Backbone interact. energy: -0.016 local terms energy: -137.204574 where: bonds (distance) C4'-P energy: -20.187 bonds (distance) P-C4' energy: -27.503 flat angles C4'-P-C4' energy: -28.653 flat angles P-C4'-P energy: -15.908 tors. eta vs tors. theta energy: -44.953 Dist. restrs. and SS energy: 0.396 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 401 Temperature: 1.100000 Total energy: -447.596316 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -447.596316 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -448.725673 (E_RNA) where: Base-Base interactions energy: -315.395 where: short stacking energy: -137.926 Base-Backbone interact. energy: -0.097 local terms energy: -133.233774 where: bonds (distance) C4'-P energy: -25.427 bonds (distance) P-C4' energy: -22.055 flat angles C4'-P-C4' energy: -26.702 flat angles P-C4'-P energy: -14.978 tors. eta vs tors. theta energy: -44.071 Dist. restrs. and SS energy: 1.129 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 401 Temperature: 1.150000 Total energy: -421.439144 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -421.439144 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -422.218630 (E_RNA) where: Base-Base interactions energy: -296.125 where: short stacking energy: -127.455 Base-Backbone interact. energy: -0.085 local terms energy: -126.009277 where: bonds (distance) C4'-P energy: -22.958 bonds (distance) P-C4' energy: -18.185 flat angles C4'-P-C4' energy: -24.781 flat angles P-C4'-P energy: -22.938 tors. eta vs tors. theta energy: -37.146 Dist. restrs. and SS energy: 0.779 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 401 Temperature: 1.200000 Total energy: -399.294519 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -399.294519 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -399.657394 (E_RNA) where: Base-Base interactions energy: -271.346 where: short stacking energy: -130.521 Base-Backbone interact. energy: -0.375 local terms energy: -127.936610 where: bonds (distance) C4'-P energy: -21.058 bonds (distance) P-C4' energy: -23.237 flat angles C4'-P-C4' energy: -26.555 flat angles P-C4'-P energy: -15.510 tors. eta vs tors. theta energy: -41.577 Dist. restrs. and SS energy: 0.363 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 401 Temperature: 1.250000 Total energy: -383.145552 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -383.145552 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -384.991325 (E_RNA) where: Base-Base interactions energy: -279.839 where: short stacking energy: -116.726 Base-Backbone interact. energy: -0.175 local terms energy: -104.977230 where: bonds (distance) C4'-P energy: -12.891 bonds (distance) P-C4' energy: -22.967 flat angles C4'-P-C4' energy: -18.409 flat angles P-C4'-P energy: -16.822 tors. eta vs tors. theta energy: -33.888 Dist. restrs. and SS energy: 1.846 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 401 Temperature: 1.300000 Total energy: -359.186870 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -359.186870 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -362.065798 (E_RNA) where: Base-Base interactions energy: -244.499 where: short stacking energy: -109.725 Base-Backbone interact. energy: -0.470 local terms energy: -117.096816 where: bonds (distance) C4'-P energy: -22.541 bonds (distance) P-C4' energy: -17.177 flat angles C4'-P-C4' energy: -23.773 flat angles P-C4'-P energy: -16.111 tors. eta vs tors. theta energy: -37.494 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: 401 Temperature: 1.350000 Total energy: -338.146947 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -338.146947 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -339.497557 (E_RNA) where: Base-Base interactions energy: -238.283 where: short stacking energy: -118.066 Base-Backbone interact. energy: -0.437 local terms energy: -100.778076 where: bonds (distance) C4'-P energy: -10.609 bonds (distance) P-C4' energy: -26.518 flat angles C4'-P-C4' energy: -23.037 flat angles P-C4'-P energy: -11.962 tors. eta vs tors. theta energy: -28.652 Dist. restrs. and SS energy: 1.351 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 402 Temperature: 0.900000 Total energy: -479.367458 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -479.367458 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.420230 (E_RNA) where: Base-Base interactions energy: -332.429 where: short stacking energy: -146.768 Base-Backbone interact. energy: -0.079 local terms energy: -146.911519 where: bonds (distance) C4'-P energy: -20.425 bonds (distance) P-C4' energy: -31.377 flat angles C4'-P-C4' energy: -31.954 flat angles P-C4'-P energy: -21.254 tors. eta vs tors. theta energy: -41.902 Dist. restrs. and SS energy: 0.053 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 402 Temperature: 0.950000 Total energy: -476.007799 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.007799 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -476.113374 (E_RNA) where: Base-Base interactions energy: -329.472 where: short stacking energy: -144.445 Base-Backbone interact. energy: -0.062 local terms energy: -146.579687 where: bonds (distance) C4'-P energy: -23.248 bonds (distance) P-C4' energy: -28.985 flat angles C4'-P-C4' energy: -31.665 flat angles P-C4'-P energy: -22.390 tors. eta vs tors. theta energy: -40.292 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: 8 ===================================== Write number: 402 Temperature: 1.000000 Total energy: -450.140397 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -450.140397 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -450.375659 (E_RNA) where: Base-Base interactions energy: -297.313 where: short stacking energy: -140.244 Base-Backbone interact. energy: -0.453 local terms energy: -152.609536 where: bonds (distance) C4'-P energy: -24.722 bonds (distance) P-C4' energy: -24.181 flat angles C4'-P-C4' energy: -34.097 flat angles P-C4'-P energy: -25.887 tors. eta vs tors. theta energy: -43.723 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: 5 ===================================== Write number: 402 Temperature: 1.050000 Total energy: -455.913752 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -455.913752 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -456.330975 (E_RNA) where: Base-Base interactions energy: -306.999 where: short stacking energy: -135.640 Base-Backbone interact. energy: -0.335 local terms energy: -148.997151 where: bonds (distance) C4'-P energy: -27.554 bonds (distance) P-C4' energy: -27.855 flat angles C4'-P-C4' energy: -31.394 flat angles P-C4'-P energy: -21.273 tors. eta vs tors. theta energy: -40.921 Dist. restrs. and SS energy: 0.417 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 402 Temperature: 1.100000 Total energy: -455.348113 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -455.348113 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -455.434749 (E_RNA) where: Base-Base interactions energy: -318.693 where: short stacking energy: -139.208 Base-Backbone interact. energy: -0.625 local terms energy: -136.116738 where: bonds (distance) C4'-P energy: -19.507 bonds (distance) P-C4' energy: -30.614 flat angles C4'-P-C4' energy: -28.968 flat angles P-C4'-P energy: -17.891 tors. eta vs tors. theta energy: -39.138 Dist. restrs. and SS energy: 0.087 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 402 Temperature: 1.150000 Total energy: -428.505978 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -428.505978 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -429.614033 (E_RNA) where: Base-Base interactions energy: -298.223 where: short stacking energy: -127.063 Base-Backbone interact. energy: -0.271 local terms energy: -131.119205 where: bonds (distance) C4'-P energy: -24.983 bonds (distance) P-C4' energy: -31.245 flat angles C4'-P-C4' energy: -20.247 flat angles P-C4'-P energy: -18.458 tors. eta vs tors. theta energy: -36.186 Dist. restrs. and SS energy: 1.108 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 402 Temperature: 1.200000 Total energy: -411.397416 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -411.397416 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -411.668067 (E_RNA) where: Base-Base interactions energy: -274.801 where: short stacking energy: -129.581 Base-Backbone interact. energy: -0.123 local terms energy: -136.744095 where: bonds (distance) C4'-P energy: -27.988 bonds (distance) P-C4' energy: -26.823 flat angles C4'-P-C4' energy: -22.802 flat angles P-C4'-P energy: -19.621 tors. eta vs tors. theta energy: -39.510 Dist. restrs. and SS energy: 0.271 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 402 Temperature: 1.250000 Total energy: -359.222458 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -359.222458 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -359.784134 (E_RNA) where: Base-Base interactions energy: -250.988 where: short stacking energy: -113.461 Base-Backbone interact. energy: -0.592 local terms energy: -108.204115 where: bonds (distance) C4'-P energy: -25.413 bonds (distance) P-C4' energy: -20.389 flat angles C4'-P-C4' energy: -22.050 flat angles P-C4'-P energy: -11.813 tors. eta vs tors. theta energy: -28.539 Dist. restrs. and SS energy: 0.562 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 402 Temperature: 1.300000 Total energy: -360.416044 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -360.416044 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -361.971240 (E_RNA) where: Base-Base interactions energy: -240.753 where: short stacking energy: -116.990 Base-Backbone interact. energy: -0.031 local terms energy: -121.186814 where: bonds (distance) C4'-P energy: -25.683 bonds (distance) P-C4' energy: -23.088 flat angles C4'-P-C4' energy: -23.944 flat angles P-C4'-P energy: -17.458 tors. eta vs tors. theta energy: -31.014 Dist. restrs. and SS energy: 1.555 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 402 Temperature: 1.350000 Total energy: -356.258431 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -356.258431 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -356.721651 (E_RNA) where: Base-Base interactions energy: -247.265 where: short stacking energy: -111.162 Base-Backbone interact. energy: -0.290 local terms energy: -109.166758 where: bonds (distance) C4'-P energy: -16.826 bonds (distance) P-C4' energy: -20.869 flat angles C4'-P-C4' energy: -24.658 flat angles P-C4'-P energy: -15.733 tors. eta vs tors. theta energy: -31.081 Dist. restrs. and SS energy: 0.463 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 403 Temperature: 0.900000 Total energy: -484.368733 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.368733 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.495326 (E_RNA) where: Base-Base interactions energy: -333.786 where: short stacking energy: -141.245 Base-Backbone interact. energy: -0.409 local terms energy: -150.300050 where: bonds (distance) C4'-P energy: -29.396 bonds (distance) P-C4' energy: -24.761 flat angles C4'-P-C4' energy: -31.802 flat angles P-C4'-P energy: -23.838 tors. eta vs tors. theta energy: -40.503 Dist. restrs. and SS energy: 0.127 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 403 Temperature: 0.950000 Total energy: -476.511932 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.511932 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -476.717569 (E_RNA) where: Base-Base interactions energy: -335.729 where: short stacking energy: -146.686 Base-Backbone interact. energy: -0.423 local terms energy: -140.564991 where: bonds (distance) C4'-P energy: -24.221 bonds (distance) P-C4' energy: -28.514 flat angles C4'-P-C4' energy: -29.181 flat angles P-C4'-P energy: -17.608 tors. eta vs tors. theta energy: -41.040 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: 8 ===================================== Write number: 403 Temperature: 1.000000 Total energy: -453.842655 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -453.842655 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -454.303279 (E_RNA) where: Base-Base interactions energy: -306.277 where: short stacking energy: -144.031 Base-Backbone interact. energy: -0.050 local terms energy: -147.976582 where: bonds (distance) C4'-P energy: -23.936 bonds (distance) P-C4' energy: -28.955 flat angles C4'-P-C4' energy: -30.043 flat angles P-C4'-P energy: -21.552 tors. eta vs tors. theta energy: -43.490 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: 403 Temperature: 1.050000 Total energy: -455.072802 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -455.072802 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -455.265823 (E_RNA) where: Base-Base interactions energy: -303.359 where: short stacking energy: -140.068 Base-Backbone interact. energy: -0.001 local terms energy: -151.905599 where: bonds (distance) C4'-P energy: -24.461 bonds (distance) P-C4' energy: -27.064 flat angles C4'-P-C4' energy: -29.840 flat angles P-C4'-P energy: -25.627 tors. eta vs tors. theta energy: -44.914 Dist. restrs. and SS energy: 0.193 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 403 Temperature: 1.100000 Total energy: -433.515775 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -433.515775 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -433.573774 (E_RNA) where: Base-Base interactions energy: -306.931 where: short stacking energy: -130.955 Base-Backbone interact. energy: -0.379 local terms energy: -126.263405 where: bonds (distance) C4'-P energy: -22.667 bonds (distance) P-C4' energy: -22.034 flat angles C4'-P-C4' energy: -30.593 flat angles P-C4'-P energy: -13.671 tors. eta vs tors. theta energy: -37.298 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: 403 Temperature: 1.150000 Total energy: -441.698759 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -441.698759 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -444.263784 (E_RNA) where: Base-Base interactions energy: -308.095 where: short stacking energy: -127.825 Base-Backbone interact. energy: -0.865 local terms energy: -135.303516 where: bonds (distance) C4'-P energy: -19.915 bonds (distance) P-C4' energy: -24.251 flat angles C4'-P-C4' energy: -33.111 flat angles P-C4'-P energy: -19.345 tors. eta vs tors. theta energy: -38.682 Dist. restrs. and SS energy: 2.565 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 403 Temperature: 1.200000 Total energy: -403.326803 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -403.326803 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -403.369238 (E_RNA) where: Base-Base interactions energy: -269.210 where: short stacking energy: -119.519 Base-Backbone interact. energy: -0.150 local terms energy: -134.008996 where: bonds (distance) C4'-P energy: -27.433 bonds (distance) P-C4' energy: -23.803 flat angles C4'-P-C4' energy: -28.693 flat angles P-C4'-P energy: -18.141 tors. eta vs tors. theta energy: -35.939 Dist. restrs. and SS energy: 0.042 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 403 Temperature: 1.250000 Total energy: -420.011318 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -420.011318 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -420.152655 (E_RNA) where: Base-Base interactions energy: -273.060 where: short stacking energy: -126.944 Base-Backbone interact. energy: -0.350 local terms energy: -146.742743 where: bonds (distance) C4'-P energy: -28.929 bonds (distance) P-C4' energy: -23.874 flat angles C4'-P-C4' energy: -28.650 flat angles P-C4'-P energy: -20.872 tors. eta vs tors. theta energy: -44.418 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: 6 ===================================== Write number: 403 Temperature: 1.300000 Total energy: -375.580540 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -375.580540 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -378.785399 (E_RNA) where: Base-Base interactions energy: -245.810 where: short stacking energy: -112.898 Base-Backbone interact. energy: -0.177 local terms energy: -132.797727 where: bonds (distance) C4'-P energy: -27.671 bonds (distance) P-C4' energy: -22.688 flat angles C4'-P-C4' energy: -27.340 flat angles P-C4'-P energy: -20.214 tors. eta vs tors. theta energy: -34.885 Dist. restrs. and SS energy: 3.205 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 403 Temperature: 1.350000 Total energy: -368.876381 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -368.876381 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -370.184914 (E_RNA) where: Base-Base interactions energy: -245.234 where: short stacking energy: -116.130 Base-Backbone interact. energy: -0.268 local terms energy: -124.682260 where: bonds (distance) C4'-P energy: -19.458 bonds (distance) P-C4' energy: -25.070 flat angles C4'-P-C4' energy: -28.884 flat angles P-C4'-P energy: -17.628 tors. eta vs tors. theta energy: -33.642 Dist. restrs. and SS energy: 1.309 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 404 Temperature: 0.900000 Total energy: -478.644285 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -478.644285 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.648597 (E_RNA) where: Base-Base interactions energy: -329.497 where: short stacking energy: -138.301 Base-Backbone interact. energy: -0.098 local terms energy: -149.053381 where: bonds (distance) C4'-P energy: -27.284 bonds (distance) P-C4' energy: -26.220 flat angles C4'-P-C4' energy: -31.361 flat angles P-C4'-P energy: -23.991 tors. eta vs tors. theta energy: -40.198 Dist. restrs. and SS energy: 0.004 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 404 Temperature: 0.950000 Total energy: -467.108082 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -467.108082 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -467.272300 (E_RNA) where: Base-Base interactions energy: -330.155 where: short stacking energy: -145.060 Base-Backbone interact. energy: -0.001 local terms energy: -137.116831 where: bonds (distance) C4'-P energy: -23.955 bonds (distance) P-C4' energy: -28.949 flat angles C4'-P-C4' energy: -24.496 flat angles P-C4'-P energy: -20.046 tors. eta vs tors. theta energy: -39.670 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: 10 ===================================== Write number: 404 Temperature: 1.000000 Total energy: -452.526019 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -452.526019 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -452.646854 (E_RNA) where: Base-Base interactions energy: -315.021 where: short stacking energy: -141.406 Base-Backbone interact. energy: -0.287 local terms energy: -137.338275 where: bonds (distance) C4'-P energy: -21.581 bonds (distance) P-C4' energy: -29.679 flat angles C4'-P-C4' energy: -28.303 flat angles P-C4'-P energy: -14.559 tors. eta vs tors. theta energy: -43.217 Dist. restrs. and SS energy: 0.121 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 404 Temperature: 1.050000 Total energy: -437.846013 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -437.846013 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -439.004815 (E_RNA) where: Base-Base interactions energy: -304.040 where: short stacking energy: -126.275 Base-Backbone interact. energy: -0.913 local terms energy: -134.051973 where: bonds (distance) C4'-P energy: -25.409 bonds (distance) P-C4' energy: -22.269 flat angles C4'-P-C4' energy: -27.120 flat angles P-C4'-P energy: -18.926 tors. eta vs tors. theta energy: -40.329 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: 5, replica: 2 ===================================== Write number: 404 Temperature: 1.100000 Total energy: -421.444199 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -421.444199 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -422.011108 (E_RNA) where: Base-Base interactions energy: -297.653 where: short stacking energy: -131.262 Base-Backbone interact. energy: -0.918 local terms energy: -123.440044 where: bonds (distance) C4'-P energy: -18.206 bonds (distance) P-C4' energy: -22.556 flat angles C4'-P-C4' energy: -28.020 flat angles P-C4'-P energy: -16.739 tors. eta vs tors. theta energy: -37.920 Dist. restrs. and SS energy: 0.567 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 404 Temperature: 1.150000 Total energy: -396.270029 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -396.270029 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -398.135007 (E_RNA) where: Base-Base interactions energy: -258.107 where: short stacking energy: -113.799 Base-Backbone interact. energy: -0.896 local terms energy: -139.131509 where: bonds (distance) C4'-P energy: -27.270 bonds (distance) P-C4' energy: -27.829 flat angles C4'-P-C4' energy: -29.768 flat angles P-C4'-P energy: -18.063 tors. eta vs tors. theta energy: -36.202 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: 7, replica: 7 ===================================== Write number: 404 Temperature: 1.200000 Total energy: -403.216974 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -403.216974 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -403.267357 (E_RNA) where: Base-Base interactions energy: -271.299 where: short stacking energy: -124.796 Base-Backbone interact. energy: -0.476 local terms energy: -131.492518 where: bonds (distance) C4'-P energy: -24.928 bonds (distance) P-C4' energy: -23.105 flat angles C4'-P-C4' energy: -28.129 flat angles P-C4'-P energy: -18.838 tors. eta vs tors. theta energy: -36.493 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: 3 ===================================== Write number: 404 Temperature: 1.250000 Total energy: -359.555566 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -359.555566 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -359.803446 (E_RNA) where: Base-Base interactions energy: -238.313 where: short stacking energy: -106.113 Base-Backbone interact. energy: -0.361 local terms energy: -121.129368 where: bonds (distance) C4'-P energy: -22.525 bonds (distance) P-C4' energy: -26.044 flat angles C4'-P-C4' energy: -28.458 flat angles P-C4'-P energy: -13.050 tors. eta vs tors. theta energy: -31.052 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: 1 ===================================== Write number: 404 Temperature: 1.300000 Total energy: -381.158236 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -381.158236 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -381.293842 (E_RNA) where: Base-Base interactions energy: -271.794 where: short stacking energy: -111.414 Base-Backbone interact. energy: 0.097 local terms energy: -109.596583 where: bonds (distance) C4'-P energy: -15.047 bonds (distance) P-C4' energy: -24.478 flat angles C4'-P-C4' energy: -17.193 flat angles P-C4'-P energy: -12.589 tors. eta vs tors. theta energy: -40.289 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: 6 ===================================== Write number: 404 Temperature: 1.350000 Total energy: -339.192831 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -339.192831 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -339.377156 (E_RNA) where: Base-Base interactions energy: -226.424 where: short stacking energy: -102.885 Base-Backbone interact. energy: 0.412 local terms energy: -113.365496 where: bonds (distance) C4'-P energy: -20.614 bonds (distance) P-C4' energy: -26.706 flat angles C4'-P-C4' energy: -21.015 flat angles P-C4'-P energy: -15.546 tors. eta vs tors. theta energy: -29.485 Dist. restrs. and SS energy: 0.184 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 405 Temperature: 0.900000 Total energy: -474.874933 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -474.874933 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -475.165839 (E_RNA) where: Base-Base interactions energy: -329.061 where: short stacking energy: -146.553 Base-Backbone interact. energy: 1.558 local terms energy: -147.662364 where: bonds (distance) C4'-P energy: -29.747 bonds (distance) P-C4' energy: -26.622 flat angles C4'-P-C4' energy: -25.595 flat angles P-C4'-P energy: -24.889 tors. eta vs tors. theta energy: -40.810 Dist. restrs. and SS energy: 0.291 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 405 Temperature: 0.950000 Total energy: -470.497895 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -470.497895 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -470.794612 (E_RNA) where: Base-Base interactions energy: -321.605 where: short stacking energy: -137.678 Base-Backbone interact. energy: -0.718 local terms energy: -148.471280 where: bonds (distance) C4'-P energy: -27.715 bonds (distance) P-C4' energy: -31.759 flat angles C4'-P-C4' energy: -27.534 flat angles P-C4'-P energy: -19.808 tors. eta vs tors. theta energy: -41.656 Dist. restrs. and SS energy: 0.297 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 405 Temperature: 1.000000 Total energy: -464.249582 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -464.249582 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -466.879758 (E_RNA) where: Base-Base interactions energy: -312.850 where: short stacking energy: -144.243 Base-Backbone interact. energy: -0.157 local terms energy: -153.873306 where: bonds (distance) C4'-P energy: -28.316 bonds (distance) P-C4' energy: -26.891 flat angles C4'-P-C4' energy: -30.359 flat angles P-C4'-P energy: -24.810 tors. eta vs tors. theta energy: -43.497 Dist. restrs. and SS energy: 2.630 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 405 Temperature: 1.050000 Total energy: -437.997444 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -437.997444 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -438.051603 (E_RNA) where: Base-Base interactions energy: -303.583 where: short stacking energy: -142.338 Base-Backbone interact. energy: -0.169 local terms energy: -134.299797 where: bonds (distance) C4'-P energy: -23.315 bonds (distance) P-C4' energy: -25.494 flat angles C4'-P-C4' energy: -25.515 flat angles P-C4'-P energy: -21.495 tors. eta vs tors. theta energy: -38.482 Dist. restrs. and SS energy: 0.054 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 405 Temperature: 1.100000 Total energy: -411.170944 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -411.170944 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -412.052349 (E_RNA) where: Base-Base interactions energy: -277.263 where: short stacking energy: -131.911 Base-Backbone interact. energy: -0.008 local terms energy: -134.781489 where: bonds (distance) C4'-P energy: -28.904 bonds (distance) P-C4' energy: -17.175 flat angles C4'-P-C4' energy: -26.562 flat angles P-C4'-P energy: -23.945 tors. eta vs tors. theta energy: -38.196 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: 6, replica: 7 ===================================== Write number: 405 Temperature: 1.150000 Total energy: -402.551792 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -402.551792 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -402.908188 (E_RNA) where: Base-Base interactions energy: -285.867 where: short stacking energy: -136.194 Base-Backbone interact. energy: -0.296 local terms energy: -116.745644 where: bonds (distance) C4'-P energy: -19.552 bonds (distance) P-C4' energy: -19.167 flat angles C4'-P-C4' energy: -30.159 flat angles P-C4'-P energy: -15.050 tors. eta vs tors. theta energy: -32.817 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: 5 ===================================== Write number: 405 Temperature: 1.200000 Total energy: -397.131240 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -397.131240 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -397.370979 (E_RNA) where: Base-Base interactions energy: -262.217 where: short stacking energy: -107.467 Base-Backbone interact. energy: -0.645 local terms energy: -134.508188 where: bonds (distance) C4'-P energy: -25.414 bonds (distance) P-C4' energy: -32.112 flat angles C4'-P-C4' energy: -28.588 flat angles P-C4'-P energy: -17.597 tors. eta vs tors. theta energy: -30.796 Dist. restrs. and SS energy: 0.240 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 405 Temperature: 1.250000 Total energy: -369.970064 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -369.970064 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -370.282942 (E_RNA) where: Base-Base interactions energy: -248.543 where: short stacking energy: -108.670 Base-Backbone interact. energy: -1.295 local terms energy: -120.444757 where: bonds (distance) C4'-P energy: -16.434 bonds (distance) P-C4' energy: -30.216 flat angles C4'-P-C4' energy: -26.896 flat angles P-C4'-P energy: -15.210 tors. eta vs tors. theta energy: -31.688 Dist. restrs. and SS energy: 0.313 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 405 Temperature: 1.300000 Total energy: -350.641119 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -350.641119 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -351.056178 (E_RNA) where: Base-Base interactions energy: -230.387 where: short stacking energy: -104.209 Base-Backbone interact. energy: 2.044 local terms energy: -122.712879 where: bonds (distance) C4'-P energy: -24.208 bonds (distance) P-C4' energy: -23.039 flat angles C4'-P-C4' energy: -26.913 flat angles P-C4'-P energy: -18.749 tors. eta vs tors. theta energy: -29.804 Dist. restrs. and SS energy: 0.415 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 405 Temperature: 1.350000 Total energy: -357.163161 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -357.163161 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -357.860449 (E_RNA) where: Base-Base interactions energy: -237.322 where: short stacking energy: -118.788 Base-Backbone interact. energy: -0.127 local terms energy: -120.410565 where: bonds (distance) C4'-P energy: -22.328 bonds (distance) P-C4' energy: -25.164 flat angles C4'-P-C4' energy: -28.738 flat angles P-C4'-P energy: -9.617 tors. eta vs tors. theta energy: -34.564 Dist. restrs. and SS energy: 0.697 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 406 Temperature: 0.900000 Total energy: -481.387688 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.387688 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.543343 (E_RNA) where: Base-Base interactions energy: -328.255 where: short stacking energy: -135.111 Base-Backbone interact. energy: -0.748 local terms energy: -152.540061 where: bonds (distance) C4'-P energy: -27.471 bonds (distance) P-C4' energy: -29.315 flat angles C4'-P-C4' energy: -30.955 flat angles P-C4'-P energy: -25.224 tors. eta vs tors. theta energy: -39.576 Dist. restrs. and SS energy: 0.156 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 406 Temperature: 0.950000 Total energy: -476.894004 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.894004 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.058786 (E_RNA) where: Base-Base interactions energy: -322.652 where: short stacking energy: -140.821 Base-Backbone interact. energy: -0.651 local terms energy: -153.756200 where: bonds (distance) C4'-P energy: -23.990 bonds (distance) P-C4' energy: -32.294 flat angles C4'-P-C4' energy: -30.656 flat angles P-C4'-P energy: -25.673 tors. eta vs tors. theta energy: -41.144 Dist. restrs. and SS energy: 0.165 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 406 Temperature: 1.000000 Total energy: -446.396250 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -446.396250 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -446.504852 (E_RNA) where: Base-Base interactions energy: -305.439 where: short stacking energy: -135.165 Base-Backbone interact. energy: -0.524 local terms energy: -140.541299 where: bonds (distance) C4'-P energy: -26.159 bonds (distance) P-C4' energy: -24.375 flat angles C4'-P-C4' energy: -30.833 flat angles P-C4'-P energy: -20.112 tors. eta vs tors. theta energy: -39.062 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: 10 ===================================== Write number: 406 Temperature: 1.050000 Total energy: -446.517089 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -446.517089 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -446.906532 (E_RNA) where: Base-Base interactions energy: -303.174 where: short stacking energy: -141.237 Base-Backbone interact. energy: -0.529 local terms energy: -143.203816 where: bonds (distance) C4'-P energy: -22.745 bonds (distance) P-C4' energy: -23.306 flat angles C4'-P-C4' energy: -31.772 flat angles P-C4'-P energy: -21.519 tors. eta vs tors. theta energy: -43.860 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: 5, replica: 7 ===================================== Write number: 406 Temperature: 1.100000 Total energy: -389.208893 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -389.208893 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -389.237241 (E_RNA) where: Base-Base interactions energy: -270.566 where: short stacking energy: -122.245 Base-Backbone interact. energy: -0.434 local terms energy: -118.237400 where: bonds (distance) C4'-P energy: -21.584 bonds (distance) P-C4' energy: -21.467 flat angles C4'-P-C4' energy: -27.952 flat angles P-C4'-P energy: -19.193 tors. eta vs tors. theta energy: -28.042 Dist. restrs. and SS energy: 0.028 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 406 Temperature: 1.150000 Total energy: -425.560840 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -425.560840 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -427.724554 (E_RNA) where: Base-Base interactions energy: -302.845 where: short stacking energy: -145.218 Base-Backbone interact. energy: -0.322 local terms energy: -124.557969 where: bonds (distance) C4'-P energy: -20.361 bonds (distance) P-C4' energy: -25.836 flat angles C4'-P-C4' energy: -25.269 flat angles P-C4'-P energy: -14.007 tors. eta vs tors. theta energy: -39.084 Dist. restrs. and SS energy: 2.164 (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: 5 ===================================== Write number: 406 Temperature: 1.200000 Total energy: -405.419405 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -405.419405 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -405.465217 (E_RNA) where: Base-Base interactions energy: -287.478 where: short stacking energy: -126.501 Base-Backbone interact. energy: 0.176 local terms energy: -118.163588 where: bonds (distance) C4'-P energy: -20.156 bonds (distance) P-C4' energy: -19.436 flat angles C4'-P-C4' energy: -27.303 flat angles P-C4'-P energy: -16.160 tors. eta vs tors. theta energy: -35.109 Dist. restrs. and SS energy: 0.046 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 406 Temperature: 1.250000 Total energy: -381.778610 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -381.778610 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -382.437920 (E_RNA) where: Base-Base interactions energy: -265.763 where: short stacking energy: -115.778 Base-Backbone interact. energy: 2.728 local terms energy: -119.402856 where: bonds (distance) C4'-P energy: -25.606 bonds (distance) P-C4' energy: -20.903 flat angles C4'-P-C4' energy: -26.352 flat angles P-C4'-P energy: -17.373 tors. eta vs tors. theta energy: -29.169 Dist. restrs. and SS energy: 0.659 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 406 Temperature: 1.300000 Total energy: -374.502432 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -374.502432 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -375.219227 (E_RNA) where: Base-Base interactions energy: -243.989 where: short stacking energy: -119.044 Base-Backbone interact. energy: -0.045 local terms energy: -131.185871 where: bonds (distance) C4'-P energy: -27.783 bonds (distance) P-C4' energy: -18.732 flat angles C4'-P-C4' energy: -30.334 flat angles P-C4'-P energy: -18.533 tors. eta vs tors. theta energy: -35.803 Dist. restrs. and SS energy: 0.717 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 406 Temperature: 1.350000 Total energy: -362.300297 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -362.300297 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -362.385393 (E_RNA) where: Base-Base interactions energy: -249.266 where: short stacking energy: -105.233 Base-Backbone interact. energy: 0.443 local terms energy: -113.562661 where: bonds (distance) C4'-P energy: -20.375 bonds (distance) P-C4' energy: -24.211 flat angles C4'-P-C4' energy: -20.666 flat angles P-C4'-P energy: -14.830 tors. eta vs tors. theta energy: -33.481 Dist. restrs. and SS energy: 0.085 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 407 Temperature: 0.900000 Total energy: -483.332358 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.332358 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.515515 (E_RNA) where: Base-Base interactions energy: -341.286 where: short stacking energy: -148.146 Base-Backbone interact. energy: -0.083 local terms energy: -142.146547 where: bonds (distance) C4'-P energy: -24.682 bonds (distance) P-C4' energy: -25.655 flat angles C4'-P-C4' energy: -31.455 flat angles P-C4'-P energy: -19.279 tors. eta vs tors. theta energy: -41.076 Dist. restrs. and SS energy: 0.183 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 407 Temperature: 0.950000 Total energy: -452.036678 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -452.036678 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -452.314814 (E_RNA) where: Base-Base interactions energy: -305.190 where: short stacking energy: -128.016 Base-Backbone interact. energy: -0.202 local terms energy: -146.922678 where: bonds (distance) C4'-P energy: -29.948 bonds (distance) P-C4' energy: -25.127 flat angles C4'-P-C4' energy: -31.320 flat angles P-C4'-P energy: -20.950 tors. eta vs tors. theta energy: -39.578 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: 407 Temperature: 1.000000 Total energy: -449.960116 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -449.960116 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -450.360093 (E_RNA) where: Base-Base interactions energy: -302.784 where: short stacking energy: -140.282 Base-Backbone interact. energy: -0.299 local terms energy: -147.277189 where: bonds (distance) C4'-P energy: -28.575 bonds (distance) P-C4' energy: -28.483 flat angles C4'-P-C4' energy: -30.194 flat angles P-C4'-P energy: -19.732 tors. eta vs tors. theta energy: -40.294 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: 4, replica: 10 ===================================== Write number: 407 Temperature: 1.050000 Total energy: -445.962978 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -445.962978 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -448.374089 (E_RNA) where: Base-Base interactions energy: -294.789 where: short stacking energy: -141.906 Base-Backbone interact. energy: -0.311 local terms energy: -153.274096 where: bonds (distance) C4'-P energy: -31.375 bonds (distance) P-C4' energy: -23.994 flat angles C4'-P-C4' energy: -30.232 flat angles P-C4'-P energy: -23.127 tors. eta vs tors. theta energy: -44.545 Dist. restrs. and SS energy: 2.411 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 407 Temperature: 1.100000 Total energy: -423.014249 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -423.014249 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -425.297920 (E_RNA) where: Base-Base interactions energy: -282.748 where: short stacking energy: -129.924 Base-Backbone interact. energy: -0.958 local terms energy: -141.592161 where: bonds (distance) C4'-P energy: -23.096 bonds (distance) P-C4' energy: -23.804 flat angles C4'-P-C4' energy: -32.071 flat angles P-C4'-P energy: -20.828 tors. eta vs tors. theta energy: -41.794 Dist. restrs. and SS energy: 2.284 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 407 Temperature: 1.150000 Total energy: -417.507735 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -417.507735 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -417.900996 (E_RNA) where: Base-Base interactions energy: -287.211 where: short stacking energy: -124.792 Base-Backbone interact. energy: -0.445 local terms energy: -130.244704 where: bonds (distance) C4'-P energy: -24.230 bonds (distance) P-C4' energy: -23.416 flat angles C4'-P-C4' energy: -29.660 flat angles P-C4'-P energy: -17.463 tors. eta vs tors. theta energy: -35.476 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: 7, replica: 5 ===================================== Write number: 407 Temperature: 1.200000 Total energy: -370.095252 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -370.095252 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -370.545341 (E_RNA) where: Base-Base interactions energy: -252.116 where: short stacking energy: -117.541 Base-Backbone interact. energy: 1.441 local terms energy: -119.870200 where: bonds (distance) C4'-P energy: -23.866 bonds (distance) P-C4' energy: -26.643 flat angles C4'-P-C4' energy: -20.264 flat angles P-C4'-P energy: -20.118 tors. eta vs tors. theta energy: -28.980 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: 6 ===================================== Write number: 407 Temperature: 1.250000 Total energy: -381.287069 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -381.287069 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -381.648769 (E_RNA) where: Base-Base interactions energy: -258.732 where: short stacking energy: -109.310 Base-Backbone interact. energy: -1.029 local terms energy: -121.887666 where: bonds (distance) C4'-P energy: -21.156 bonds (distance) P-C4' energy: -24.163 flat angles C4'-P-C4' energy: -28.042 flat angles P-C4'-P energy: -17.713 tors. eta vs tors. theta energy: -30.815 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: 1 ===================================== Write number: 407 Temperature: 1.300000 Total energy: -352.132135 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -352.132135 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -353.009162 (E_RNA) where: Base-Base interactions energy: -230.896 where: short stacking energy: -106.098 Base-Backbone interact. energy: 0.477 local terms energy: -122.590225 where: bonds (distance) C4'-P energy: -25.202 bonds (distance) P-C4' energy: -22.177 flat angles C4'-P-C4' energy: -27.636 flat angles P-C4'-P energy: -17.854 tors. eta vs tors. theta energy: -29.721 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: 3 ===================================== Write number: 407 Temperature: 1.350000 Total energy: -351.485526 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -351.485526 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -352.120437 (E_RNA) where: Base-Base interactions energy: -239.620 where: short stacking energy: -114.329 Base-Backbone interact. energy: -1.502 local terms energy: -110.998189 where: bonds (distance) C4'-P energy: -21.024 bonds (distance) P-C4' energy: -17.709 flat angles C4'-P-C4' energy: -22.563 flat angles P-C4'-P energy: -19.149 tors. eta vs tors. theta energy: -30.552 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: 1, replica: 4 ===================================== Write number: 408 Temperature: 0.900000 Total energy: -475.460681 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -475.460681 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -475.667002 (E_RNA) where: Base-Base interactions energy: -326.211 where: short stacking energy: -142.464 Base-Backbone interact. energy: -0.326 local terms energy: -149.129943 where: bonds (distance) C4'-P energy: -25.235 bonds (distance) P-C4' energy: -29.099 flat angles C4'-P-C4' energy: -29.389 flat angles P-C4'-P energy: -23.385 tors. eta vs tors. theta energy: -42.022 Dist. restrs. and SS energy: 0.206 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 408 Temperature: 0.950000 Total energy: -463.380391 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -463.380391 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -463.777132 (E_RNA) where: Base-Base interactions energy: -317.383 where: short stacking energy: -137.543 Base-Backbone interact. energy: -0.175 local terms energy: -146.219382 where: bonds (distance) C4'-P energy: -25.013 bonds (distance) P-C4' energy: -28.551 flat angles C4'-P-C4' energy: -33.643 flat angles P-C4'-P energy: -21.562 tors. eta vs tors. theta energy: -37.451 Dist. restrs. and SS energy: 0.397 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 408 Temperature: 1.000000 Total energy: -456.296154 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -456.296154 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -456.399614 (E_RNA) where: Base-Base interactions energy: -311.124 where: short stacking energy: -150.266 Base-Backbone interact. energy: -0.282 local terms energy: -144.993630 where: bonds (distance) C4'-P energy: -21.691 bonds (distance) P-C4' energy: -26.696 flat angles C4'-P-C4' energy: -29.661 flat angles P-C4'-P energy: -22.124 tors. eta vs tors. theta energy: -44.822 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: 10 ===================================== Write number: 408 Temperature: 1.050000 Total energy: -408.889296 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -408.889296 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -409.011802 (E_RNA) where: Base-Base interactions energy: -280.672 where: short stacking energy: -130.497 Base-Backbone interact. energy: -0.150 local terms energy: -128.189983 where: bonds (distance) C4'-P energy: -19.679 bonds (distance) P-C4' energy: -23.789 flat angles C4'-P-C4' energy: -24.199 flat angles P-C4'-P energy: -20.024 tors. eta vs tors. theta energy: -40.499 Dist. restrs. and SS energy: 0.123 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 408 Temperature: 1.100000 Total energy: -422.342636 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -422.342636 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -422.480150 (E_RNA) where: Base-Base interactions energy: -292.272 where: short stacking energy: -122.833 Base-Backbone interact. energy: -0.310 local terms energy: -129.898718 where: bonds (distance) C4'-P energy: -25.352 bonds (distance) P-C4' energy: -22.538 flat angles C4'-P-C4' energy: -26.453 flat angles P-C4'-P energy: -18.496 tors. eta vs tors. theta energy: -37.060 Dist. restrs. and SS energy: 0.138 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 408 Temperature: 1.150000 Total energy: -387.656581 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -387.656581 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -388.413286 (E_RNA) where: Base-Base interactions energy: -269.492 where: short stacking energy: -115.754 Base-Backbone interact. energy: -0.275 local terms energy: -118.646796 where: bonds (distance) C4'-P energy: -16.989 bonds (distance) P-C4' energy: -18.082 flat angles C4'-P-C4' energy: -26.256 flat angles P-C4'-P energy: -20.833 tors. eta vs tors. theta energy: -36.487 Dist. restrs. and SS energy: 0.757 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 408 Temperature: 1.200000 Total energy: -382.368011 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -382.368011 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -382.936303 (E_RNA) where: Base-Base interactions energy: -256.862 where: short stacking energy: -127.910 Base-Backbone interact. energy: 0.566 local terms energy: -126.640021 where: bonds (distance) C4'-P energy: -20.914 bonds (distance) P-C4' energy: -22.050 flat angles C4'-P-C4' energy: -22.643 flat angles P-C4'-P energy: -22.021 tors. eta vs tors. theta energy: -39.011 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: 8, replica: 5 ===================================== Write number: 408 Temperature: 1.250000 Total energy: -378.489684 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -378.489684 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -378.706460 (E_RNA) where: Base-Base interactions energy: -245.475 where: short stacking energy: -113.542 Base-Backbone interact. energy: -0.502 local terms energy: -132.729175 where: bonds (distance) C4'-P energy: -29.320 bonds (distance) P-C4' energy: -24.736 flat angles C4'-P-C4' energy: -27.419 flat angles P-C4'-P energy: -18.558 tors. eta vs tors. theta energy: -32.696 Dist. restrs. and SS energy: 0.217 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 408 Temperature: 1.300000 Total energy: -360.581252 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -360.581252 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -363.391784 (E_RNA) where: Base-Base interactions energy: -244.315 where: short stacking energy: -115.132 Base-Backbone interact. energy: -0.175 local terms energy: -118.902640 where: bonds (distance) C4'-P energy: -16.357 bonds (distance) P-C4' energy: -24.711 flat angles C4'-P-C4' energy: -28.209 flat angles P-C4'-P energy: -22.122 tors. eta vs tors. theta energy: -27.504 Dist. restrs. and SS energy: 2.811 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 408 Temperature: 1.350000 Total energy: -340.334512 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -340.334512 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -342.803794 (E_RNA) where: Base-Base interactions energy: -237.148 where: short stacking energy: -102.183 Base-Backbone interact. energy: -0.160 local terms energy: -105.495519 where: bonds (distance) C4'-P energy: -14.260 bonds (distance) P-C4' energy: -23.791 flat angles C4'-P-C4' energy: -21.978 flat angles P-C4'-P energy: -16.713 tors. eta vs tors. theta energy: -28.753 Dist. restrs. and SS energy: 2.469 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 409 Temperature: 0.900000 Total energy: -472.343222 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -472.343222 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -472.804581 (E_RNA) where: Base-Base interactions energy: -324.412 where: short stacking energy: -135.298 Base-Backbone interact. energy: -0.468 local terms energy: -147.924235 where: bonds (distance) C4'-P energy: -30.862 bonds (distance) P-C4' energy: -31.633 flat angles C4'-P-C4' energy: -23.726 flat angles P-C4'-P energy: -22.158 tors. eta vs tors. theta energy: -39.546 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: 2, replica: 9 ===================================== Write number: 409 Temperature: 0.950000 Total energy: -456.879901 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -456.879901 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -457.192217 (E_RNA) where: Base-Base interactions energy: -306.563 where: short stacking energy: -137.594 Base-Backbone interact. energy: -0.297 local terms energy: -150.332074 where: bonds (distance) C4'-P energy: -24.936 bonds (distance) P-C4' energy: -29.178 flat angles C4'-P-C4' energy: -30.703 flat angles P-C4'-P energy: -20.935 tors. eta vs tors. theta energy: -44.579 Dist. restrs. and SS energy: 0.312 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 409 Temperature: 1.000000 Total energy: -446.455317 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -446.455317 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -446.528287 (E_RNA) where: Base-Base interactions energy: -315.123 where: short stacking energy: -132.880 Base-Backbone interact. energy: -0.181 local terms energy: -131.224673 where: bonds (distance) C4'-P energy: -21.866 bonds (distance) P-C4' energy: -27.215 flat angles C4'-P-C4' energy: -22.785 flat angles P-C4'-P energy: -23.143 tors. eta vs tors. theta energy: -36.216 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: 2 ===================================== Write number: 409 Temperature: 1.050000 Total energy: -436.507523 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -436.507523 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -436.767670 (E_RNA) where: Base-Base interactions energy: -295.602 where: short stacking energy: -139.392 Base-Backbone interact. energy: -0.125 local terms energy: -141.039772 where: bonds (distance) C4'-P energy: -25.671 bonds (distance) P-C4' energy: -29.174 flat angles C4'-P-C4' energy: -29.108 flat angles P-C4'-P energy: -17.281 tors. eta vs tors. theta energy: -39.806 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: 10 ===================================== Write number: 409 Temperature: 1.100000 Total energy: -423.462007 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -423.462007 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -427.034547 (E_RNA) where: Base-Base interactions energy: -298.537 where: short stacking energy: -133.644 Base-Backbone interact. energy: -0.016 local terms energy: -128.481154 where: bonds (distance) C4'-P energy: -21.845 bonds (distance) P-C4' energy: -24.399 flat angles C4'-P-C4' energy: -22.439 flat angles P-C4'-P energy: -21.827 tors. eta vs tors. theta energy: -37.972 Dist. restrs. and SS energy: 3.573 (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: 6 ===================================== Write number: 409 Temperature: 1.150000 Total energy: -381.970238 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -381.970238 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -382.687282 (E_RNA) where: Base-Base interactions energy: -255.133 where: short stacking energy: -118.937 Base-Backbone interact. energy: -0.262 local terms energy: -127.292446 where: bonds (distance) C4'-P energy: -21.745 bonds (distance) P-C4' energy: -22.410 flat angles C4'-P-C4' energy: -23.774 flat angles P-C4'-P energy: -20.700 tors. eta vs tors. theta energy: -38.663 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: 7, replica: 7 ===================================== Write number: 409 Temperature: 1.200000 Total energy: -402.868103 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -402.868103 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -403.082486 (E_RNA) where: Base-Base interactions energy: -259.606 where: short stacking energy: -136.730 Base-Backbone interact. energy: -0.636 local terms energy: -142.840555 where: bonds (distance) C4'-P energy: -26.197 bonds (distance) P-C4' energy: -24.517 flat angles C4'-P-C4' energy: -30.326 flat angles P-C4'-P energy: -20.651 tors. eta vs tors. theta energy: -41.149 Dist. restrs. and SS energy: 0.214 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 409 Temperature: 1.250000 Total energy: -386.361821 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -386.361821 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -386.927943 (E_RNA) where: Base-Base interactions energy: -253.893 where: short stacking energy: -123.384 Base-Backbone interact. energy: -0.098 local terms energy: -132.936041 where: bonds (distance) C4'-P energy: -28.968 bonds (distance) P-C4' energy: -24.418 flat angles C4'-P-C4' energy: -25.900 flat angles P-C4'-P energy: -19.955 tors. eta vs tors. theta energy: -33.695 Dist. restrs. and SS energy: 0.566 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 409 Temperature: 1.300000 Total energy: -354.632158 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -354.632158 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -355.011376 (E_RNA) where: Base-Base interactions energy: -240.238 where: short stacking energy: -109.442 Base-Backbone interact. energy: 4.001 local terms energy: -118.774779 where: bonds (distance) C4'-P energy: -23.242 bonds (distance) P-C4' energy: -26.823 flat angles C4'-P-C4' energy: -27.057 flat angles P-C4'-P energy: -15.968 tors. eta vs tors. theta energy: -25.684 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: 10, replica: 3 ===================================== Write number: 409 Temperature: 1.350000 Total energy: -334.217089 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -334.217089 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -334.853693 (E_RNA) where: Base-Base interactions energy: -226.837 where: short stacking energy: -100.923 Base-Backbone interact. energy: -0.814 local terms energy: -107.202963 where: bonds (distance) C4'-P energy: -20.643 bonds (distance) P-C4' energy: -28.349 flat angles C4'-P-C4' energy: -21.130 flat angles P-C4'-P energy: -8.682 tors. eta vs tors. theta energy: -28.398 Dist. restrs. and SS energy: 0.637 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 410 Temperature: 0.900000 Total energy: -477.878651 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.878651 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.066928 (E_RNA) where: Base-Base interactions energy: -334.453 where: short stacking energy: -142.693 Base-Backbone interact. energy: -0.417 local terms energy: -143.197763 where: bonds (distance) C4'-P energy: -26.800 bonds (distance) P-C4' energy: -26.112 flat angles C4'-P-C4' energy: -27.707 flat angles P-C4'-P energy: -22.161 tors. eta vs tors. theta energy: -40.417 Dist. restrs. and SS energy: 0.188 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 410 Temperature: 0.950000 Total energy: -458.297251 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -458.297251 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -458.531666 (E_RNA) where: Base-Base interactions energy: -302.622 where: short stacking energy: -149.648 Base-Backbone interact. energy: -0.038 local terms energy: -155.871762 where: bonds (distance) C4'-P energy: -29.085 bonds (distance) P-C4' energy: -25.240 flat angles C4'-P-C4' energy: -31.471 flat angles P-C4'-P energy: -22.886 tors. eta vs tors. theta energy: -47.190 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: 2 ===================================== Write number: 410 Temperature: 1.000000 Total energy: -460.695502 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -460.695502 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -460.873886 (E_RNA) where: Base-Base interactions energy: -315.898 where: short stacking energy: -152.993 Base-Backbone interact. energy: -0.419 local terms energy: -144.557452 where: bonds (distance) C4'-P energy: -25.717 bonds (distance) P-C4' energy: -22.546 flat angles C4'-P-C4' energy: -27.870 flat angles P-C4'-P energy: -24.062 tors. eta vs tors. theta energy: -44.362 Dist. restrs. and SS energy: 0.178 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 410 Temperature: 1.050000 Total energy: -437.112411 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -437.112411 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -437.626324 (E_RNA) where: Base-Base interactions energy: -295.641 where: short stacking energy: -125.931 Base-Backbone interact. energy: -0.846 local terms energy: -141.138908 where: bonds (distance) C4'-P energy: -25.463 bonds (distance) P-C4' energy: -24.059 flat angles C4'-P-C4' energy: -32.379 flat angles P-C4'-P energy: -24.364 tors. eta vs tors. theta energy: -34.874 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: 5, replica: 10 ===================================== Write number: 410 Temperature: 1.100000 Total energy: -437.224842 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -437.224842 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -439.059417 (E_RNA) where: Base-Base interactions energy: -291.345 where: short stacking energy: -129.956 Base-Backbone interact. energy: -0.694 local terms energy: -147.020786 where: bonds (distance) C4'-P energy: -27.090 bonds (distance) P-C4' energy: -26.460 flat angles C4'-P-C4' energy: -26.554 flat angles P-C4'-P energy: -22.616 tors. eta vs tors. theta energy: -44.301 Dist. restrs. and SS energy: 1.835 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 410 Temperature: 1.150000 Total energy: -383.529364 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -383.529364 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -385.077921 (E_RNA) where: Base-Base interactions energy: -252.033 where: short stacking energy: -125.120 Base-Backbone interact. energy: -0.098 local terms energy: -132.947064 where: bonds (distance) C4'-P energy: -26.036 bonds (distance) P-C4' energy: -24.011 flat angles C4'-P-C4' energy: -30.050 flat angles P-C4'-P energy: -19.278 tors. eta vs tors. theta energy: -33.572 Dist. restrs. and SS energy: 1.549 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 410 Temperature: 1.200000 Total energy: -379.817927 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -379.817927 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -380.193877 (E_RNA) where: Base-Base interactions energy: -248.615 where: short stacking energy: -114.944 Base-Backbone interact. energy: -0.671 local terms energy: -130.907575 where: bonds (distance) C4'-P energy: -27.637 bonds (distance) P-C4' energy: -21.200 flat angles C4'-P-C4' energy: -27.436 flat angles P-C4'-P energy: -20.840 tors. eta vs tors. theta energy: -33.795 Dist. restrs. and SS energy: 0.376 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 410 Temperature: 1.250000 Total energy: -377.863551 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -377.863551 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -378.563426 (E_RNA) where: Base-Base interactions energy: -256.892 where: short stacking energy: -117.737 Base-Backbone interact. energy: -0.773 local terms energy: -120.898237 where: bonds (distance) C4'-P energy: -24.623 bonds (distance) P-C4' energy: -23.277 flat angles C4'-P-C4' energy: -24.817 flat angles P-C4'-P energy: -18.074 tors. eta vs tors. theta energy: -30.107 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: 9, replica: 3 ===================================== Write number: 410 Temperature: 1.300000 Total energy: -364.068248 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -364.068248 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -364.271772 (E_RNA) where: Base-Base interactions energy: -259.974 where: short stacking energy: -106.562 Base-Backbone interact. energy: -0.456 local terms energy: -103.841344 where: bonds (distance) C4'-P energy: -19.801 bonds (distance) P-C4' energy: -22.690 flat angles C4'-P-C4' energy: -20.407 flat angles P-C4'-P energy: -14.397 tors. eta vs tors. theta energy: -26.547 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: 410 Temperature: 1.350000 Total energy: -355.194832 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -355.194832 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -355.975644 (E_RNA) where: Base-Base interactions energy: -244.979 where: short stacking energy: -122.382 Base-Backbone interact. energy: 0.054 local terms energy: -111.050589 where: bonds (distance) C4'-P energy: -14.441 bonds (distance) P-C4' energy: -17.901 flat angles C4'-P-C4' energy: -25.575 flat angles P-C4'-P energy: -17.850 tors. eta vs tors. theta energy: -35.284 Dist. restrs. and SS energy: 0.781 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 411 Temperature: 0.900000 Total energy: -484.278028 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.278028 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.281360 (E_RNA) where: Base-Base interactions energy: -336.268 where: short stacking energy: -139.276 Base-Backbone interact. energy: -0.357 local terms energy: -147.655953 where: bonds (distance) C4'-P energy: -23.798 bonds (distance) P-C4' energy: -28.690 flat angles C4'-P-C4' energy: -32.558 flat angles P-C4'-P energy: -20.685 tors. eta vs tors. theta energy: -41.925 Dist. restrs. and SS energy: 0.003 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 411 Temperature: 0.950000 Total energy: -465.547972 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -465.547972 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -465.953000 (E_RNA) where: Base-Base interactions energy: -312.093 where: short stacking energy: -154.740 Base-Backbone interact. energy: -0.000 local terms energy: -153.860062 where: bonds (distance) C4'-P energy: -26.398 bonds (distance) P-C4' energy: -26.598 flat angles C4'-P-C4' energy: -29.604 flat angles P-C4'-P energy: -25.680 tors. eta vs tors. theta energy: -45.580 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: 9 ===================================== Write number: 411 Temperature: 1.000000 Total energy: -455.351365 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -455.351365 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -455.413845 (E_RNA) where: Base-Base interactions energy: -309.841 where: short stacking energy: -149.899 Base-Backbone interact. energy: -0.610 local terms energy: -144.962768 where: bonds (distance) C4'-P energy: -25.024 bonds (distance) P-C4' energy: -27.868 flat angles C4'-P-C4' energy: -27.267 flat angles P-C4'-P energy: -22.262 tors. eta vs tors. theta energy: -42.543 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: 10 ===================================== Write number: 411 Temperature: 1.050000 Total energy: -445.932027 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -445.932027 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -446.142671 (E_RNA) where: Base-Base interactions energy: -308.327 where: short stacking energy: -131.654 Base-Backbone interact. energy: -0.551 local terms energy: -137.264520 where: bonds (distance) C4'-P energy: -19.343 bonds (distance) P-C4' energy: -24.623 flat angles C4'-P-C4' energy: -34.029 flat angles P-C4'-P energy: -22.869 tors. eta vs tors. theta energy: -36.401 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: 8 ===================================== Write number: 411 Temperature: 1.100000 Total energy: -441.506805 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -441.506805 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -442.846554 (E_RNA) where: Base-Base interactions energy: -306.317 where: short stacking energy: -134.706 Base-Backbone interact. energy: 1.043 local terms energy: -137.572279 where: bonds (distance) C4'-P energy: -22.346 bonds (distance) P-C4' energy: -27.464 flat angles C4'-P-C4' energy: -29.449 flat angles P-C4'-P energy: -15.719 tors. eta vs tors. theta energy: -42.595 Dist. restrs. and SS energy: 1.340 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 411 Temperature: 1.150000 Total energy: -417.480663 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -417.480663 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -418.863951 (E_RNA) where: Base-Base interactions energy: -286.893 where: short stacking energy: -132.428 Base-Backbone interact. energy: -0.566 local terms energy: -131.404729 where: bonds (distance) C4'-P energy: -18.893 bonds (distance) P-C4' energy: -30.147 flat angles C4'-P-C4' energy: -27.078 flat angles P-C4'-P energy: -15.216 tors. eta vs tors. theta energy: -40.070 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: 7, replica: 6 ===================================== Write number: 411 Temperature: 1.200000 Total energy: -390.705656 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -390.705656 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -393.441067 (E_RNA) where: Base-Base interactions energy: -267.073 where: short stacking energy: -128.223 Base-Backbone interact. energy: -0.118 local terms energy: -126.250666 where: bonds (distance) C4'-P energy: -19.581 bonds (distance) P-C4' energy: -21.190 flat angles C4'-P-C4' energy: -27.442 flat angles P-C4'-P energy: -17.061 tors. eta vs tors. theta energy: -40.976 Dist. restrs. and SS energy: 2.735 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 411 Temperature: 1.250000 Total energy: -386.779252 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -386.779252 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -388.178616 (E_RNA) where: Base-Base interactions energy: -262.921 where: short stacking energy: -118.183 Base-Backbone interact. energy: -0.043 local terms energy: -125.215085 where: bonds (distance) C4'-P energy: -27.239 bonds (distance) P-C4' energy: -22.879 flat angles C4'-P-C4' energy: -25.034 flat angles P-C4'-P energy: -14.558 tors. eta vs tors. theta energy: -35.505 Dist. restrs. and SS energy: 1.399 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 411 Temperature: 1.300000 Total energy: -359.218243 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -359.218243 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -361.173884 (E_RNA) where: Base-Base interactions energy: -242.641 where: short stacking energy: -111.976 Base-Backbone interact. energy: -0.168 local terms energy: -118.365106 where: bonds (distance) C4'-P energy: -17.411 bonds (distance) P-C4' energy: -25.842 flat angles C4'-P-C4' energy: -28.738 flat angles P-C4'-P energy: -15.953 tors. eta vs tors. theta energy: -30.421 Dist. restrs. and SS energy: 1.956 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 411 Temperature: 1.350000 Total energy: -368.901435 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -368.901435 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -369.144069 (E_RNA) where: Base-Base interactions energy: -260.425 where: short stacking energy: -113.431 Base-Backbone interact. energy: -0.638 local terms energy: -108.080965 where: bonds (distance) C4'-P energy: -15.581 bonds (distance) P-C4' energy: -22.211 flat angles C4'-P-C4' energy: -25.929 flat angles P-C4'-P energy: -16.313 tors. eta vs tors. theta energy: -28.047 Dist. restrs. and SS energy: 0.243 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 412 Temperature: 0.900000 Total energy: -477.909802 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.909802 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.927701 (E_RNA) where: Base-Base interactions energy: -321.331 where: short stacking energy: -140.373 Base-Backbone interact. energy: -1.866 local terms energy: -154.730823 where: bonds (distance) C4'-P energy: -31.797 bonds (distance) P-C4' energy: -23.207 flat angles C4'-P-C4' energy: -33.481 flat angles P-C4'-P energy: -25.547 tors. eta vs tors. theta energy: -40.698 Dist. restrs. and SS energy: 0.018 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 412 Temperature: 0.950000 Total energy: -448.058055 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -448.058055 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -448.239298 (E_RNA) where: Base-Base interactions energy: -301.936 where: short stacking energy: -147.910 Base-Backbone interact. energy: -0.011 local terms energy: -146.292743 where: bonds (distance) C4'-P energy: -25.100 bonds (distance) P-C4' energy: -24.017 flat angles C4'-P-C4' energy: -31.593 flat angles P-C4'-P energy: -22.061 tors. eta vs tors. theta energy: -43.522 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: 9 ===================================== Write number: 412 Temperature: 1.000000 Total energy: -441.373556 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -441.373556 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -441.532113 (E_RNA) where: Base-Base interactions energy: -299.005 where: short stacking energy: -138.329 Base-Backbone interact. energy: -0.016 local terms energy: -142.511828 where: bonds (distance) C4'-P energy: -26.404 bonds (distance) P-C4' energy: -26.534 flat angles C4'-P-C4' energy: -29.246 flat angles P-C4'-P energy: -18.082 tors. eta vs tors. theta energy: -42.245 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: 10 ===================================== Write number: 412 Temperature: 1.050000 Total energy: -450.777513 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -450.777513 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -450.857477 (E_RNA) where: Base-Base interactions energy: -311.911 where: short stacking energy: -151.281 Base-Backbone interact. energy: 0.025 local terms energy: -138.971858 where: bonds (distance) C4'-P energy: -23.277 bonds (distance) P-C4' energy: -20.669 flat angles C4'-P-C4' energy: -31.681 flat angles P-C4'-P energy: -19.748 tors. eta vs tors. theta energy: -43.598 Dist. restrs. and SS energy: 0.080 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 412 Temperature: 1.100000 Total energy: -437.451816 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -437.451816 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -437.708473 (E_RNA) where: Base-Base interactions energy: -304.693 where: short stacking energy: -140.951 Base-Backbone interact. energy: 2.149 local terms energy: -135.164287 where: bonds (distance) C4'-P energy: -19.490 bonds (distance) P-C4' energy: -23.432 flat angles C4'-P-C4' energy: -30.609 flat angles P-C4'-P energy: -18.850 tors. eta vs tors. theta energy: -42.784 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: 7 ===================================== Write number: 412 Temperature: 1.150000 Total energy: -421.063306 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -421.063306 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -421.204322 (E_RNA) where: Base-Base interactions energy: -282.161 where: short stacking energy: -125.769 Base-Backbone interact. energy: -0.148 local terms energy: -138.895034 where: bonds (distance) C4'-P energy: -21.700 bonds (distance) P-C4' energy: -26.489 flat angles C4'-P-C4' energy: -29.254 flat angles P-C4'-P energy: -21.348 tors. eta vs tors. theta energy: -40.105 Dist. restrs. and SS energy: 0.141 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 412 Temperature: 1.200000 Total energy: -426.743667 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -426.743667 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -428.474893 (E_RNA) where: Base-Base interactions energy: -297.598 where: short stacking energy: -124.345 Base-Backbone interact. energy: -0.805 local terms energy: -130.071268 where: bonds (distance) C4'-P energy: -17.194 bonds (distance) P-C4' energy: -25.347 flat angles C4'-P-C4' energy: -21.571 flat angles P-C4'-P energy: -23.433 tors. eta vs tors. theta energy: -42.525 Dist. restrs. and SS energy: 1.731 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 412 Temperature: 1.250000 Total energy: -374.889705 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -374.889705 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -375.268435 (E_RNA) where: Base-Base interactions energy: -248.731 where: short stacking energy: -112.223 Base-Backbone interact. energy: -0.765 local terms energy: -125.772534 where: bonds (distance) C4'-P energy: -11.766 bonds (distance) P-C4' energy: -30.183 flat angles C4'-P-C4' energy: -30.421 flat angles P-C4'-P energy: -19.586 tors. eta vs tors. theta energy: -33.818 Dist. restrs. and SS energy: 0.379 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 412 Temperature: 1.300000 Total energy: -346.723736 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -346.723736 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -347.561475 (E_RNA) where: Base-Base interactions energy: -223.042 where: short stacking energy: -108.209 Base-Backbone interact. energy: -0.741 local terms energy: -123.778105 where: bonds (distance) C4'-P energy: -24.583 bonds (distance) P-C4' energy: -29.040 flat angles C4'-P-C4' energy: -22.600 flat angles P-C4'-P energy: -15.318 tors. eta vs tors. theta energy: -32.237 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: 10, replica: 5 ===================================== Write number: 412 Temperature: 1.350000 Total energy: -338.342102 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -338.342102 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -340.558830 (E_RNA) where: Base-Base interactions energy: -228.675 where: short stacking energy: -96.770 Base-Backbone interact. energy: -0.194 local terms energy: -111.690028 where: bonds (distance) C4'-P energy: -28.817 bonds (distance) P-C4' energy: -22.292 flat angles C4'-P-C4' energy: -27.725 flat angles P-C4'-P energy: -7.261 tors. eta vs tors. theta energy: -25.594 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: 1, replica: 4 ===================================== Write number: 413 Temperature: 0.900000 Total energy: -480.151340 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.151340 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.252259 (E_RNA) where: Base-Base interactions energy: -324.228 where: short stacking energy: -143.184 Base-Backbone interact. energy: -0.612 local terms energy: -155.412458 where: bonds (distance) C4'-P energy: -27.657 bonds (distance) P-C4' energy: -29.592 flat angles C4'-P-C4' energy: -31.083 flat angles P-C4'-P energy: -26.928 tors. eta vs tors. theta energy: -40.152 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: 2 ===================================== Write number: 413 Temperature: 0.950000 Total energy: -470.327960 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -470.327960 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -471.828085 (E_RNA) where: Base-Base interactions energy: -338.276 where: short stacking energy: -151.749 Base-Backbone interact. energy: -0.447 local terms energy: -133.105024 where: bonds (distance) C4'-P energy: -22.339 bonds (distance) P-C4' energy: -25.478 flat angles C4'-P-C4' energy: -28.301 flat angles P-C4'-P energy: -20.328 tors. eta vs tors. theta energy: -36.659 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: 3, replica: 9 ===================================== Write number: 413 Temperature: 1.000000 Total energy: -451.402876 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -451.402876 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -452.000880 (E_RNA) where: Base-Base interactions energy: -299.952 where: short stacking energy: -138.839 Base-Backbone interact. energy: -0.527 local terms energy: -151.521777 where: bonds (distance) C4'-P energy: -27.321 bonds (distance) P-C4' energy: -29.331 flat angles C4'-P-C4' energy: -27.617 flat angles P-C4'-P energy: -20.248 tors. eta vs tors. theta energy: -47.005 Dist. restrs. and SS energy: 0.598 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 413 Temperature: 1.050000 Total energy: -435.445146 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -435.445146 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -436.789757 (E_RNA) where: Base-Base interactions energy: -300.803 where: short stacking energy: -136.440 Base-Backbone interact. energy: 0.116 local terms energy: -136.101998 where: bonds (distance) C4'-P energy: -27.060 bonds (distance) P-C4' energy: -23.799 flat angles C4'-P-C4' energy: -25.104 flat angles P-C4'-P energy: -20.579 tors. eta vs tors. theta energy: -39.560 Dist. restrs. and SS energy: 1.345 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 413 Temperature: 1.100000 Total energy: -432.130067 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -432.130067 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -432.387641 (E_RNA) where: Base-Base interactions energy: -286.804 where: short stacking energy: -135.037 Base-Backbone interact. energy: -0.159 local terms energy: -145.424568 where: bonds (distance) C4'-P energy: -24.113 bonds (distance) P-C4' energy: -27.122 flat angles C4'-P-C4' energy: -30.584 flat angles P-C4'-P energy: -21.311 tors. eta vs tors. theta energy: -42.294 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: 1 ===================================== Write number: 413 Temperature: 1.150000 Total energy: -426.163647 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -426.163647 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -426.635661 (E_RNA) where: Base-Base interactions energy: -288.178 where: short stacking energy: -129.140 Base-Backbone interact. energy: -0.122 local terms energy: -138.335503 where: bonds (distance) C4'-P energy: -26.573 bonds (distance) P-C4' energy: -22.327 flat angles C4'-P-C4' energy: -27.402 flat angles P-C4'-P energy: -18.696 tors. eta vs tors. theta energy: -43.338 Dist. restrs. and SS energy: 0.472 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 413 Temperature: 1.200000 Total energy: -410.466823 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -410.466823 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -410.787411 (E_RNA) where: Base-Base interactions energy: -276.193 where: short stacking energy: -126.336 Base-Backbone interact. energy: -0.339 local terms energy: -134.255351 where: bonds (distance) C4'-P energy: -28.151 bonds (distance) P-C4' energy: -19.923 flat angles C4'-P-C4' energy: -26.778 flat angles P-C4'-P energy: -19.594 tors. eta vs tors. theta energy: -39.809 Dist. restrs. and SS energy: 0.321 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 413 Temperature: 1.250000 Total energy: -355.218726 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -355.218726 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -355.738309 (E_RNA) where: Base-Base interactions energy: -239.037 where: short stacking energy: -104.416 Base-Backbone interact. energy: -0.460 local terms energy: -116.241224 where: bonds (distance) C4'-P energy: -25.682 bonds (distance) P-C4' energy: -20.786 flat angles C4'-P-C4' energy: -25.156 flat angles P-C4'-P energy: -14.061 tors. eta vs tors. theta energy: -30.555 Dist. restrs. and SS energy: 0.520 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 413 Temperature: 1.300000 Total energy: -357.738018 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -357.738018 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -358.134931 (E_RNA) where: Base-Base interactions energy: -252.513 where: short stacking energy: -118.536 Base-Backbone interact. energy: -0.323 local terms energy: -105.298657 where: bonds (distance) C4'-P energy: -19.883 bonds (distance) P-C4' energy: -18.243 flat angles C4'-P-C4' energy: -26.021 flat angles P-C4'-P energy: -12.686 tors. eta vs tors. theta energy: -28.466 Dist. restrs. and SS energy: 0.397 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 413 Temperature: 1.350000 Total energy: -351.953795 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -351.953795 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -352.053168 (E_RNA) where: Base-Base interactions energy: -233.094 where: short stacking energy: -100.784 Base-Backbone interact. energy: -0.586 local terms energy: -118.372390 where: bonds (distance) C4'-P energy: -22.785 bonds (distance) P-C4' energy: -23.470 flat angles C4'-P-C4' energy: -22.565 flat angles P-C4'-P energy: -20.883 tors. eta vs tors. theta energy: -28.669 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: 2 ===================================== Write number: 414 Temperature: 0.900000 Total energy: -486.428615 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.428615 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.557384 (E_RNA) where: Base-Base interactions energy: -337.201 where: short stacking energy: -145.837 Base-Backbone interact. energy: -0.299 local terms energy: -149.058001 where: bonds (distance) C4'-P energy: -24.739 bonds (distance) P-C4' energy: -28.432 flat angles C4'-P-C4' energy: -32.091 flat angles P-C4'-P energy: -22.908 tors. eta vs tors. theta energy: -40.889 Dist. restrs. and SS energy: 0.129 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 414 Temperature: 0.950000 Total energy: -467.227303 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -467.227303 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -467.727076 (E_RNA) where: Base-Base interactions energy: -325.399 where: short stacking energy: -138.128 Base-Backbone interact. energy: -0.715 local terms energy: -141.612654 where: bonds (distance) C4'-P energy: -27.979 bonds (distance) P-C4' energy: -26.181 flat angles C4'-P-C4' energy: -29.855 flat angles P-C4'-P energy: -16.374 tors. eta vs tors. theta energy: -41.224 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: 3, replica: 10 ===================================== Write number: 414 Temperature: 1.000000 Total energy: -444.212281 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -444.212281 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -444.609276 (E_RNA) where: Base-Base interactions energy: -303.980 where: short stacking energy: -140.144 Base-Backbone interact. energy: -0.104 local terms energy: -140.525962 where: bonds (distance) C4'-P energy: -30.567 bonds (distance) P-C4' energy: -23.129 flat angles C4'-P-C4' energy: -30.491 flat angles P-C4'-P energy: -14.609 tors. eta vs tors. theta energy: -41.731 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: 4, replica: 9 ===================================== Write number: 414 Temperature: 1.050000 Total energy: -439.165914 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -439.165914 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -439.486655 (E_RNA) where: Base-Base interactions energy: -296.392 where: short stacking energy: -146.592 Base-Backbone interact. energy: -0.015 local terms energy: -143.079868 where: bonds (distance) C4'-P energy: -23.282 bonds (distance) P-C4' energy: -24.930 flat angles C4'-P-C4' energy: -29.127 flat angles P-C4'-P energy: -22.082 tors. eta vs tors. theta energy: -43.659 Dist. restrs. and SS energy: 0.321 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 414 Temperature: 1.100000 Total energy: -437.123931 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -437.123931 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -437.218555 (E_RNA) where: Base-Base interactions energy: -290.686 where: short stacking energy: -127.816 Base-Backbone interact. energy: -0.310 local terms energy: -146.221979 where: bonds (distance) C4'-P energy: -25.214 bonds (distance) P-C4' energy: -31.371 flat angles C4'-P-C4' energy: -29.392 flat angles P-C4'-P energy: -18.923 tors. eta vs tors. theta energy: -41.322 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: 1 ===================================== Write number: 414 Temperature: 1.150000 Total energy: -424.095142 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -424.095142 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -424.571786 (E_RNA) where: Base-Base interactions energy: -293.103 where: short stacking energy: -118.984 Base-Backbone interact. energy: -0.845 local terms energy: -130.623810 where: bonds (distance) C4'-P energy: -22.928 bonds (distance) P-C4' energy: -29.794 flat angles C4'-P-C4' energy: -24.110 flat angles P-C4'-P energy: -19.227 tors. eta vs tors. theta energy: -34.565 Dist. restrs. and SS energy: 0.477 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 414 Temperature: 1.200000 Total energy: -388.234492 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -388.234492 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -388.382394 (E_RNA) where: Base-Base interactions energy: -262.555 where: short stacking energy: -118.811 Base-Backbone interact. energy: 0.348 local terms energy: -126.175401 where: bonds (distance) C4'-P energy: -23.567 bonds (distance) P-C4' energy: -23.582 flat angles C4'-P-C4' energy: -27.626 flat angles P-C4'-P energy: -18.126 tors. eta vs tors. theta energy: -33.275 Dist. restrs. and SS energy: 0.148 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 414 Temperature: 1.250000 Total energy: -356.073823 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -356.073823 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -358.036226 (E_RNA) where: Base-Base interactions energy: -245.121 where: short stacking energy: -102.431 Base-Backbone interact. energy: 1.877 local terms energy: -114.792861 where: bonds (distance) C4'-P energy: -19.529 bonds (distance) P-C4' energy: -20.868 flat angles C4'-P-C4' energy: -25.450 flat angles P-C4'-P energy: -16.830 tors. eta vs tors. theta energy: -32.117 Dist. restrs. and SS energy: 1.962 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 414 Temperature: 1.300000 Total energy: -353.318729 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -353.318729 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -354.337987 (E_RNA) where: Base-Base interactions energy: -228.991 where: short stacking energy: -112.592 Base-Backbone interact. energy: -0.024 local terms energy: -125.323157 where: bonds (distance) C4'-P energy: -26.820 bonds (distance) P-C4' energy: -29.682 flat angles C4'-P-C4' energy: -23.775 flat angles P-C4'-P energy: -13.600 tors. eta vs tors. theta energy: -31.446 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: 10, replica: 6 ===================================== Write number: 414 Temperature: 1.350000 Total energy: -347.978353 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -347.978353 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -348.456737 (E_RNA) where: Base-Base interactions energy: -228.247 where: short stacking energy: -95.629 Base-Backbone interact. energy: -0.346 local terms energy: -119.863888 where: bonds (distance) C4'-P energy: -30.237 bonds (distance) P-C4' energy: -25.253 flat angles C4'-P-C4' energy: -24.657 flat angles P-C4'-P energy: -10.982 tors. eta vs tors. theta energy: -28.735 Dist. restrs. and SS energy: 0.478 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 415 Temperature: 0.900000 Total energy: -477.361261 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.361261 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.411187 (E_RNA) where: Base-Base interactions energy: -327.934 where: short stacking energy: -140.548 Base-Backbone interact. energy: -0.386 local terms energy: -149.090434 where: bonds (distance) C4'-P energy: -24.419 bonds (distance) P-C4' energy: -30.928 flat angles C4'-P-C4' energy: -30.683 flat angles P-C4'-P energy: -22.125 tors. eta vs tors. theta energy: -40.935 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: 4 ===================================== Write number: 415 Temperature: 0.950000 Total energy: -475.739474 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -475.739474 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -476.255535 (E_RNA) where: Base-Base interactions energy: -325.859 where: short stacking energy: -136.033 Base-Backbone interact. energy: -0.260 local terms energy: -150.136660 where: bonds (distance) C4'-P energy: -25.766 bonds (distance) P-C4' energy: -31.049 flat angles C4'-P-C4' energy: -32.021 flat angles P-C4'-P energy: -21.928 tors. eta vs tors. theta energy: -39.373 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: 3, replica: 10 ===================================== Write number: 415 Temperature: 1.000000 Total energy: -454.955577 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -454.955577 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -455.074291 (E_RNA) where: Base-Base interactions energy: -302.923 where: short stacking energy: -146.087 Base-Backbone interact. energy: -0.206 local terms energy: -151.945350 where: bonds (distance) C4'-P energy: -27.297 bonds (distance) P-C4' energy: -22.622 flat angles C4'-P-C4' energy: -30.026 flat angles P-C4'-P energy: -24.881 tors. eta vs tors. theta energy: -47.119 Dist. restrs. and SS energy: 0.119 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 415 Temperature: 1.050000 Total energy: -447.340193 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -447.340193 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -447.470359 (E_RNA) where: Base-Base interactions energy: -301.413 where: short stacking energy: -127.669 Base-Backbone interact. energy: -0.575 local terms energy: -145.482668 where: bonds (distance) C4'-P energy: -25.665 bonds (distance) P-C4' energy: -28.758 flat angles C4'-P-C4' energy: -31.753 flat angles P-C4'-P energy: -21.628 tors. eta vs tors. theta energy: -37.678 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: 9 ===================================== Write number: 415 Temperature: 1.100000 Total energy: -441.456170 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -441.456170 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -441.813293 (E_RNA) where: Base-Base interactions energy: -289.179 where: short stacking energy: -141.178 Base-Backbone interact. energy: -0.161 local terms energy: -152.473239 where: bonds (distance) C4'-P energy: -27.634 bonds (distance) P-C4' energy: -26.452 flat angles C4'-P-C4' energy: -28.261 flat angles P-C4'-P energy: -24.422 tors. eta vs tors. theta energy: -45.704 Dist. restrs. and SS energy: 0.357 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 415 Temperature: 1.150000 Total energy: -442.109407 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -442.109407 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -442.158476 (E_RNA) where: Base-Base interactions energy: -314.471 where: short stacking energy: -132.463 Base-Backbone interact. energy: -0.200 local terms energy: -127.487473 where: bonds (distance) C4'-P energy: -27.496 bonds (distance) P-C4' energy: -23.730 flat angles C4'-P-C4' energy: -23.704 flat angles P-C4'-P energy: -14.185 tors. eta vs tors. theta energy: -38.373 Dist. restrs. and SS energy: 0.049 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 415 Temperature: 1.200000 Total energy: -415.241681 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -415.241681 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -417.595749 (E_RNA) where: Base-Base interactions energy: -284.795 where: short stacking energy: -121.277 Base-Backbone interact. energy: 1.516 local terms energy: -134.316548 where: bonds (distance) C4'-P energy: -23.054 bonds (distance) P-C4' energy: -24.349 flat angles C4'-P-C4' energy: -29.325 flat angles P-C4'-P energy: -18.637 tors. eta vs tors. theta energy: -38.952 Dist. restrs. and SS energy: 2.354 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 415 Temperature: 1.250000 Total energy: -370.710765 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -370.710765 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -370.929487 (E_RNA) where: Base-Base interactions energy: -252.813 where: short stacking energy: -116.276 Base-Backbone interact. energy: 0.930 local terms energy: -119.047345 where: bonds (distance) C4'-P energy: -24.849 bonds (distance) P-C4' energy: -23.184 flat angles C4'-P-C4' energy: -26.640 flat angles P-C4'-P energy: -14.606 tors. eta vs tors. theta energy: -29.770 Dist. restrs. and SS energy: 0.219 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 415 Temperature: 1.300000 Total energy: -347.776858 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -347.776858 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -348.217591 (E_RNA) where: Base-Base interactions energy: -228.744 where: short stacking energy: -110.402 Base-Backbone interact. energy: 0.649 local terms energy: -120.123079 where: bonds (distance) C4'-P energy: -24.121 bonds (distance) P-C4' energy: -23.635 flat angles C4'-P-C4' energy: -21.867 flat angles P-C4'-P energy: -14.842 tors. eta vs tors. theta energy: -35.659 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: 6 ===================================== Write number: 415 Temperature: 1.350000 Total energy: -328.472110 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -328.472110 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -329.118805 (E_RNA) where: Base-Base interactions energy: -221.902 where: short stacking energy: -99.942 Base-Backbone interact. energy: -0.620 local terms energy: -106.596608 where: bonds (distance) C4'-P energy: -20.593 bonds (distance) P-C4' energy: -26.712 flat angles C4'-P-C4' energy: -21.810 flat angles P-C4'-P energy: -16.672 tors. eta vs tors. theta energy: -20.809 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: 416 Temperature: 0.900000 Total energy: -478.789376 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -478.789376 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.124050 (E_RNA) where: Base-Base interactions energy: -332.588 where: short stacking energy: -140.941 Base-Backbone interact. energy: -0.538 local terms energy: -145.998462 where: bonds (distance) C4'-P energy: -27.496 bonds (distance) P-C4' energy: -29.999 flat angles C4'-P-C4' energy: -25.517 flat angles P-C4'-P energy: -21.405 tors. eta vs tors. theta energy: -41.581 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: 2, replica: 4 ===================================== Write number: 416 Temperature: 0.950000 Total energy: -458.197631 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -458.197631 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -458.402743 (E_RNA) where: Base-Base interactions energy: -317.805 where: short stacking energy: -131.426 Base-Backbone interact. energy: -0.724 local terms energy: -139.873680 where: bonds (distance) C4'-P energy: -24.909 bonds (distance) P-C4' energy: -27.806 flat angles C4'-P-C4' energy: -30.335 flat angles P-C4'-P energy: -20.531 tors. eta vs tors. theta energy: -36.293 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: 8 ===================================== Write number: 416 Temperature: 1.000000 Total energy: -462.316034 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -462.316034 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -462.385492 (E_RNA) where: Base-Base interactions energy: -322.043 where: short stacking energy: -144.384 Base-Backbone interact. energy: -0.070 local terms energy: -140.272883 where: bonds (distance) C4'-P energy: -25.899 bonds (distance) P-C4' energy: -27.597 flat angles C4'-P-C4' energy: -27.472 flat angles P-C4'-P energy: -20.049 tors. eta vs tors. theta energy: -39.256 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: 416 Temperature: 1.050000 Total energy: -437.974839 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -437.974839 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -438.028323 (E_RNA) where: Base-Base interactions energy: -296.399 where: short stacking energy: -139.406 Base-Backbone interact. energy: -0.780 local terms energy: -140.848695 where: bonds (distance) C4'-P energy: -30.281 bonds (distance) P-C4' energy: -23.933 flat angles C4'-P-C4' energy: -24.835 flat angles P-C4'-P energy: -17.681 tors. eta vs tors. theta energy: -44.119 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: 1 ===================================== Write number: 416 Temperature: 1.100000 Total energy: -451.883961 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -451.883961 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -451.952783 (E_RNA) where: Base-Base interactions energy: -325.971 where: short stacking energy: -133.550 Base-Backbone interact. energy: -0.068 local terms energy: -125.913893 where: bonds (distance) C4'-P energy: -21.824 bonds (distance) P-C4' energy: -20.679 flat angles C4'-P-C4' energy: -30.569 flat angles P-C4'-P energy: -15.150 tors. eta vs tors. theta energy: -37.693 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: 9 ===================================== Write number: 416 Temperature: 1.150000 Total energy: -422.789592 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -422.789592 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -425.463544 (E_RNA) where: Base-Base interactions energy: -291.063 where: short stacking energy: -147.324 Base-Backbone interact. energy: -0.105 local terms energy: -134.295587 where: bonds (distance) C4'-P energy: -20.846 bonds (distance) P-C4' energy: -24.916 flat angles C4'-P-C4' energy: -27.515 flat angles P-C4'-P energy: -17.673 tors. eta vs tors. theta energy: -43.345 Dist. restrs. and SS energy: 2.674 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 416 Temperature: 1.200000 Total energy: -416.931577 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -416.931577 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -417.641440 (E_RNA) where: Base-Base interactions energy: -292.218 where: short stacking energy: -128.620 Base-Backbone interact. energy: 0.490 local terms energy: -125.913354 where: bonds (distance) C4'-P energy: -20.325 bonds (distance) P-C4' energy: -22.729 flat angles C4'-P-C4' energy: -24.294 flat angles P-C4'-P energy: -21.963 tors. eta vs tors. theta energy: -36.603 Dist. restrs. and SS energy: 0.710 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 416 Temperature: 1.250000 Total energy: -362.122450 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -362.122450 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -365.307450 (E_RNA) where: Base-Base interactions energy: -238.427 where: short stacking energy: -104.407 Base-Backbone interact. energy: -0.232 local terms energy: -126.648340 where: bonds (distance) C4'-P energy: -26.372 bonds (distance) P-C4' energy: -28.239 flat angles C4'-P-C4' energy: -28.784 flat angles P-C4'-P energy: -15.972 tors. eta vs tors. theta energy: -27.281 Dist. restrs. and SS energy: 3.185 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 416 Temperature: 1.300000 Total energy: -361.670248 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -361.670248 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -362.018246 (E_RNA) where: Base-Base interactions energy: -248.641 where: short stacking energy: -111.188 Base-Backbone interact. energy: 0.923 local terms energy: -114.300237 where: bonds (distance) C4'-P energy: -16.869 bonds (distance) P-C4' energy: -18.736 flat angles C4'-P-C4' energy: -26.652 flat angles P-C4'-P energy: -19.315 tors. eta vs tors. theta energy: -32.728 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: 416 Temperature: 1.350000 Total energy: -345.373712 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -345.373712 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -345.579116 (E_RNA) where: Base-Base interactions energy: -229.350 where: short stacking energy: -111.754 Base-Backbone interact. energy: 1.217 local terms energy: -117.446319 where: bonds (distance) C4'-P energy: -24.682 bonds (distance) P-C4' energy: -24.917 flat angles C4'-P-C4' energy: -23.563 flat angles P-C4'-P energy: -16.158 tors. eta vs tors. theta energy: -28.127 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: 2 ===================================== Write number: 417 Temperature: 0.900000 Total energy: -480.562038 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.562038 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.562038 (E_RNA) where: Base-Base interactions energy: -335.135 where: short stacking energy: -139.803 Base-Backbone interact. energy: -0.634 local terms energy: -144.793467 where: bonds (distance) C4'-P energy: -27.570 bonds (distance) P-C4' energy: -28.233 flat angles C4'-P-C4' energy: -28.044 flat angles P-C4'-P energy: -20.390 tors. eta vs tors. theta energy: -40.556 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 417 Temperature: 0.950000 Total energy: -469.679401 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -469.679401 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -469.887437 (E_RNA) where: Base-Base interactions energy: -329.994 where: short stacking energy: -141.056 Base-Backbone interact. energy: -0.526 local terms energy: -139.367080 where: bonds (distance) C4'-P energy: -23.873 bonds (distance) P-C4' energy: -18.502 flat angles C4'-P-C4' energy: -29.753 flat angles P-C4'-P energy: -24.543 tors. eta vs tors. theta energy: -42.696 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: 3, replica: 4 ===================================== Write number: 417 Temperature: 1.000000 Total energy: -461.126708 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -461.126708 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -461.354699 (E_RNA) where: Base-Base interactions energy: -319.084 where: short stacking energy: -135.361 Base-Backbone interact. energy: -0.433 local terms energy: -141.838493 where: bonds (distance) C4'-P energy: -25.938 bonds (distance) P-C4' energy: -29.782 flat angles C4'-P-C4' energy: -29.468 flat angles P-C4'-P energy: -19.408 tors. eta vs tors. theta energy: -37.243 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: 4, replica: 10 ===================================== Write number: 417 Temperature: 1.050000 Total energy: -425.064859 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -425.064859 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -425.242003 (E_RNA) where: Base-Base interactions energy: -289.158 where: short stacking energy: -125.144 Base-Backbone interact. energy: -0.356 local terms energy: -135.728575 where: bonds (distance) C4'-P energy: -21.664 bonds (distance) P-C4' energy: -23.430 flat angles C4'-P-C4' energy: -26.161 flat angles P-C4'-P energy: -23.410 tors. eta vs tors. theta energy: -41.062 Dist. restrs. and SS energy: 0.177 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 417 Temperature: 1.100000 Total energy: -449.524827 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -449.524827 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -449.905236 (E_RNA) where: Base-Base interactions energy: -311.803 where: short stacking energy: -126.524 Base-Backbone interact. energy: -0.927 local terms energy: -137.174913 where: bonds (distance) C4'-P energy: -22.817 bonds (distance) P-C4' energy: -29.981 flat angles C4'-P-C4' energy: -27.942 flat angles P-C4'-P energy: -19.556 tors. eta vs tors. theta energy: -36.878 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: 6, replica: 9 ===================================== Write number: 417 Temperature: 1.150000 Total energy: -417.927262 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -417.927262 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -418.593268 (E_RNA) where: Base-Base interactions energy: -287.179 where: short stacking energy: -124.160 Base-Backbone interact. energy: -0.339 local terms energy: -131.075049 where: bonds (distance) C4'-P energy: -24.130 bonds (distance) P-C4' energy: -16.309 flat angles C4'-P-C4' energy: -29.564 flat angles P-C4'-P energy: -16.568 tors. eta vs tors. theta energy: -44.505 Dist. restrs. and SS energy: 0.666 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 417 Temperature: 1.200000 Total energy: -377.563489 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -377.563489 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -377.681991 (E_RNA) where: Base-Base interactions energy: -252.727 where: short stacking energy: -113.859 Base-Backbone interact. energy: -0.225 local terms energy: -124.729445 where: bonds (distance) C4'-P energy: -17.070 bonds (distance) P-C4' energy: -23.671 flat angles C4'-P-C4' energy: -26.682 flat angles P-C4'-P energy: -22.061 tors. eta vs tors. theta energy: -35.246 Dist. restrs. and SS energy: 0.119 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 417 Temperature: 1.250000 Total energy: -384.239796 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -384.239796 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -385.177887 (E_RNA) where: Base-Base interactions energy: -256.564 where: short stacking energy: -122.253 Base-Backbone interact. energy: -0.032 local terms energy: -128.581129 where: bonds (distance) C4'-P energy: -23.771 bonds (distance) P-C4' energy: -27.889 flat angles C4'-P-C4' energy: -20.731 flat angles P-C4'-P energy: -22.092 tors. eta vs tors. theta energy: -34.099 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: 9, replica: 3 ===================================== Write number: 417 Temperature: 1.300000 Total energy: -348.786882 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -348.786882 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -349.184543 (E_RNA) where: Base-Base interactions energy: -233.310 where: short stacking energy: -104.839 Base-Backbone interact. energy: -0.334 local terms energy: -115.540577 where: bonds (distance) C4'-P energy: -17.998 bonds (distance) P-C4' energy: -30.052 flat angles C4'-P-C4' energy: -25.080 flat angles P-C4'-P energy: -14.348 tors. eta vs tors. theta energy: -28.063 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: 417 Temperature: 1.350000 Total energy: -355.200577 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -355.200577 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -355.924374 (E_RNA) where: Base-Base interactions energy: -247.121 where: short stacking energy: -107.012 Base-Backbone interact. energy: 0.505 local terms energy: -109.307886 where: bonds (distance) C4'-P energy: -7.663 bonds (distance) P-C4' energy: -24.026 flat angles C4'-P-C4' energy: -31.094 flat angles P-C4'-P energy: -18.147 tors. eta vs tors. theta energy: -28.378 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: 1, replica: 8 ===================================== Write number: 418 Temperature: 0.900000 Total energy: -479.373978 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -479.373978 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.453564 (E_RNA) where: Base-Base interactions energy: -335.596 where: short stacking energy: -146.357 Base-Backbone interact. energy: -0.254 local terms energy: -143.603218 where: bonds (distance) C4'-P energy: -21.190 bonds (distance) P-C4' energy: -27.104 flat angles C4'-P-C4' energy: -32.464 flat angles P-C4'-P energy: -19.571 tors. eta vs tors. theta energy: -43.274 Dist. restrs. and SS energy: 0.080 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 418 Temperature: 0.950000 Total energy: -481.584269 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.584269 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.700517 (E_RNA) where: Base-Base interactions energy: -329.899 where: short stacking energy: -142.516 Base-Backbone interact. energy: -0.741 local terms energy: -151.060647 where: bonds (distance) C4'-P energy: -26.550 bonds (distance) P-C4' energy: -31.016 flat angles C4'-P-C4' energy: -31.298 flat angles P-C4'-P energy: -23.014 tors. eta vs tors. theta energy: -39.182 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: 4 ===================================== Write number: 418 Temperature: 1.000000 Total energy: -454.504845 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -454.504845 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -454.600871 (E_RNA) where: Base-Base interactions energy: -310.830 where: short stacking energy: -132.529 Base-Backbone interact. energy: -0.716 local terms energy: -143.054564 where: bonds (distance) C4'-P energy: -23.776 bonds (distance) P-C4' energy: -32.249 flat angles C4'-P-C4' energy: -27.700 flat angles P-C4'-P energy: -20.819 tors. eta vs tors. theta energy: -38.510 Dist. restrs. and SS energy: 0.096 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 418 Temperature: 1.050000 Total energy: -451.300101 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -451.300101 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -451.652840 (E_RNA) where: Base-Base interactions energy: -300.958 where: short stacking energy: -150.643 Base-Backbone interact. energy: -0.024 local terms energy: -150.670500 where: bonds (distance) C4'-P energy: -27.661 bonds (distance) P-C4' energy: -30.670 flat angles C4'-P-C4' energy: -31.622 flat angles P-C4'-P energy: -18.057 tors. eta vs tors. theta energy: -42.661 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: 9 ===================================== Write number: 418 Temperature: 1.100000 Total energy: -429.247119 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -429.247119 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -431.271623 (E_RNA) where: Base-Base interactions energy: -294.513 where: short stacking energy: -129.383 Base-Backbone interact. energy: -0.224 local terms energy: -136.534176 where: bonds (distance) C4'-P energy: -26.649 bonds (distance) P-C4' energy: -25.711 flat angles C4'-P-C4' energy: -26.975 flat angles P-C4'-P energy: -17.887 tors. eta vs tors. theta energy: -39.312 Dist. restrs. and SS energy: 2.025 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 418 Temperature: 1.150000 Total energy: -435.634160 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -435.634160 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -435.948123 (E_RNA) where: Base-Base interactions energy: -295.558 where: short stacking energy: -128.066 Base-Backbone interact. energy: -0.635 local terms energy: -139.754620 where: bonds (distance) C4'-P energy: -25.935 bonds (distance) P-C4' energy: -27.586 flat angles C4'-P-C4' energy: -26.526 flat angles P-C4'-P energy: -23.499 tors. eta vs tors. theta energy: -36.208 Dist. restrs. and SS energy: 0.314 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 418 Temperature: 1.200000 Total energy: -366.395045 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -366.395045 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -366.634572 (E_RNA) where: Base-Base interactions energy: -245.893 where: short stacking energy: -116.317 Base-Backbone interact. energy: 1.463 local terms energy: -122.204023 where: bonds (distance) C4'-P energy: -26.436 bonds (distance) P-C4' energy: -16.889 flat angles C4'-P-C4' energy: -29.242 flat angles P-C4'-P energy: -20.217 tors. eta vs tors. theta energy: -29.419 Dist. restrs. and SS energy: 0.240 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 418 Temperature: 1.250000 Total energy: -361.746272 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -361.746272 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -364.266224 (E_RNA) where: Base-Base interactions energy: -230.409 where: short stacking energy: -115.668 Base-Backbone interact. energy: -0.156 local terms energy: -133.700824 where: bonds (distance) C4'-P energy: -26.281 bonds (distance) P-C4' energy: -23.640 flat angles C4'-P-C4' energy: -29.065 flat angles P-C4'-P energy: -23.878 tors. eta vs tors. theta energy: -30.837 Dist. restrs. and SS energy: 2.520 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 418 Temperature: 1.300000 Total energy: -353.078575 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -353.078575 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -353.195548 (E_RNA) where: Base-Base interactions energy: -231.563 where: short stacking energy: -111.197 Base-Backbone interact. energy: -0.584 local terms energy: -121.047889 where: bonds (distance) C4'-P energy: -19.799 bonds (distance) P-C4' energy: -26.244 flat angles C4'-P-C4' energy: -25.618 flat angles P-C4'-P energy: -13.735 tors. eta vs tors. theta energy: -35.653 Dist. restrs. and SS energy: 0.117 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 418 Temperature: 1.350000 Total energy: -347.465076 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -347.465076 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -348.123234 (E_RNA) where: Base-Base interactions energy: -239.154 where: short stacking energy: -106.919 Base-Backbone interact. energy: -0.326 local terms energy: -108.642752 where: bonds (distance) C4'-P energy: -16.256 bonds (distance) P-C4' energy: -18.894 flat angles C4'-P-C4' energy: -23.932 flat angles P-C4'-P energy: -16.008 tors. eta vs tors. theta energy: -33.554 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: 1, replica: 8 ===================================== Write number: 419 Temperature: 0.900000 Total energy: -476.935819 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.935819 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.091762 (E_RNA) where: Base-Base interactions energy: -331.632 where: short stacking energy: -143.227 Base-Backbone interact. energy: -0.474 local terms energy: -144.985498 where: bonds (distance) C4'-P energy: -26.451 bonds (distance) P-C4' energy: -30.866 flat angles C4'-P-C4' energy: -27.885 flat angles P-C4'-P energy: -18.977 tors. eta vs tors. theta energy: -40.806 Dist. restrs. and SS energy: 0.156 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 419 Temperature: 0.950000 Total energy: -470.412453 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -470.412453 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -470.483368 (E_RNA) where: Base-Base interactions energy: -333.599 where: short stacking energy: -137.384 Base-Backbone interact. energy: -0.361 local terms energy: -136.523656 where: bonds (distance) C4'-P energy: -24.465 bonds (distance) P-C4' energy: -27.173 flat angles C4'-P-C4' energy: -24.759 flat angles P-C4'-P energy: -20.575 tors. eta vs tors. theta energy: -39.552 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: 2 ===================================== Write number: 419 Temperature: 1.000000 Total energy: -451.711840 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -451.711840 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -451.864070 (E_RNA) where: Base-Base interactions energy: -312.695 where: short stacking energy: -140.037 Base-Backbone interact. energy: 1.608 local terms energy: -140.776418 where: bonds (distance) C4'-P energy: -27.845 bonds (distance) P-C4' energy: -21.339 flat angles C4'-P-C4' energy: -31.125 flat angles P-C4'-P energy: -21.554 tors. eta vs tors. theta energy: -38.914 Dist. restrs. and SS energy: 0.152 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 419 Temperature: 1.050000 Total energy: -444.644701 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -444.644701 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -444.773735 (E_RNA) where: Base-Base interactions energy: -308.182 where: short stacking energy: -138.488 Base-Backbone interact. energy: -0.617 local terms energy: -135.974886 where: bonds (distance) C4'-P energy: -27.155 bonds (distance) P-C4' energy: -26.537 flat angles C4'-P-C4' energy: -22.858 flat angles P-C4'-P energy: -16.495 tors. eta vs tors. theta energy: -42.929 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: 419 Temperature: 1.100000 Total energy: -432.972135 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -432.972135 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -433.283143 (E_RNA) where: Base-Base interactions energy: -289.213 where: short stacking energy: -132.257 Base-Backbone interact. energy: -0.003 local terms energy: -144.067556 where: bonds (distance) C4'-P energy: -22.267 bonds (distance) P-C4' energy: -28.757 flat angles C4'-P-C4' energy: -25.180 flat angles P-C4'-P energy: -22.836 tors. eta vs tors. theta energy: -45.028 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: 5 ===================================== Write number: 419 Temperature: 1.150000 Total energy: -382.200525 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -382.200525 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -382.474653 (E_RNA) where: Base-Base interactions energy: -257.357 where: short stacking energy: -127.201 Base-Backbone interact. energy: -0.570 local terms energy: -124.547906 where: bonds (distance) C4'-P energy: -17.747 bonds (distance) P-C4' energy: -29.866 flat angles C4'-P-C4' energy: -28.195 flat angles P-C4'-P energy: -18.508 tors. eta vs tors. theta energy: -30.232 Dist. restrs. and SS energy: 0.274 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 419 Temperature: 1.200000 Total energy: -381.985538 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -381.985538 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -382.159962 (E_RNA) where: Base-Base interactions energy: -253.749 where: short stacking energy: -117.444 Base-Backbone interact. energy: -0.181 local terms energy: -128.230028 where: bonds (distance) C4'-P energy: -22.842 bonds (distance) P-C4' energy: -22.465 flat angles C4'-P-C4' energy: -23.775 flat angles P-C4'-P energy: -21.646 tors. eta vs tors. theta energy: -37.501 Dist. restrs. and SS energy: 0.174 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 419 Temperature: 1.250000 Total energy: -380.828485 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -380.828485 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -380.877295 (E_RNA) where: Base-Base interactions energy: -263.204 where: short stacking energy: -126.388 Base-Backbone interact. energy: -1.260 local terms energy: -116.413876 where: bonds (distance) C4'-P energy: -21.738 bonds (distance) P-C4' energy: -21.871 flat angles C4'-P-C4' energy: -22.178 flat angles P-C4'-P energy: -16.826 tors. eta vs tors. theta energy: -33.801 Dist. restrs. and SS energy: 0.049 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 419 Temperature: 1.300000 Total energy: -365.608425 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -365.608425 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -366.133641 (E_RNA) where: Base-Base interactions energy: -250.219 where: short stacking energy: -115.930 Base-Backbone interact. energy: 0.751 local terms energy: -116.666266 where: bonds (distance) C4'-P energy: -17.384 bonds (distance) P-C4' energy: -22.686 flat angles C4'-P-C4' energy: -28.823 flat angles P-C4'-P energy: -13.595 tors. eta vs tors. theta energy: -34.177 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: 3 ===================================== Write number: 419 Temperature: 1.350000 Total energy: -369.538835 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -369.538835 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -369.995396 (E_RNA) where: Base-Base interactions energy: -250.544 where: short stacking energy: -109.768 Base-Backbone interact. energy: -0.985 local terms energy: -118.466579 where: bonds (distance) C4'-P energy: -15.037 bonds (distance) P-C4' energy: -27.892 flat angles C4'-P-C4' energy: -25.253 flat angles P-C4'-P energy: -14.615 tors. eta vs tors. theta energy: -35.670 Dist. restrs. and SS energy: 0.457 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 420 Temperature: 0.900000 Total energy: -479.650487 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -479.650487 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.726689 (E_RNA) where: Base-Base interactions energy: -329.798 where: short stacking energy: -137.254 Base-Backbone interact. energy: -0.330 local terms energy: -149.599339 where: bonds (distance) C4'-P energy: -29.118 bonds (distance) P-C4' energy: -28.794 flat angles C4'-P-C4' energy: -31.681 flat angles P-C4'-P energy: -20.298 tors. eta vs tors. theta energy: -39.708 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: 4 ===================================== Write number: 420 Temperature: 0.950000 Total energy: -468.323049 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -468.323049 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -468.323784 (E_RNA) where: Base-Base interactions energy: -321.272 where: short stacking energy: -136.463 Base-Backbone interact. energy: -1.107 local terms energy: -145.945456 where: bonds (distance) C4'-P energy: -25.488 bonds (distance) P-C4' energy: -30.513 flat angles C4'-P-C4' energy: -28.610 flat angles P-C4'-P energy: -21.642 tors. eta vs tors. theta energy: -39.694 Dist. restrs. and SS energy: 0.001 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 420 Temperature: 1.000000 Total energy: -450.442418 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -450.442418 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -450.743811 (E_RNA) where: Base-Base interactions energy: -306.741 where: short stacking energy: -156.670 Base-Backbone interact. energy: -0.303 local terms energy: -143.699852 where: bonds (distance) C4'-P energy: -24.221 bonds (distance) P-C4' energy: -27.853 flat angles C4'-P-C4' energy: -28.539 flat angles P-C4'-P energy: -16.164 tors. eta vs tors. theta energy: -46.922 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: 2 ===================================== Write number: 420 Temperature: 1.050000 Total energy: -445.196953 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -445.196953 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -445.684057 (E_RNA) where: Base-Base interactions energy: -297.569 where: short stacking energy: -140.491 Base-Backbone interact. energy: -1.022 local terms energy: -147.092569 where: bonds (distance) C4'-P energy: -22.366 bonds (distance) P-C4' energy: -22.403 flat angles C4'-P-C4' energy: -33.627 flat angles P-C4'-P energy: -23.906 tors. eta vs tors. theta energy: -44.791 Dist. restrs. and SS energy: 0.487 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 420 Temperature: 1.100000 Total energy: -440.312743 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -440.312743 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -440.602198 (E_RNA) where: Base-Base interactions energy: -298.920 where: short stacking energy: -131.256 Base-Backbone interact. energy: -0.559 local terms energy: -141.123340 where: bonds (distance) C4'-P energy: -27.931 bonds (distance) P-C4' energy: -26.009 flat angles C4'-P-C4' energy: -30.094 flat angles P-C4'-P energy: -17.468 tors. eta vs tors. theta energy: -39.621 Dist. restrs. and SS energy: 0.289 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 420 Temperature: 1.150000 Total energy: -413.475988 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -413.475988 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -415.746129 (E_RNA) where: Base-Base interactions energy: -288.815 where: short stacking energy: -142.261 Base-Backbone interact. energy: -0.032 local terms energy: -126.898923 where: bonds (distance) C4'-P energy: -21.812 bonds (distance) P-C4' energy: -26.580 flat angles C4'-P-C4' energy: -24.562 flat angles P-C4'-P energy: -12.223 tors. eta vs tors. theta energy: -41.720 Dist. restrs. and SS energy: 2.270 (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: 1 ===================================== Write number: 420 Temperature: 1.200000 Total energy: -390.584429 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -390.584429 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -393.906120 (E_RNA) where: Base-Base interactions energy: -275.410 where: short stacking energy: -126.317 Base-Backbone interact. energy: -0.162 local terms energy: -118.334072 where: bonds (distance) C4'-P energy: -21.799 bonds (distance) P-C4' energy: -22.627 flat angles C4'-P-C4' energy: -23.556 flat angles P-C4'-P energy: -12.846 tors. eta vs tors. theta energy: -37.506 Dist. restrs. and SS energy: 3.322 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 420 Temperature: 1.250000 Total energy: -376.534255 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -376.534255 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -377.253857 (E_RNA) where: Base-Base interactions energy: -263.837 where: short stacking energy: -107.543 Base-Backbone interact. energy: -0.401 local terms energy: -113.016411 where: bonds (distance) C4'-P energy: -21.609 bonds (distance) P-C4' energy: -21.046 flat angles C4'-P-C4' energy: -20.304 flat angles P-C4'-P energy: -16.018 tors. eta vs tors. theta energy: -34.039 Dist. restrs. and SS energy: 0.720 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 420 Temperature: 1.300000 Total energy: -359.303903 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -359.303903 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -361.155322 (E_RNA) where: Base-Base interactions energy: -234.889 where: short stacking energy: -111.188 Base-Backbone interact. energy: -0.580 local terms energy: -125.686045 where: bonds (distance) C4'-P energy: -26.117 bonds (distance) P-C4' energy: -26.200 flat angles C4'-P-C4' energy: -31.371 flat angles P-C4'-P energy: -14.493 tors. eta vs tors. theta energy: -27.505 Dist. restrs. and SS energy: 1.851 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 420 Temperature: 1.350000 Total energy: -368.775227 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -368.775227 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -368.860866 (E_RNA) where: Base-Base interactions energy: -245.161 where: short stacking energy: -108.213 Base-Backbone interact. energy: -0.300 local terms energy: -123.400354 where: bonds (distance) C4'-P energy: -20.597 bonds (distance) P-C4' energy: -30.302 flat angles C4'-P-C4' energy: -20.632 flat angles P-C4'-P energy: -15.429 tors. eta vs tors. theta energy: -36.441 Dist. restrs. and SS energy: 0.086 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 421 Temperature: 0.900000 Total energy: -474.109948 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -474.109948 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -474.162017 (E_RNA) where: Base-Base interactions energy: -333.181 where: short stacking energy: -143.520 Base-Backbone interact. energy: -0.336 local terms energy: -140.644608 where: bonds (distance) C4'-P energy: -25.613 bonds (distance) P-C4' energy: -25.101 flat angles C4'-P-C4' energy: -27.885 flat angles P-C4'-P energy: -22.943 tors. eta vs tors. theta energy: -39.103 Dist. restrs. and SS energy: 0.052 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 421 Temperature: 0.950000 Total energy: -473.668115 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -473.668115 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -473.785814 (E_RNA) where: Base-Base interactions energy: -331.735 where: short stacking energy: -140.928 Base-Backbone interact. energy: -0.083 local terms energy: -141.967784 where: bonds (distance) C4'-P energy: -26.435 bonds (distance) P-C4' energy: -27.949 flat angles C4'-P-C4' energy: -29.890 flat angles P-C4'-P energy: -18.483 tors. eta vs tors. theta energy: -39.211 Dist. restrs. and SS energy: 0.118 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 421 Temperature: 1.000000 Total energy: -454.625494 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -454.625494 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -454.764895 (E_RNA) where: Base-Base interactions energy: -305.957 where: short stacking energy: -139.196 Base-Backbone interact. energy: -0.884 local terms energy: -147.923683 where: bonds (distance) C4'-P energy: -26.013 bonds (distance) P-C4' energy: -31.881 flat angles C4'-P-C4' energy: -27.827 flat angles P-C4'-P energy: -20.476 tors. eta vs tors. theta energy: -41.727 Dist. restrs. and SS energy: 0.139 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 421 Temperature: 1.050000 Total energy: -446.563467 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -446.563467 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -446.765155 (E_RNA) where: Base-Base interactions energy: -301.948 where: short stacking energy: -136.961 Base-Backbone interact. energy: -0.365 local terms energy: -144.452147 where: bonds (distance) C4'-P energy: -26.971 bonds (distance) P-C4' energy: -28.298 flat angles C4'-P-C4' energy: -28.071 flat angles P-C4'-P energy: -17.620 tors. eta vs tors. theta energy: -43.492 Dist. restrs. and SS energy: 0.202 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 421 Temperature: 1.100000 Total energy: -436.262947 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -436.262947 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -436.332360 (E_RNA) where: Base-Base interactions energy: -291.254 where: short stacking energy: -141.695 Base-Backbone interact. energy: -0.002 local terms energy: -145.075967 where: bonds (distance) C4'-P energy: -17.945 bonds (distance) P-C4' energy: -30.677 flat angles C4'-P-C4' energy: -28.155 flat angles P-C4'-P energy: -24.479 tors. eta vs tors. theta energy: -43.820 Dist. restrs. and SS energy: 0.069 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 421 Temperature: 1.150000 Total energy: -423.553232 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -423.553232 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -424.061099 (E_RNA) where: Base-Base interactions energy: -289.323 where: short stacking energy: -139.351 Base-Backbone interact. energy: -0.273 local terms energy: -134.464763 where: bonds (distance) C4'-P energy: -17.150 bonds (distance) P-C4' energy: -24.269 flat angles C4'-P-C4' energy: -31.240 flat angles P-C4'-P energy: -17.734 tors. eta vs tors. theta energy: -44.072 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: 1 ===================================== Write number: 421 Temperature: 1.200000 Total energy: -372.622998 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -372.622998 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -372.671763 (E_RNA) where: Base-Base interactions energy: -255.011 where: short stacking energy: -121.821 Base-Backbone interact. energy: -1.863 local terms energy: -115.797305 where: bonds (distance) C4'-P energy: -22.644 bonds (distance) P-C4' energy: -22.378 flat angles C4'-P-C4' energy: -27.269 flat angles P-C4'-P energy: -13.597 tors. eta vs tors. theta energy: -29.910 Dist. restrs. and SS energy: 0.049 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 421 Temperature: 1.250000 Total energy: -372.840783 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -372.840783 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -374.105080 (E_RNA) where: Base-Base interactions energy: -254.363 where: short stacking energy: -124.799 Base-Backbone interact. energy: -0.613 local terms energy: -119.128474 where: bonds (distance) C4'-P energy: -18.240 bonds (distance) P-C4' energy: -25.054 flat angles C4'-P-C4' energy: -27.091 flat angles P-C4'-P energy: -13.546 tors. eta vs tors. theta energy: -35.198 Dist. restrs. and SS energy: 1.264 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 421 Temperature: 1.300000 Total energy: -368.138899 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -368.138899 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -368.402380 (E_RNA) where: Base-Base interactions energy: -252.927 where: short stacking energy: -117.986 Base-Backbone interact. energy: -0.439 local terms energy: -115.036030 where: bonds (distance) C4'-P energy: -20.628 bonds (distance) P-C4' energy: -18.018 flat angles C4'-P-C4' energy: -25.827 flat angles P-C4'-P energy: -15.651 tors. eta vs tors. theta energy: -34.912 Dist. restrs. and SS energy: 0.263 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 421 Temperature: 1.350000 Total energy: -346.863331 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -346.863331 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -347.770316 (E_RNA) where: Base-Base interactions energy: -246.939 where: short stacking energy: -109.800 Base-Backbone interact. energy: -0.225 local terms energy: -100.606361 where: bonds (distance) C4'-P energy: -11.293 bonds (distance) P-C4' energy: -16.348 flat angles C4'-P-C4' energy: -29.554 flat angles P-C4'-P energy: -15.568 tors. eta vs tors. theta energy: -27.842 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: 1, replica: 4 ===================================== Write number: 422 Temperature: 0.900000 Total energy: -475.841705 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -475.841705 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -475.845613 (E_RNA) where: Base-Base interactions energy: -320.348 where: short stacking energy: -137.665 Base-Backbone interact. energy: -0.352 local terms energy: -155.145674 where: bonds (distance) C4'-P energy: -26.609 bonds (distance) P-C4' energy: -33.064 flat angles C4'-P-C4' energy: -33.438 flat angles P-C4'-P energy: -22.828 tors. eta vs tors. theta energy: -39.206 Dist. restrs. and SS energy: 0.004 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 422 Temperature: 0.950000 Total energy: -471.586451 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -471.586451 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -472.128393 (E_RNA) where: Base-Base interactions energy: -328.473 where: short stacking energy: -138.252 Base-Backbone interact. energy: 0.354 local terms energy: -144.009769 where: bonds (distance) C4'-P energy: -26.362 bonds (distance) P-C4' energy: -25.706 flat angles C4'-P-C4' energy: -30.498 flat angles P-C4'-P energy: -18.829 tors. eta vs tors. theta energy: -42.614 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: 3, replica: 9 ===================================== Write number: 422 Temperature: 1.000000 Total energy: -454.797320 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -454.797320 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -454.836763 (E_RNA) where: Base-Base interactions energy: -313.040 where: short stacking energy: -145.599 Base-Backbone interact. energy: -0.002 local terms energy: -141.794619 where: bonds (distance) C4'-P energy: -24.133 bonds (distance) P-C4' energy: -24.180 flat angles C4'-P-C4' energy: -30.974 flat angles P-C4'-P energy: -21.537 tors. eta vs tors. theta energy: -40.970 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: 422 Temperature: 1.050000 Total energy: -446.512475 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -446.512475 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -446.830114 (E_RNA) where: Base-Base interactions energy: -298.426 where: short stacking energy: -141.829 Base-Backbone interact. energy: -0.298 local terms energy: -148.106105 where: bonds (distance) C4'-P energy: -27.480 bonds (distance) P-C4' energy: -24.714 flat angles C4'-P-C4' energy: -32.485 flat angles P-C4'-P energy: -21.226 tors. eta vs tors. theta energy: -42.201 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: 5, replica: 5 ===================================== Write number: 422 Temperature: 1.100000 Total energy: -437.232764 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -437.232764 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -438.939816 (E_RNA) where: Base-Base interactions energy: -299.289 where: short stacking energy: -142.472 Base-Backbone interact. energy: 0.608 local terms energy: -140.258838 where: bonds (distance) C4'-P energy: -26.029 bonds (distance) P-C4' energy: -28.379 flat angles C4'-P-C4' energy: -26.756 flat angles P-C4'-P energy: -19.965 tors. eta vs tors. theta energy: -39.129 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: 6, replica: 10 ===================================== Write number: 422 Temperature: 1.150000 Total energy: -441.441717 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -441.441717 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -441.665379 (E_RNA) where: Base-Base interactions energy: -297.777 where: short stacking energy: -124.378 Base-Backbone interact. energy: -0.137 local terms energy: -143.751951 where: bonds (distance) C4'-P energy: -25.310 bonds (distance) P-C4' energy: -29.512 flat angles C4'-P-C4' energy: -28.172 flat angles P-C4'-P energy: -22.134 tors. eta vs tors. theta energy: -38.624 Dist. restrs. and SS energy: 0.224 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 422 Temperature: 1.200000 Total energy: -371.977007 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -371.977007 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -372.645358 (E_RNA) where: Base-Base interactions energy: -241.655 where: short stacking energy: -113.946 Base-Backbone interact. energy: -0.540 local terms energy: -130.450586 where: bonds (distance) C4'-P energy: -25.637 bonds (distance) P-C4' energy: -27.306 flat angles C4'-P-C4' energy: -23.928 flat angles P-C4'-P energy: -19.609 tors. eta vs tors. theta energy: -33.971 Dist. restrs. and SS energy: 0.668 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 422 Temperature: 1.250000 Total energy: -364.056005 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -364.056005 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -365.973327 (E_RNA) where: Base-Base interactions energy: -245.852 where: short stacking energy: -110.266 Base-Backbone interact. energy: -0.418 local terms energy: -119.703587 where: bonds (distance) C4'-P energy: -28.793 bonds (distance) P-C4' energy: -23.343 flat angles C4'-P-C4' energy: -24.992 flat angles P-C4'-P energy: -13.587 tors. eta vs tors. theta energy: -28.990 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: 9, replica: 6 ===================================== Write number: 422 Temperature: 1.300000 Total energy: -377.382687 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -377.382687 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -377.450558 (E_RNA) where: Base-Base interactions energy: -259.707 where: short stacking energy: -110.858 Base-Backbone interact. energy: -1.449 local terms energy: -116.294253 where: bonds (distance) C4'-P energy: -28.461 bonds (distance) P-C4' energy: -21.003 flat angles C4'-P-C4' energy: -19.179 flat angles P-C4'-P energy: -12.906 tors. eta vs tors. theta energy: -34.745 Dist. restrs. and SS energy: 0.068 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 422 Temperature: 1.350000 Total energy: -386.872051 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -386.872051 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -387.161922 (E_RNA) where: Base-Base interactions energy: -269.429 where: short stacking energy: -113.865 Base-Backbone interact. energy: -0.088 local terms energy: -117.644805 where: bonds (distance) C4'-P energy: -22.848 bonds (distance) P-C4' energy: -20.481 flat angles C4'-P-C4' energy: -29.338 flat angles P-C4'-P energy: -13.864 tors. eta vs tors. theta energy: -31.114 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: 1, replica: 4 ===================================== Write number: 423 Temperature: 0.900000 Total energy: -470.835874 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -470.835874 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -471.112778 (E_RNA) where: Base-Base interactions energy: -333.651 where: short stacking energy: -144.949 Base-Backbone interact. energy: -0.115 local terms energy: -137.346185 where: bonds (distance) C4'-P energy: -25.372 bonds (distance) P-C4' energy: -26.141 flat angles C4'-P-C4' energy: -28.019 flat angles P-C4'-P energy: -18.809 tors. eta vs tors. theta energy: -39.007 Dist. restrs. and SS energy: 0.277 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 423 Temperature: 0.950000 Total energy: -466.466932 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -466.466932 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -466.499324 (E_RNA) where: Base-Base interactions energy: -313.360 where: short stacking energy: -145.953 Base-Backbone interact. energy: -0.002 local terms energy: -153.136957 where: bonds (distance) C4'-P energy: -28.039 bonds (distance) P-C4' energy: -29.444 flat angles C4'-P-C4' energy: -28.508 flat angles P-C4'-P energy: -24.465 tors. eta vs tors. theta energy: -42.681 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: 423 Temperature: 1.000000 Total energy: -463.117864 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -463.117864 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -463.242746 (E_RNA) where: Base-Base interactions energy: -323.311 where: short stacking energy: -138.198 Base-Backbone interact. energy: -0.371 local terms energy: -139.560666 where: bonds (distance) C4'-P energy: -23.762 bonds (distance) P-C4' energy: -28.702 flat angles C4'-P-C4' energy: -25.149 flat angles P-C4'-P energy: -22.635 tors. eta vs tors. theta energy: -39.312 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: 5 ===================================== Write number: 423 Temperature: 1.050000 Total energy: -442.782720 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -442.782720 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -444.187558 (E_RNA) where: Base-Base interactions energy: -311.553 where: short stacking energy: -139.584 Base-Backbone interact. energy: -0.015 local terms energy: -132.620088 where: bonds (distance) C4'-P energy: -24.669 bonds (distance) P-C4' energy: -20.818 flat angles C4'-P-C4' energy: -24.808 flat angles P-C4'-P energy: -16.144 tors. eta vs tors. theta energy: -46.181 Dist. restrs. and SS energy: 1.405 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 423 Temperature: 1.100000 Total energy: -418.502503 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -418.502503 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -419.119172 (E_RNA) where: Base-Base interactions energy: -272.306 where: short stacking energy: -134.011 Base-Backbone interact. energy: -0.659 local terms energy: -146.154565 where: bonds (distance) C4'-P energy: -26.925 bonds (distance) P-C4' energy: -29.914 flat angles C4'-P-C4' energy: -26.452 flat angles P-C4'-P energy: -20.561 tors. eta vs tors. theta energy: -42.303 Dist. restrs. and SS energy: 0.617 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 423 Temperature: 1.150000 Total energy: -452.797758 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -452.797758 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -452.867890 (E_RNA) where: Base-Base interactions energy: -317.698 where: short stacking energy: -144.373 Base-Backbone interact. energy: -0.039 local terms energy: -135.130756 where: bonds (distance) C4'-P energy: -23.729 bonds (distance) P-C4' energy: -24.544 flat angles C4'-P-C4' energy: -31.499 flat angles P-C4'-P energy: -15.335 tors. eta vs tors. theta energy: -40.023 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: 7 ===================================== Write number: 423 Temperature: 1.200000 Total energy: -367.703607 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -367.703607 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -368.356391 (E_RNA) where: Base-Base interactions energy: -238.063 where: short stacking energy: -111.237 Base-Backbone interact. energy: -0.203 local terms energy: -130.090248 where: bonds (distance) C4'-P energy: -27.347 bonds (distance) P-C4' energy: -29.384 flat angles C4'-P-C4' energy: -24.066 flat angles P-C4'-P energy: -18.530 tors. eta vs tors. theta energy: -30.764 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: 6 ===================================== Write number: 423 Temperature: 1.250000 Total energy: -393.564728 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -393.564728 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -394.185523 (E_RNA) where: Base-Base interactions energy: -259.173 where: short stacking energy: -120.549 Base-Backbone interact. energy: -0.036 local terms energy: -134.976319 where: bonds (distance) C4'-P energy: -25.964 bonds (distance) P-C4' energy: -19.981 flat angles C4'-P-C4' energy: -30.819 flat angles P-C4'-P energy: -22.120 tors. eta vs tors. theta energy: -36.092 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: 9, replica: 1 ===================================== Write number: 423 Temperature: 1.300000 Total energy: -362.228129 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -362.228129 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -365.067922 (E_RNA) where: Base-Base interactions energy: -254.629 where: short stacking energy: -108.642 Base-Backbone interact. energy: -1.423 local terms energy: -109.016432 where: bonds (distance) C4'-P energy: -24.975 bonds (distance) P-C4' energy: -22.750 flat angles C4'-P-C4' energy: -23.530 flat angles P-C4'-P energy: -14.720 tors. eta vs tors. theta energy: -23.042 Dist. restrs. and SS energy: 2.840 (S_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: 423 Temperature: 1.350000 Total energy: -374.854322 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -374.854322 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -376.835443 (E_RNA) where: Base-Base interactions energy: -262.564 where: short stacking energy: -114.382 Base-Backbone interact. energy: -0.313 local terms energy: -113.958941 where: bonds (distance) C4'-P energy: -17.426 bonds (distance) P-C4' energy: -21.463 flat angles C4'-P-C4' energy: -23.460 flat angles P-C4'-P energy: -13.549 tors. eta vs tors. theta energy: -38.061 Dist. restrs. and SS energy: 1.981 (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: 9 ===================================== Write number: 424 Temperature: 0.900000 Total energy: -470.818169 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -470.818169 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -470.994917 (E_RNA) where: Base-Base interactions energy: -331.988 where: short stacking energy: -159.161 Base-Backbone interact. energy: -0.761 local terms energy: -138.246668 where: bonds (distance) C4'-P energy: -20.648 bonds (distance) P-C4' energy: -23.332 flat angles C4'-P-C4' energy: -31.371 flat angles P-C4'-P energy: -18.356 tors. eta vs tors. theta energy: -44.539 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: 4 ===================================== Write number: 424 Temperature: 0.950000 Total energy: -459.321263 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -459.321263 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -461.065549 (E_RNA) where: Base-Base interactions energy: -305.797 where: short stacking energy: -129.819 Base-Backbone interact. energy: -1.111 local terms energy: -154.157913 where: bonds (distance) C4'-P energy: -29.043 bonds (distance) P-C4' energy: -28.283 flat angles C4'-P-C4' energy: -31.996 flat angles P-C4'-P energy: -25.607 tors. eta vs tors. theta energy: -39.229 Dist. restrs. and SS energy: 1.744 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 424 Temperature: 1.000000 Total energy: -461.837360 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -461.837360 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -464.104165 (E_RNA) where: Base-Base interactions energy: -318.384 where: short stacking energy: -133.289 Base-Backbone interact. energy: -0.001 local terms energy: -145.718909 where: bonds (distance) C4'-P energy: -27.454 bonds (distance) P-C4' energy: -26.398 flat angles C4'-P-C4' energy: -30.777 flat angles P-C4'-P energy: -22.578 tors. eta vs tors. theta energy: -38.511 Dist. restrs. and SS energy: 2.267 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 424 Temperature: 1.050000 Total energy: -457.452473 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -457.452473 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -457.805666 (E_RNA) where: Base-Base interactions energy: -315.527 where: short stacking energy: -138.343 Base-Backbone interact. energy: 1.284 local terms energy: -143.562362 where: bonds (distance) C4'-P energy: -28.361 bonds (distance) P-C4' energy: -24.633 flat angles C4'-P-C4' energy: -29.491 flat angles P-C4'-P energy: -20.221 tors. eta vs tors. theta energy: -40.856 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: 2 ===================================== Write number: 424 Temperature: 1.100000 Total energy: -425.762309 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -425.762309 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -427.739295 (E_RNA) where: Base-Base interactions energy: -289.441 where: short stacking energy: -137.790 Base-Backbone interact. energy: -0.411 local terms energy: -137.886979 where: bonds (distance) C4'-P energy: -24.893 bonds (distance) P-C4' energy: -23.814 flat angles C4'-P-C4' energy: -27.058 flat angles P-C4'-P energy: -24.114 tors. eta vs tors. theta energy: -38.008 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: 6, replica: 10 ===================================== Write number: 424 Temperature: 1.150000 Total energy: -436.880222 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -436.880222 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -436.979318 (E_RNA) where: Base-Base interactions energy: -303.012 where: short stacking energy: -143.231 Base-Backbone interact. energy: -0.032 local terms energy: -133.935124 where: bonds (distance) C4'-P energy: -19.939 bonds (distance) P-C4' energy: -20.551 flat angles C4'-P-C4' energy: -32.011 flat angles P-C4'-P energy: -16.774 tors. eta vs tors. theta energy: -44.660 Dist. restrs. and SS energy: 0.099 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 424 Temperature: 1.200000 Total energy: -387.041926 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -387.041926 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -387.472367 (E_RNA) where: Base-Base interactions energy: -267.757 where: short stacking energy: -121.227 Base-Backbone interact. energy: 1.493 local terms energy: -121.209047 where: bonds (distance) C4'-P energy: -21.054 bonds (distance) P-C4' energy: -19.586 flat angles C4'-P-C4' energy: -21.209 flat angles P-C4'-P energy: -19.583 tors. eta vs tors. theta energy: -39.777 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: 8, replica: 7 ===================================== Write number: 424 Temperature: 1.250000 Total energy: -361.628211 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -361.628211 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -361.725500 (E_RNA) where: Base-Base interactions energy: -241.122 where: short stacking energy: -108.371 Base-Backbone interact. energy: -0.593 local terms energy: -120.010091 where: bonds (distance) C4'-P energy: -23.537 bonds (distance) P-C4' energy: -24.831 flat angles C4'-P-C4' energy: -23.014 flat angles P-C4'-P energy: -19.258 tors. eta vs tors. theta energy: -29.370 Dist. restrs. and SS energy: 0.097 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 424 Temperature: 1.300000 Total energy: -378.911379 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -378.911379 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -379.204509 (E_RNA) where: Base-Base interactions energy: -270.562 where: short stacking energy: -118.593 Base-Backbone interact. energy: 0.114 local terms energy: -108.756137 where: bonds (distance) C4'-P energy: -21.406 bonds (distance) P-C4' energy: -14.278 flat angles C4'-P-C4' energy: -22.923 flat angles P-C4'-P energy: -15.296 tors. eta vs tors. theta energy: -34.854 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: 1 ===================================== Write number: 424 Temperature: 1.350000 Total energy: -348.318825 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -348.318825 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -349.808190 (E_RNA) where: Base-Base interactions energy: -237.410 where: short stacking energy: -110.924 Base-Backbone interact. energy: -0.208 local terms energy: -112.189652 where: bonds (distance) C4'-P energy: -24.287 bonds (distance) P-C4' energy: -16.175 flat angles C4'-P-C4' energy: -25.009 flat angles P-C4'-P energy: -17.155 tors. eta vs tors. theta energy: -29.564 Dist. restrs. and SS energy: 1.489 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 425 Temperature: 0.900000 Total energy: -477.869619 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.869619 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.102156 (E_RNA) where: Base-Base interactions energy: -322.352 where: short stacking energy: -162.510 Base-Backbone interact. energy: -0.414 local terms energy: -155.335557 where: bonds (distance) C4'-P energy: -31.875 bonds (distance) P-C4' energy: -26.368 flat angles C4'-P-C4' energy: -28.306 flat angles P-C4'-P energy: -22.281 tors. eta vs tors. theta energy: -46.505 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: 4 ===================================== Write number: 425 Temperature: 0.950000 Total energy: -469.137337 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -469.137337 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -470.721546 (E_RNA) where: Base-Base interactions energy: -325.981 where: short stacking energy: -142.592 Base-Backbone interact. energy: 0.003 local terms energy: -144.744107 where: bonds (distance) C4'-P energy: -26.193 bonds (distance) P-C4' energy: -25.892 flat angles C4'-P-C4' energy: -30.163 flat angles P-C4'-P energy: -20.346 tors. eta vs tors. theta energy: -42.150 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: 3, replica: 5 ===================================== Write number: 425 Temperature: 1.000000 Total energy: -449.567852 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -449.567852 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -449.652988 (E_RNA) where: Base-Base interactions energy: -299.348 where: short stacking energy: -143.764 Base-Backbone interact. energy: -0.687 local terms energy: -149.617975 where: bonds (distance) C4'-P energy: -30.422 bonds (distance) P-C4' energy: -20.764 flat angles C4'-P-C4' energy: -34.383 flat angles P-C4'-P energy: -19.574 tors. eta vs tors. theta energy: -44.475 Dist. restrs. and SS energy: 0.085 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 425 Temperature: 1.050000 Total energy: -445.522820 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -445.522820 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -446.689440 (E_RNA) where: Base-Base interactions energy: -313.147 where: short stacking energy: -143.636 Base-Backbone interact. energy: -0.088 local terms energy: -133.454021 where: bonds (distance) C4'-P energy: -24.381 bonds (distance) P-C4' energy: -25.490 flat angles C4'-P-C4' energy: -24.242 flat angles P-C4'-P energy: -21.437 tors. eta vs tors. theta energy: -37.905 Dist. restrs. and SS energy: 1.167 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 425 Temperature: 1.100000 Total energy: -418.795024 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -418.795024 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -419.180921 (E_RNA) where: Base-Base interactions energy: -291.751 where: short stacking energy: -139.500 Base-Backbone interact. energy: -0.005 local terms energy: -127.424565 where: bonds (distance) C4'-P energy: -23.090 bonds (distance) P-C4' energy: -22.803 flat angles C4'-P-C4' energy: -25.781 flat angles P-C4'-P energy: -16.034 tors. eta vs tors. theta energy: -39.716 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: 6, replica: 10 ===================================== Write number: 425 Temperature: 1.150000 Total energy: -421.390116 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -421.390116 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -423.329438 (E_RNA) where: Base-Base interactions energy: -294.914 where: short stacking energy: -135.098 Base-Backbone interact. energy: -0.013 local terms energy: -128.403024 where: bonds (distance) C4'-P energy: -22.514 bonds (distance) P-C4' energy: -19.093 flat angles C4'-P-C4' energy: -26.973 flat angles P-C4'-P energy: -17.817 tors. eta vs tors. theta energy: -42.005 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: 7, replica: 6 ===================================== Write number: 425 Temperature: 1.200000 Total energy: -378.781699 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -378.781699 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -378.871834 (E_RNA) where: Base-Base interactions energy: -249.610 where: short stacking energy: -123.499 Base-Backbone interact. energy: -0.042 local terms energy: -129.219963 where: bonds (distance) C4'-P energy: -25.360 bonds (distance) P-C4' energy: -19.241 flat angles C4'-P-C4' energy: -25.658 flat angles P-C4'-P energy: -21.817 tors. eta vs tors. theta energy: -37.143 Dist. restrs. and SS energy: 0.090 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 425 Temperature: 1.250000 Total energy: -343.628081 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -343.628081 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -343.765246 (E_RNA) where: Base-Base interactions energy: -225.568 where: short stacking energy: -106.902 Base-Backbone interact. energy: -0.641 local terms energy: -117.557020 where: bonds (distance) C4'-P energy: -20.475 bonds (distance) P-C4' energy: -22.997 flat angles C4'-P-C4' energy: -27.682 flat angles P-C4'-P energy: -18.106 tors. eta vs tors. theta energy: -28.297 Dist. restrs. and SS energy: 0.137 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 425 Temperature: 1.300000 Total energy: -361.942552 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -361.942552 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -362.775387 (E_RNA) where: Base-Base interactions energy: -238.036 where: short stacking energy: -114.580 Base-Backbone interact. energy: -0.217 local terms energy: -124.521962 where: bonds (distance) C4'-P energy: -22.241 bonds (distance) P-C4' energy: -21.764 flat angles C4'-P-C4' energy: -31.541 flat angles P-C4'-P energy: -16.386 tors. eta vs tors. theta energy: -32.590 Dist. restrs. and SS energy: 0.833 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 425 Temperature: 1.350000 Total energy: -360.485500 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -360.485500 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -360.630563 (E_RNA) where: Base-Base interactions energy: -239.328 where: short stacking energy: -109.134 Base-Backbone interact. energy: -0.175 local terms energy: -121.126816 where: bonds (distance) C4'-P energy: -20.527 bonds (distance) P-C4' energy: -18.072 flat angles C4'-P-C4' energy: -28.090 flat angles P-C4'-P energy: -18.453 tors. eta vs tors. theta energy: -35.986 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: 9 ===================================== Write number: 426 Temperature: 0.900000 Total energy: -471.661070 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -471.661070 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -471.857628 (E_RNA) where: Base-Base interactions energy: -324.515 where: short stacking energy: -158.412 Base-Backbone interact. energy: -0.030 local terms energy: -147.313338 where: bonds (distance) C4'-P energy: -25.099 bonds (distance) P-C4' energy: -27.159 flat angles C4'-P-C4' energy: -31.233 flat angles P-C4'-P energy: -18.797 tors. eta vs tors. theta energy: -45.026 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: 4 ===================================== Write number: 426 Temperature: 0.950000 Total energy: -460.107068 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -460.107068 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -462.115102 (E_RNA) where: Base-Base interactions energy: -317.599 where: short stacking energy: -136.859 Base-Backbone interact. energy: -0.083 local terms energy: -144.433280 where: bonds (distance) C4'-P energy: -23.961 bonds (distance) P-C4' energy: -28.823 flat angles C4'-P-C4' energy: -30.653 flat angles P-C4'-P energy: -21.002 tors. eta vs tors. theta energy: -39.995 Dist. restrs. and SS energy: 2.008 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 426 Temperature: 1.000000 Total energy: -463.028487 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -463.028487 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -463.222566 (E_RNA) where: Base-Base interactions energy: -318.103 where: short stacking energy: -137.284 Base-Backbone interact. energy: -0.084 local terms energy: -145.035120 where: bonds (distance) C4'-P energy: -26.548 bonds (distance) P-C4' energy: -29.355 flat angles C4'-P-C4' energy: -30.461 flat angles P-C4'-P energy: -18.854 tors. eta vs tors. theta energy: -39.817 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: 5 ===================================== Write number: 426 Temperature: 1.050000 Total energy: -441.662935 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -441.662935 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -441.911444 (E_RNA) where: Base-Base interactions energy: -304.053 where: short stacking energy: -140.843 Base-Backbone interact. energy: -0.095 local terms energy: -137.763315 where: bonds (distance) C4'-P energy: -15.660 bonds (distance) P-C4' energy: -26.974 flat angles C4'-P-C4' energy: -30.154 flat angles P-C4'-P energy: -18.849 tors. eta vs tors. theta energy: -46.126 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: 10 ===================================== Write number: 426 Temperature: 1.100000 Total energy: -441.442594 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -441.442594 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -441.546179 (E_RNA) where: Base-Base interactions energy: -299.044 where: short stacking energy: -129.107 Base-Backbone interact. energy: -0.100 local terms energy: -142.402181 where: bonds (distance) C4'-P energy: -27.708 bonds (distance) P-C4' energy: -22.906 flat angles C4'-P-C4' energy: -31.714 flat angles P-C4'-P energy: -19.620 tors. eta vs tors. theta energy: -40.455 Dist. restrs. and SS energy: 0.104 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 426 Temperature: 1.150000 Total energy: -408.332339 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -408.332339 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -408.634205 (E_RNA) where: Base-Base interactions energy: -273.273 where: short stacking energy: -124.648 Base-Backbone interact. energy: -0.029 local terms energy: -135.332657 where: bonds (distance) C4'-P energy: -30.343 bonds (distance) P-C4' energy: -27.166 flat angles C4'-P-C4' energy: -26.722 flat angles P-C4'-P energy: -18.587 tors. eta vs tors. theta energy: -32.514 Dist. restrs. and SS energy: 0.302 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 426 Temperature: 1.200000 Total energy: -373.151852 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -373.151852 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -375.805523 (E_RNA) where: Base-Base interactions energy: -257.379 where: short stacking energy: -127.900 Base-Backbone interact. energy: -0.181 local terms energy: -118.245802 where: bonds (distance) C4'-P energy: -21.812 bonds (distance) P-C4' energy: -20.586 flat angles C4'-P-C4' energy: -25.749 flat angles P-C4'-P energy: -13.986 tors. eta vs tors. theta energy: -36.113 Dist. restrs. and SS energy: 2.654 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 426 Temperature: 1.250000 Total energy: -359.666883 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -359.666883 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -360.002224 (E_RNA) where: Base-Base interactions energy: -241.841 where: short stacking energy: -114.866 Base-Backbone interact. energy: 1.060 local terms energy: -119.221513 where: bonds (distance) C4'-P energy: -21.109 bonds (distance) P-C4' energy: -23.694 flat angles C4'-P-C4' energy: -25.346 flat angles P-C4'-P energy: -15.945 tors. eta vs tors. theta energy: -33.128 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: 7 ===================================== Write number: 426 Temperature: 1.300000 Total energy: -383.495271 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -383.495271 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -383.655899 (E_RNA) where: Base-Base interactions energy: -259.524 where: short stacking energy: -110.481 Base-Backbone interact. energy: -0.830 local terms energy: -123.301366 where: bonds (distance) C4'-P energy: -18.033 bonds (distance) P-C4' energy: -24.273 flat angles C4'-P-C4' energy: -28.503 flat angles P-C4'-P energy: -13.327 tors. eta vs tors. theta energy: -39.164 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: 1 ===================================== Write number: 426 Temperature: 1.350000 Total energy: -350.092526 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -350.092526 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -350.291948 (E_RNA) where: Base-Base interactions energy: -229.138 where: short stacking energy: -113.731 Base-Backbone interact. energy: -0.668 local terms energy: -120.485569 where: bonds (distance) C4'-P energy: -14.297 bonds (distance) P-C4' energy: -20.020 flat angles C4'-P-C4' energy: -25.456 flat angles P-C4'-P energy: -25.162 tors. eta vs tors. theta energy: -35.550 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: 9 ===================================== Write number: 427 Temperature: 0.900000 Total energy: -475.826570 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -475.826570 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -476.043917 (E_RNA) where: Base-Base interactions energy: -322.445 where: short stacking energy: -155.482 Base-Backbone interact. energy: -0.129 local terms energy: -153.469532 where: bonds (distance) C4'-P energy: -27.790 bonds (distance) P-C4' energy: -29.008 flat angles C4'-P-C4' energy: -28.721 flat angles P-C4'-P energy: -20.844 tors. eta vs tors. theta energy: -47.106 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: 8 ===================================== Write number: 427 Temperature: 0.950000 Total energy: -471.486538 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -471.486538 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -471.536523 (E_RNA) where: Base-Base interactions energy: -322.865 where: short stacking energy: -141.815 Base-Backbone interact. energy: -0.075 local terms energy: -148.596048 where: bonds (distance) C4'-P energy: -26.323 bonds (distance) P-C4' energy: -25.496 flat angles C4'-P-C4' energy: -32.247 flat angles P-C4'-P energy: -22.160 tors. eta vs tors. theta energy: -42.370 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: 4 ===================================== Write number: 427 Temperature: 1.000000 Total energy: -462.539984 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -462.539984 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -462.644873 (E_RNA) where: Base-Base interactions energy: -322.249 where: short stacking energy: -141.147 Base-Backbone interact. energy: -0.116 local terms energy: -140.280556 where: bonds (distance) C4'-P energy: -27.864 bonds (distance) P-C4' energy: -28.438 flat angles C4'-P-C4' energy: -26.489 flat angles P-C4'-P energy: -16.747 tors. eta vs tors. theta energy: -40.743 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: 5 ===================================== Write number: 427 Temperature: 1.050000 Total energy: -442.123870 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -442.123870 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -444.293451 (E_RNA) where: Base-Base interactions energy: -297.890 where: short stacking energy: -133.750 Base-Backbone interact. energy: -1.773 local terms energy: -144.630545 where: bonds (distance) C4'-P energy: -23.803 bonds (distance) P-C4' energy: -29.585 flat angles C4'-P-C4' energy: -27.026 flat angles P-C4'-P energy: -22.017 tors. eta vs tors. theta energy: -42.199 Dist. restrs. and SS energy: 2.170 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 427 Temperature: 1.100000 Total energy: -427.380954 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -427.380954 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -427.680274 (E_RNA) where: Base-Base interactions energy: -293.030 where: short stacking energy: -129.865 Base-Backbone interact. energy: -0.301 local terms energy: -134.349758 where: bonds (distance) C4'-P energy: -26.273 bonds (distance) P-C4' energy: -24.367 flat angles C4'-P-C4' energy: -21.661 flat angles P-C4'-P energy: -19.996 tors. eta vs tors. theta energy: -42.053 Dist. restrs. and SS energy: 0.299 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 427 Temperature: 1.150000 Total energy: -421.868098 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -421.868098 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -422.955748 (E_RNA) where: Base-Base interactions energy: -283.566 where: short stacking energy: -123.667 Base-Backbone interact. energy: -0.505 local terms energy: -138.885022 where: bonds (distance) C4'-P energy: -26.615 bonds (distance) P-C4' energy: -29.854 flat angles C4'-P-C4' energy: -25.958 flat angles P-C4'-P energy: -20.303 tors. eta vs tors. theta energy: -36.155 Dist. restrs. and SS energy: 1.088 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 427 Temperature: 1.200000 Total energy: -386.626259 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -386.626259 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -387.220948 (E_RNA) where: Base-Base interactions energy: -269.948 where: short stacking energy: -115.455 Base-Backbone interact. energy: -0.449 local terms energy: -116.824323 where: bonds (distance) C4'-P energy: -16.775 bonds (distance) P-C4' energy: -25.695 flat angles C4'-P-C4' energy: -24.779 flat angles P-C4'-P energy: -16.344 tors. eta vs tors. theta energy: -33.231 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: 8, replica: 7 ===================================== Write number: 427 Temperature: 1.250000 Total energy: -382.069589 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -382.069589 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -383.070051 (E_RNA) where: Base-Base interactions energy: -257.331 where: short stacking energy: -121.940 Base-Backbone interact. energy: -0.057 local terms energy: -125.682232 where: bonds (distance) C4'-P energy: -23.365 bonds (distance) P-C4' energy: -20.824 flat angles C4'-P-C4' energy: -28.548 flat angles P-C4'-P energy: -17.953 tors. eta vs tors. theta energy: -34.992 Dist. restrs. and SS energy: 1.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 427 Temperature: 1.300000 Total energy: -355.820410 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -355.820410 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -355.978513 (E_RNA) where: Base-Base interactions energy: -239.624 where: short stacking energy: -107.797 Base-Backbone interact. energy: -0.297 local terms energy: -116.057778 where: bonds (distance) C4'-P energy: -16.193 bonds (distance) P-C4' energy: -25.705 flat angles C4'-P-C4' energy: -25.869 flat angles P-C4'-P energy: -15.522 tors. eta vs tors. theta energy: -32.769 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: 1 ===================================== Write number: 427 Temperature: 1.350000 Total energy: -342.930912 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -342.930912 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -343.603587 (E_RNA) where: Base-Base interactions energy: -224.169 where: short stacking energy: -117.916 Base-Backbone interact. energy: -0.030 local terms energy: -119.404212 where: bonds (distance) C4'-P energy: -22.337 bonds (distance) P-C4' energy: -23.038 flat angles C4'-P-C4' energy: -25.052 flat angles P-C4'-P energy: -14.511 tors. eta vs tors. theta energy: -34.466 Dist. restrs. and SS energy: 0.673 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 428 Temperature: 0.900000 Total energy: -471.974429 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -471.974429 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -471.990789 (E_RNA) where: Base-Base interactions energy: -314.538 where: short stacking energy: -153.720 Base-Backbone interact. energy: 0.498 local terms energy: -157.951186 where: bonds (distance) C4'-P energy: -27.555 bonds (distance) P-C4' energy: -28.256 flat angles C4'-P-C4' energy: -32.054 flat angles P-C4'-P energy: -23.118 tors. eta vs tors. theta energy: -46.967 Dist. restrs. and SS energy: 0.016 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 428 Temperature: 0.950000 Total energy: -468.717789 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -468.717789 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -468.966427 (E_RNA) where: Base-Base interactions energy: -317.961 where: short stacking energy: -132.144 Base-Backbone interact. energy: -0.395 local terms energy: -150.611170 where: bonds (distance) C4'-P energy: -29.996 bonds (distance) P-C4' energy: -29.350 flat angles C4'-P-C4' energy: -28.497 flat angles P-C4'-P energy: -22.961 tors. eta vs tors. theta energy: -39.807 Dist. restrs. and SS energy: 0.249 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 428 Temperature: 1.000000 Total energy: -443.233879 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -443.233879 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -445.444508 (E_RNA) where: Base-Base interactions energy: -305.273 where: short stacking energy: -139.082 Base-Backbone interact. energy: -0.086 local terms energy: -140.086222 where: bonds (distance) C4'-P energy: -29.538 bonds (distance) P-C4' energy: -23.772 flat angles C4'-P-C4' energy: -27.357 flat angles P-C4'-P energy: -18.407 tors. eta vs tors. theta energy: -41.013 Dist. restrs. and SS energy: 2.211 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 428 Temperature: 1.050000 Total energy: -449.144027 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -449.144027 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -449.600634 (E_RNA) where: Base-Base interactions energy: -312.324 where: short stacking energy: -122.304 Base-Backbone interact. energy: -0.616 local terms energy: -136.660940 where: bonds (distance) C4'-P energy: -22.004 bonds (distance) P-C4' energy: -30.294 flat angles C4'-P-C4' energy: -31.845 flat angles P-C4'-P energy: -19.511 tors. eta vs tors. theta energy: -33.006 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: 428 Temperature: 1.100000 Total energy: -429.910867 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -429.910867 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -431.969133 (E_RNA) where: Base-Base interactions energy: -296.989 where: short stacking energy: -142.144 Base-Backbone interact. energy: -0.096 local terms energy: -134.883838 where: bonds (distance) C4'-P energy: -25.099 bonds (distance) P-C4' energy: -20.398 flat angles C4'-P-C4' energy: -28.104 flat angles P-C4'-P energy: -20.619 tors. eta vs tors. theta energy: -40.663 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: 6, replica: 10 ===================================== Write number: 428 Temperature: 1.150000 Total energy: -421.139467 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -421.139467 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -422.605000 (E_RNA) where: Base-Base interactions energy: -285.348 where: short stacking energy: -120.832 Base-Backbone interact. energy: -0.126 local terms energy: -137.131037 where: bonds (distance) C4'-P energy: -24.999 bonds (distance) P-C4' energy: -26.157 flat angles C4'-P-C4' energy: -28.389 flat angles P-C4'-P energy: -20.903 tors. eta vs tors. theta energy: -36.683 Dist. restrs. and SS energy: 1.466 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 428 Temperature: 1.200000 Total energy: -373.033575 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -373.033575 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -373.488529 (E_RNA) where: Base-Base interactions energy: -250.088 where: short stacking energy: -119.865 Base-Backbone interact. energy: 0.210 local terms energy: -123.610399 where: bonds (distance) C4'-P energy: -22.551 bonds (distance) P-C4' energy: -26.729 flat angles C4'-P-C4' energy: -26.948 flat angles P-C4'-P energy: -14.546 tors. eta vs tors. theta energy: -32.837 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: 8, replica: 6 ===================================== Write number: 428 Temperature: 1.250000 Total energy: -393.440817 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -393.440817 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -393.482588 (E_RNA) where: Base-Base interactions energy: -274.964 where: short stacking energy: -120.405 Base-Backbone interact. energy: 2.991 local terms energy: -121.509137 where: bonds (distance) C4'-P energy: -21.710 bonds (distance) P-C4' energy: -13.520 flat angles C4'-P-C4' energy: -28.914 flat angles P-C4'-P energy: -22.532 tors. eta vs tors. theta energy: -34.833 Dist. restrs. and SS energy: 0.042 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 428 Temperature: 1.300000 Total energy: -368.768336 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -368.768336 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -369.362308 (E_RNA) where: Base-Base interactions energy: -245.645 where: short stacking energy: -130.831 Base-Backbone interact. energy: -0.580 local terms energy: -123.136532 where: bonds (distance) C4'-P energy: -16.495 bonds (distance) P-C4' energy: -25.189 flat angles C4'-P-C4' energy: -22.414 flat angles P-C4'-P energy: -19.897 tors. eta vs tors. theta energy: -39.142 Dist. restrs. and SS energy: 0.594 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 428 Temperature: 1.350000 Total energy: -363.441817 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -363.441817 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -364.637601 (E_RNA) where: Base-Base interactions energy: -241.823 where: short stacking energy: -96.847 Base-Backbone interact. energy: 0.198 local terms energy: -123.013039 where: bonds (distance) C4'-P energy: -23.555 bonds (distance) P-C4' energy: -26.619 flat angles C4'-P-C4' energy: -23.383 flat angles P-C4'-P energy: -18.411 tors. eta vs tors. theta energy: -31.045 Dist. restrs. and SS energy: 1.196 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 429 Temperature: 0.900000 Total energy: -476.706546 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.706546 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -476.872477 (E_RNA) where: Base-Base interactions energy: -325.724 where: short stacking energy: -152.598 Base-Backbone interact. energy: -0.443 local terms energy: -150.705792 where: bonds (distance) C4'-P energy: -33.097 bonds (distance) P-C4' energy: -26.320 flat angles C4'-P-C4' energy: -31.537 flat angles P-C4'-P energy: -17.477 tors. eta vs tors. theta energy: -42.275 Dist. restrs. and SS energy: 0.166 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 429 Temperature: 0.950000 Total energy: -460.067468 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -460.067468 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -460.097460 (E_RNA) where: Base-Base interactions energy: -312.180 where: short stacking energy: -142.175 Base-Backbone interact. energy: 0.062 local terms energy: -147.979561 where: bonds (distance) C4'-P energy: -28.198 bonds (distance) P-C4' energy: -29.622 flat angles C4'-P-C4' energy: -31.026 flat angles P-C4'-P energy: -20.304 tors. eta vs tors. theta energy: -38.829 Dist. restrs. and SS energy: 0.030 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 429 Temperature: 1.000000 Total energy: -462.755909 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -462.755909 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -464.518491 (E_RNA) where: Base-Base interactions energy: -318.175 where: short stacking energy: -147.491 Base-Backbone interact. energy: 0.358 local terms energy: -146.701627 where: bonds (distance) C4'-P energy: -24.897 bonds (distance) P-C4' energy: -24.017 flat angles C4'-P-C4' energy: -27.604 flat angles P-C4'-P energy: -23.441 tors. eta vs tors. theta energy: -46.742 Dist. restrs. and SS energy: 1.763 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 429 Temperature: 1.050000 Total energy: -453.102485 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -453.102485 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -453.172091 (E_RNA) where: Base-Base interactions energy: -312.509 where: short stacking energy: -137.978 Base-Backbone interact. energy: 0.058 local terms energy: -140.721073 where: bonds (distance) C4'-P energy: -24.093 bonds (distance) P-C4' energy: -26.598 flat angles C4'-P-C4' energy: -27.278 flat angles P-C4'-P energy: -21.592 tors. eta vs tors. theta energy: -41.160 Dist. restrs. and SS energy: 0.070 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 429 Temperature: 1.100000 Total energy: -449.439031 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -449.439031 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -449.810287 (E_RNA) where: Base-Base interactions energy: -309.016 where: short stacking energy: -129.335 Base-Backbone interact. energy: -0.877 local terms energy: -139.916620 where: bonds (distance) C4'-P energy: -24.813 bonds (distance) P-C4' energy: -30.960 flat angles C4'-P-C4' energy: -29.503 flat angles P-C4'-P energy: -18.798 tors. eta vs tors. theta energy: -35.842 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: 6, replica: 7 ===================================== Write number: 429 Temperature: 1.150000 Total energy: -400.697188 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -400.697188 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -400.893023 (E_RNA) where: Base-Base interactions energy: -261.381 where: short stacking energy: -120.507 Base-Backbone interact. energy: -0.458 local terms energy: -139.053378 where: bonds (distance) C4'-P energy: -24.428 bonds (distance) P-C4' energy: -28.450 flat angles C4'-P-C4' energy: -25.276 flat angles P-C4'-P energy: -23.319 tors. eta vs tors. theta energy: -37.582 Dist. restrs. and SS energy: 0.196 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 429 Temperature: 1.200000 Total energy: -406.223907 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -406.223907 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -406.461964 (E_RNA) where: Base-Base interactions energy: -275.305 where: short stacking energy: -114.336 Base-Backbone interact. energy: -0.088 local terms energy: -131.068103 where: bonds (distance) C4'-P energy: -26.953 bonds (distance) P-C4' energy: -18.251 flat angles C4'-P-C4' energy: -29.656 flat angles P-C4'-P energy: -21.628 tors. eta vs tors. theta energy: -34.580 Dist. restrs. and SS energy: 0.238 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 429 Temperature: 1.250000 Total energy: -399.614515 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -399.614515 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -399.822956 (E_RNA) where: Base-Base interactions energy: -264.988 where: short stacking energy: -127.477 Base-Backbone interact. energy: -0.081 local terms energy: -134.754274 where: bonds (distance) C4'-P energy: -27.636 bonds (distance) P-C4' energy: -27.003 flat angles C4'-P-C4' energy: -28.825 flat angles P-C4'-P energy: -13.263 tors. eta vs tors. theta energy: -38.027 Dist. restrs. and SS energy: 0.208 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 429 Temperature: 1.300000 Total energy: -361.846526 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -361.846526 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -362.144859 (E_RNA) where: Base-Base interactions energy: -243.031 where: short stacking energy: -107.437 Base-Backbone interact. energy: -1.109 local terms energy: -118.005100 where: bonds (distance) C4'-P energy: -22.007 bonds (distance) P-C4' energy: -30.489 flat angles C4'-P-C4' energy: -25.326 flat angles P-C4'-P energy: -15.416 tors. eta vs tors. theta energy: -24.766 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: 10, replica: 3 ===================================== Write number: 429 Temperature: 1.350000 Total energy: -346.557387 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -346.557387 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -346.716926 (E_RNA) where: Base-Base interactions energy: -230.718 where: short stacking energy: -104.149 Base-Backbone interact. energy: 0.009 local terms energy: -116.007484 where: bonds (distance) C4'-P energy: -20.471 bonds (distance) P-C4' energy: -19.292 flat angles C4'-P-C4' energy: -22.334 flat angles P-C4'-P energy: -21.585 tors. eta vs tors. theta energy: -32.324 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: 430 Temperature: 0.900000 Total energy: -469.335724 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -469.335724 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -469.414416 (E_RNA) where: Base-Base interactions energy: -313.693 where: short stacking energy: -150.823 Base-Backbone interact. energy: -0.477 local terms energy: -155.244658 where: bonds (distance) C4'-P energy: -24.682 bonds (distance) P-C4' energy: -30.494 flat angles C4'-P-C4' energy: -32.487 flat angles P-C4'-P energy: -21.914 tors. eta vs tors. theta energy: -45.667 Dist. restrs. and SS energy: 0.079 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 430 Temperature: 0.950000 Total energy: -464.789115 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -464.789115 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -465.070791 (E_RNA) where: Base-Base interactions energy: -320.117 where: short stacking energy: -152.554 Base-Backbone interact. energy: 2.177 local terms energy: -147.130226 where: bonds (distance) C4'-P energy: -24.051 bonds (distance) P-C4' energy: -27.782 flat angles C4'-P-C4' energy: -29.840 flat angles P-C4'-P energy: -21.348 tors. eta vs tors. theta energy: -44.109 Dist. restrs. and SS energy: 0.282 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 430 Temperature: 1.000000 Total energy: -450.664800 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -450.664800 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -451.850009 (E_RNA) where: Base-Base interactions energy: -307.735 where: short stacking energy: -146.164 Base-Backbone interact. energy: -0.003 local terms energy: -144.111773 where: bonds (distance) C4'-P energy: -22.576 bonds (distance) P-C4' energy: -30.015 flat angles C4'-P-C4' energy: -29.647 flat angles P-C4'-P energy: -18.586 tors. eta vs tors. theta energy: -43.287 Dist. restrs. and SS energy: 1.185 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 430 Temperature: 1.050000 Total energy: -452.304183 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -452.304183 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -452.466183 (E_RNA) where: Base-Base interactions energy: -317.041 where: short stacking energy: -144.265 Base-Backbone interact. energy: -0.233 local terms energy: -135.192173 where: bonds (distance) C4'-P energy: -24.146 bonds (distance) P-C4' energy: -26.045 flat angles C4'-P-C4' energy: -29.625 flat angles P-C4'-P energy: -17.223 tors. eta vs tors. theta energy: -38.152 Dist. restrs. and SS energy: 0.162 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 430 Temperature: 1.100000 Total energy: -450.659687 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -450.659687 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -451.044491 (E_RNA) where: Base-Base interactions energy: -307.137 where: short stacking energy: -136.901 Base-Backbone interact. energy: 0.015 local terms energy: -143.922242 where: bonds (distance) C4'-P energy: -28.395 bonds (distance) P-C4' energy: -25.312 flat angles C4'-P-C4' energy: -28.221 flat angles P-C4'-P energy: -22.495 tors. eta vs tors. theta energy: -39.500 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: 7 ===================================== Write number: 430 Temperature: 1.150000 Total energy: -399.957369 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -399.957369 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -402.057515 (E_RNA) where: Base-Base interactions energy: -276.019 where: short stacking energy: -130.693 Base-Backbone interact. energy: -0.110 local terms energy: -125.928430 where: bonds (distance) C4'-P energy: -27.881 bonds (distance) P-C4' energy: -22.647 flat angles C4'-P-C4' energy: -25.603 flat angles P-C4'-P energy: -12.176 tors. eta vs tors. theta energy: -37.622 Dist. restrs. and SS energy: 2.100 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 430 Temperature: 1.200000 Total energy: -415.658986 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -415.658986 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -416.102460 (E_RNA) where: Base-Base interactions energy: -288.464 where: short stacking energy: -138.765 Base-Backbone interact. energy: -0.063 local terms energy: -127.575760 where: bonds (distance) C4'-P energy: -20.966 bonds (distance) P-C4' energy: -20.533 flat angles C4'-P-C4' energy: -28.594 flat angles P-C4'-P energy: -15.692 tors. eta vs tors. theta energy: -41.791 Dist. restrs. and SS energy: 0.443 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 430 Temperature: 1.250000 Total energy: -400.706468 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -400.706468 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -400.746087 (E_RNA) where: Base-Base interactions energy: -297.450 where: short stacking energy: -127.536 Base-Backbone interact. energy: -0.158 local terms energy: -103.138441 where: bonds (distance) C4'-P energy: -18.972 bonds (distance) P-C4' energy: -8.220 flat angles C4'-P-C4' energy: -19.835 flat angles P-C4'-P energy: -20.001 tors. eta vs tors. theta energy: -36.110 Dist. restrs. and SS energy: 0.040 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 430 Temperature: 1.300000 Total energy: -366.087439 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -366.087439 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -366.607204 (E_RNA) where: Base-Base interactions energy: -238.460 where: short stacking energy: -111.010 Base-Backbone interact. energy: -0.291 local terms energy: -127.856667 where: bonds (distance) C4'-P energy: -27.591 bonds (distance) P-C4' energy: -23.726 flat angles C4'-P-C4' energy: -23.209 flat angles P-C4'-P energy: -16.197 tors. eta vs tors. theta energy: -37.134 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: 10, replica: 1 ===================================== Write number: 430 Temperature: 1.350000 Total energy: -342.236759 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -342.236759 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -343.216626 (E_RNA) where: Base-Base interactions energy: -227.445 where: short stacking energy: -93.941 Base-Backbone interact. energy: -0.126 local terms energy: -115.645245 where: bonds (distance) C4'-P energy: -27.691 bonds (distance) P-C4' energy: -24.037 flat angles C4'-P-C4' energy: -23.036 flat angles P-C4'-P energy: -13.062 tors. eta vs tors. theta energy: -27.820 Dist. restrs. and SS energy: 0.980 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 431 Temperature: 0.900000 Total energy: -472.487249 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -472.487249 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -472.596054 (E_RNA) where: Base-Base interactions energy: -319.714 where: short stacking energy: -147.844 Base-Backbone interact. energy: -0.001 local terms energy: -152.880341 where: bonds (distance) C4'-P energy: -28.387 bonds (distance) P-C4' energy: -28.946 flat angles C4'-P-C4' energy: -31.909 flat angles P-C4'-P energy: -21.008 tors. eta vs tors. theta energy: -42.630 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: 9 ===================================== Write number: 431 Temperature: 0.950000 Total energy: -462.967263 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -462.967263 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -463.047552 (E_RNA) where: Base-Base interactions energy: -320.004 where: short stacking energy: -148.147 Base-Backbone interact. energy: -0.004 local terms energy: -143.039905 where: bonds (distance) C4'-P energy: -28.567 bonds (distance) P-C4' energy: -26.566 flat angles C4'-P-C4' energy: -28.587 flat angles P-C4'-P energy: -16.196 tors. eta vs tors. theta energy: -43.124 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: 5 ===================================== Write number: 431 Temperature: 1.000000 Total energy: -454.136267 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -454.136267 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -454.387365 (E_RNA) where: Base-Base interactions energy: -308.290 where: short stacking energy: -146.080 Base-Backbone interact. energy: 0.369 local terms energy: -146.466540 where: bonds (distance) C4'-P energy: -24.038 bonds (distance) P-C4' energy: -27.394 flat angles C4'-P-C4' energy: -32.672 flat angles P-C4'-P energy: -18.278 tors. eta vs tors. theta energy: -44.084 Dist. restrs. and SS energy: 0.251 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 431 Temperature: 1.050000 Total energy: -438.938139 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -438.938139 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -439.107402 (E_RNA) where: Base-Base interactions energy: -290.453 where: short stacking energy: -136.534 Base-Backbone interact. energy: -0.622 local terms energy: -148.032337 where: bonds (distance) C4'-P energy: -26.375 bonds (distance) P-C4' energy: -31.427 flat angles C4'-P-C4' energy: -23.575 flat angles P-C4'-P energy: -23.658 tors. eta vs tors. theta energy: -42.997 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: 431 Temperature: 1.100000 Total energy: -444.932197 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -444.932197 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -445.523856 (E_RNA) where: Base-Base interactions energy: -309.595 where: short stacking energy: -132.190 Base-Backbone interact. energy: -0.102 local terms energy: -135.827010 where: bonds (distance) C4'-P energy: -22.104 bonds (distance) P-C4' energy: -31.155 flat angles C4'-P-C4' energy: -30.621 flat angles P-C4'-P energy: -13.023 tors. eta vs tors. theta energy: -38.924 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: 7 ===================================== Write number: 431 Temperature: 1.150000 Total energy: -416.727282 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -416.727282 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -418.129910 (E_RNA) where: Base-Base interactions energy: -279.550 where: short stacking energy: -120.979 Base-Backbone interact. energy: -0.760 local terms energy: -137.820491 where: bonds (distance) C4'-P energy: -26.739 bonds (distance) P-C4' energy: -27.641 flat angles C4'-P-C4' energy: -25.798 flat angles P-C4'-P energy: -20.679 tors. eta vs tors. theta energy: -36.963 Dist. restrs. and SS energy: 1.403 (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: 431 Temperature: 1.200000 Total energy: -431.677232 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -431.677232 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -432.323876 (E_RNA) where: Base-Base interactions energy: -301.078 where: short stacking energy: -150.844 Base-Backbone interact. energy: -0.001 local terms energy: -131.244965 where: bonds (distance) C4'-P energy: -18.603 bonds (distance) P-C4' energy: -17.859 flat angles C4'-P-C4' energy: -27.955 flat angles P-C4'-P energy: -22.884 tors. eta vs tors. theta energy: -43.943 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: 431 Temperature: 1.250000 Total energy: -397.226629 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -397.226629 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -397.611345 (E_RNA) where: Base-Base interactions energy: -271.561 where: short stacking energy: -110.469 Base-Backbone interact. energy: -0.294 local terms energy: -125.756253 where: bonds (distance) C4'-P energy: -17.515 bonds (distance) P-C4' energy: -27.858 flat angles C4'-P-C4' energy: -30.322 flat angles P-C4'-P energy: -20.640 tors. eta vs tors. theta energy: -29.422 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: 3 ===================================== Write number: 431 Temperature: 1.300000 Total energy: -358.545532 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -358.545532 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -358.971352 (E_RNA) where: Base-Base interactions energy: -232.038 where: short stacking energy: -105.723 Base-Backbone interact. energy: -1.652 local terms energy: -125.281390 where: bonds (distance) C4'-P energy: -21.927 bonds (distance) P-C4' energy: -23.179 flat angles C4'-P-C4' energy: -27.346 flat angles P-C4'-P energy: -18.174 tors. eta vs tors. theta energy: -34.656 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: 1 ===================================== Write number: 431 Temperature: 1.350000 Total energy: -346.371208 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -346.371208 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -347.409964 (E_RNA) where: Base-Base interactions energy: -239.267 where: short stacking energy: -97.827 Base-Backbone interact. energy: -1.105 local terms energy: -107.038109 where: bonds (distance) C4'-P energy: -27.674 bonds (distance) P-C4' energy: -16.107 flat angles C4'-P-C4' energy: -19.169 flat angles P-C4'-P energy: -16.583 tors. eta vs tors. theta energy: -27.505 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: 1, replica: 9 ===================================== Write number: 432 Temperature: 0.900000 Total energy: -467.094027 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -467.094027 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -467.120453 (E_RNA) where: Base-Base interactions energy: -307.305 where: short stacking energy: -149.276 Base-Backbone interact. energy: -0.567 local terms energy: -159.248285 where: bonds (distance) C4'-P energy: -27.606 bonds (distance) P-C4' energy: -32.160 flat angles C4'-P-C4' energy: -29.304 flat angles P-C4'-P energy: -23.845 tors. eta vs tors. theta energy: -46.333 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: 8 ===================================== Write number: 432 Temperature: 0.950000 Total energy: -458.792432 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -458.792432 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -459.025690 (E_RNA) where: Base-Base interactions energy: -307.359 where: short stacking energy: -147.666 Base-Backbone interact. energy: -0.399 local terms energy: -151.268158 where: bonds (distance) C4'-P energy: -28.739 bonds (distance) P-C4' energy: -20.787 flat angles C4'-P-C4' energy: -33.405 flat angles P-C4'-P energy: -24.210 tors. eta vs tors. theta energy: -44.127 Dist. restrs. and SS energy: 0.233 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 432 Temperature: 1.000000 Total energy: -456.999221 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -456.999221 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -457.240083 (E_RNA) where: Base-Base interactions energy: -304.418 where: short stacking energy: -148.051 Base-Backbone interact. energy: -0.010 local terms energy: -152.812448 where: bonds (distance) C4'-P energy: -25.500 bonds (distance) P-C4' energy: -28.683 flat angles C4'-P-C4' energy: -31.346 flat angles P-C4'-P energy: -21.892 tors. eta vs tors. theta energy: -45.391 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: 2 ===================================== Write number: 432 Temperature: 1.050000 Total energy: -453.933011 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -453.933011 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -453.974450 (E_RNA) where: Base-Base interactions energy: -311.742 where: short stacking energy: -143.817 Base-Backbone interact. energy: -0.260 local terms energy: -141.973226 where: bonds (distance) C4'-P energy: -24.700 bonds (distance) P-C4' energy: -27.654 flat angles C4'-P-C4' energy: -28.179 flat angles P-C4'-P energy: -18.800 tors. eta vs tors. theta energy: -42.640 Dist. restrs. and SS energy: 0.041 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 432 Temperature: 1.100000 Total energy: -446.374891 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -446.374891 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -446.678775 (E_RNA) where: Base-Base interactions energy: -296.310 where: short stacking energy: -145.933 Base-Backbone interact. energy: -0.001 local terms energy: -150.367425 where: bonds (distance) C4'-P energy: -29.049 bonds (distance) P-C4' energy: -30.619 flat angles C4'-P-C4' energy: -26.908 flat angles P-C4'-P energy: -20.119 tors. eta vs tors. theta energy: -43.671 Dist. restrs. and SS energy: 0.304 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 432 Temperature: 1.150000 Total energy: -425.108415 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -425.108415 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -425.370089 (E_RNA) where: Base-Base interactions energy: -284.414 where: short stacking energy: -138.593 Base-Backbone interact. energy: -0.232 local terms energy: -140.724728 where: bonds (distance) C4'-P energy: -25.139 bonds (distance) P-C4' energy: -23.104 flat angles C4'-P-C4' energy: -28.622 flat angles P-C4'-P energy: -20.462 tors. eta vs tors. theta energy: -43.398 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: 7, replica: 6 ===================================== Write number: 432 Temperature: 1.200000 Total energy: -409.303023 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -409.303023 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -409.612227 (E_RNA) where: Base-Base interactions energy: -278.853 where: short stacking energy: -115.827 Base-Backbone interact. energy: -0.056 local terms energy: -130.702837 where: bonds (distance) C4'-P energy: -25.835 bonds (distance) P-C4' energy: -26.427 flat angles C4'-P-C4' energy: -25.633 flat angles P-C4'-P energy: -22.840 tors. eta vs tors. theta energy: -29.967 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: 10 ===================================== Write number: 432 Temperature: 1.250000 Total energy: -403.989332 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -403.989332 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -404.400159 (E_RNA) where: Base-Base interactions energy: -291.174 where: short stacking energy: -126.822 Base-Backbone interact. energy: -0.479 local terms energy: -112.747208 where: bonds (distance) C4'-P energy: -22.912 bonds (distance) P-C4' energy: -15.167 flat angles C4'-P-C4' energy: -22.456 flat angles P-C4'-P energy: -13.893 tors. eta vs tors. theta energy: -38.319 Dist. restrs. and SS energy: 0.411 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 432 Temperature: 1.300000 Total energy: -351.846221 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -351.846221 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -352.366551 (E_RNA) where: Base-Base interactions energy: -247.673 where: short stacking energy: -110.769 Base-Backbone interact. energy: -1.000 local terms energy: -103.692870 where: bonds (distance) C4'-P energy: -23.531 bonds (distance) P-C4' energy: -19.637 flat angles C4'-P-C4' energy: -22.506 flat angles P-C4'-P energy: -8.048 tors. eta vs tors. theta energy: -29.971 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: 10, replica: 1 ===================================== Write number: 432 Temperature: 1.350000 Total energy: -356.148927 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -356.148927 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -357.758601 (E_RNA) where: Base-Base interactions energy: -252.766 where: short stacking energy: -110.197 Base-Backbone interact. energy: -0.265 local terms energy: -104.727327 where: bonds (distance) C4'-P energy: -21.417 bonds (distance) P-C4' energy: -16.112 flat angles C4'-P-C4' energy: -24.792 flat angles P-C4'-P energy: -15.715 tors. eta vs tors. theta energy: -26.692 Dist. restrs. and SS energy: 1.610 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 433 Temperature: 0.900000 Total energy: -463.389627 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -463.389627 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -463.407013 (E_RNA) where: Base-Base interactions energy: -309.918 where: short stacking energy: -139.993 Base-Backbone interact. energy: -0.018 local terms energy: -153.471026 where: bonds (distance) C4'-P energy: -32.003 bonds (distance) P-C4' energy: -26.246 flat angles C4'-P-C4' energy: -32.120 flat angles P-C4'-P energy: -22.448 tors. eta vs tors. theta energy: -40.654 Dist. restrs. and SS energy: 0.017 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 433 Temperature: 0.950000 Total energy: -456.248924 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -456.248924 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -457.676695 (E_RNA) where: Base-Base interactions energy: -304.237 where: short stacking energy: -147.072 Base-Backbone interact. energy: -0.398 local terms energy: -153.042327 where: bonds (distance) C4'-P energy: -27.700 bonds (distance) P-C4' energy: -27.544 flat angles C4'-P-C4' energy: -32.175 flat angles P-C4'-P energy: -20.286 tors. eta vs tors. theta energy: -45.338 Dist. restrs. and SS energy: 1.428 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 433 Temperature: 1.000000 Total energy: -456.656583 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -456.656583 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -456.921756 (E_RNA) where: Base-Base interactions energy: -314.077 where: short stacking energy: -141.702 Base-Backbone interact. energy: -1.022 local terms energy: -141.822704 where: bonds (distance) C4'-P energy: -25.459 bonds (distance) P-C4' energy: -27.614 flat angles C4'-P-C4' energy: -29.721 flat angles P-C4'-P energy: -15.486 tors. eta vs tors. theta energy: -43.543 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: 4, replica: 7 ===================================== Write number: 433 Temperature: 1.050000 Total energy: -451.945448 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -451.945448 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -452.017589 (E_RNA) where: Base-Base interactions energy: -313.226 where: short stacking energy: -152.189 Base-Backbone interact. energy: -0.007 local terms energy: -138.783918 where: bonds (distance) C4'-P energy: -15.032 bonds (distance) P-C4' energy: -27.973 flat angles C4'-P-C4' energy: -31.760 flat angles P-C4'-P energy: -19.522 tors. eta vs tors. theta energy: -44.496 Dist. restrs. and SS energy: 0.072 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 433 Temperature: 1.100000 Total energy: -447.587536 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -447.587536 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -447.681596 (E_RNA) where: Base-Base interactions energy: -308.974 where: short stacking energy: -144.893 Base-Backbone interact. energy: -0.498 local terms energy: -138.208912 where: bonds (distance) C4'-P energy: -27.372 bonds (distance) P-C4' energy: -26.624 flat angles C4'-P-C4' energy: -25.215 flat angles P-C4'-P energy: -12.416 tors. eta vs tors. theta energy: -46.581 Dist. restrs. and SS energy: 0.094 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 433 Temperature: 1.150000 Total energy: -438.528760 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -438.528760 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -438.652170 (E_RNA) where: Base-Base interactions energy: -301.013 where: short stacking energy: -136.860 Base-Backbone interact. energy: -0.465 local terms energy: -137.174416 where: bonds (distance) C4'-P energy: -28.979 bonds (distance) P-C4' energy: -13.487 flat angles C4'-P-C4' energy: -29.847 flat angles P-C4'-P energy: -22.498 tors. eta vs tors. theta energy: -42.364 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: 6 ===================================== Write number: 433 Temperature: 1.200000 Total energy: -385.168591 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -385.168591 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -385.300707 (E_RNA) where: Base-Base interactions energy: -262.730 where: short stacking energy: -113.156 Base-Backbone interact. energy: -0.468 local terms energy: -122.102258 where: bonds (distance) C4'-P energy: -14.782 bonds (distance) P-C4' energy: -27.642 flat angles C4'-P-C4' energy: -26.553 flat angles P-C4'-P energy: -21.767 tors. eta vs tors. theta energy: -31.358 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: 3 ===================================== Write number: 433 Temperature: 1.250000 Total energy: -388.162044 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -388.162044 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -388.708291 (E_RNA) where: Base-Base interactions energy: -261.121 where: short stacking energy: -122.553 Base-Backbone interact. energy: -0.076 local terms energy: -127.511011 where: bonds (distance) C4'-P energy: -16.965 bonds (distance) P-C4' energy: -31.763 flat angles C4'-P-C4' energy: -23.682 flat angles P-C4'-P energy: -17.336 tors. eta vs tors. theta energy: -37.765 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: 10 ===================================== Write number: 433 Temperature: 1.300000 Total energy: -373.876338 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -373.876338 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -374.594450 (E_RNA) where: Base-Base interactions energy: -244.866 where: short stacking energy: -124.073 Base-Backbone interact. energy: -0.474 local terms energy: -129.254780 where: bonds (distance) C4'-P energy: -20.784 bonds (distance) P-C4' energy: -26.428 flat angles C4'-P-C4' energy: -27.516 flat angles P-C4'-P energy: -16.529 tors. eta vs tors. theta energy: -37.998 Dist. restrs. and SS energy: 0.718 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 433 Temperature: 1.350000 Total energy: -362.997262 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -362.997262 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -363.247924 (E_RNA) where: Base-Base interactions energy: -241.374 where: short stacking energy: -107.784 Base-Backbone interact. energy: -0.133 local terms energy: -121.741106 where: bonds (distance) C4'-P energy: -22.942 bonds (distance) P-C4' energy: -19.547 flat angles C4'-P-C4' energy: -20.322 flat angles P-C4'-P energy: -18.210 tors. eta vs tors. theta energy: -40.720 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: 8 ===================================== Write number: 434 Temperature: 0.900000 Total energy: -466.076024 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -466.076024 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -467.531657 (E_RNA) where: Base-Base interactions energy: -320.202 where: short stacking energy: -143.716 Base-Backbone interact. energy: -0.007 local terms energy: -147.322795 where: bonds (distance) C4'-P energy: -22.510 bonds (distance) P-C4' energy: -29.928 flat angles C4'-P-C4' energy: -28.408 flat angles P-C4'-P energy: -22.206 tors. eta vs tors. theta energy: -44.271 Dist. restrs. and SS energy: 1.456 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 434 Temperature: 0.950000 Total energy: -455.367391 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -455.367391 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -455.543427 (E_RNA) where: Base-Base interactions energy: -325.210 where: short stacking energy: -143.930 Base-Backbone interact. energy: -0.325 local terms energy: -130.008266 where: bonds (distance) C4'-P energy: -24.539 bonds (distance) P-C4' energy: -26.006 flat angles C4'-P-C4' energy: -27.360 flat angles P-C4'-P energy: -12.233 tors. eta vs tors. theta energy: -39.871 Dist. restrs. and SS energy: 0.176 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 434 Temperature: 1.000000 Total energy: -456.321871 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -456.321871 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -457.217371 (E_RNA) where: Base-Base interactions energy: -312.168 where: short stacking energy: -141.069 Base-Backbone interact. energy: -0.040 local terms energy: -145.009295 where: bonds (distance) C4'-P energy: -22.023 bonds (distance) P-C4' energy: -24.728 flat angles C4'-P-C4' energy: -31.375 flat angles P-C4'-P energy: -21.346 tors. eta vs tors. theta energy: -45.538 Dist. restrs. and SS energy: 0.896 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 434 Temperature: 1.050000 Total energy: -451.768856 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -451.768856 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -452.365405 (E_RNA) where: Base-Base interactions energy: -303.722 where: short stacking energy: -143.905 Base-Backbone interact. energy: -0.083 local terms energy: -148.560645 where: bonds (distance) C4'-P energy: -22.084 bonds (distance) P-C4' energy: -31.246 flat angles C4'-P-C4' energy: -28.555 flat angles P-C4'-P energy: -23.262 tors. eta vs tors. theta energy: -43.413 Dist. restrs. and SS energy: 0.597 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 434 Temperature: 1.100000 Total energy: -431.967485 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -431.967485 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -432.287834 (E_RNA) where: Base-Base interactions energy: -288.568 where: short stacking energy: -137.313 Base-Backbone interact. energy: -0.092 local terms energy: -143.627512 where: bonds (distance) C4'-P energy: -24.532 bonds (distance) P-C4' energy: -29.760 flat angles C4'-P-C4' energy: -26.269 flat angles P-C4'-P energy: -22.149 tors. eta vs tors. theta energy: -40.918 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: 6, replica: 2 ===================================== Write number: 434 Temperature: 1.150000 Total energy: -440.461822 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -440.461822 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -441.533077 (E_RNA) where: Base-Base interactions energy: -298.633 where: short stacking energy: -123.932 Base-Backbone interact. energy: -0.415 local terms energy: -142.484968 where: bonds (distance) C4'-P energy: -27.730 bonds (distance) P-C4' energy: -24.760 flat angles C4'-P-C4' energy: -28.831 flat angles P-C4'-P energy: -19.365 tors. eta vs tors. theta energy: -41.799 Dist. restrs. and SS energy: 1.071 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 434 Temperature: 1.200000 Total energy: -385.853552 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -385.853552 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -385.875078 (E_RNA) where: Base-Base interactions energy: -264.435 where: short stacking energy: -122.894 Base-Backbone interact. energy: -0.176 local terms energy: -121.263893 where: bonds (distance) C4'-P energy: -27.842 bonds (distance) P-C4' energy: -23.738 flat angles C4'-P-C4' energy: -25.227 flat angles P-C4'-P energy: -16.840 tors. eta vs tors. theta energy: -27.617 Dist. restrs. and SS energy: 0.022 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 434 Temperature: 1.250000 Total energy: -379.577678 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -379.577678 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -381.072669 (E_RNA) where: Base-Base interactions energy: -273.011 where: short stacking energy: -106.495 Base-Backbone interact. energy: -1.340 local terms energy: -106.720955 where: bonds (distance) C4'-P energy: -16.293 bonds (distance) P-C4' energy: -19.244 flat angles C4'-P-C4' energy: -23.114 flat angles P-C4'-P energy: -18.874 tors. eta vs tors. theta energy: -29.195 Dist. restrs. and SS energy: 1.495 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 434 Temperature: 1.300000 Total energy: -325.086323 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -325.086323 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -325.790298 (E_RNA) where: Base-Base interactions energy: -204.357 where: short stacking energy: -89.639 Base-Backbone interact. energy: -0.154 local terms energy: -121.279057 where: bonds (distance) C4'-P energy: -23.605 bonds (distance) P-C4' energy: -28.283 flat angles C4'-P-C4' energy: -25.052 flat angles P-C4'-P energy: -16.459 tors. eta vs tors. theta energy: -27.880 Dist. restrs. and SS energy: 0.704 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 434 Temperature: 1.350000 Total energy: -347.340610 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -347.340610 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -348.240830 (E_RNA) where: Base-Base interactions energy: -239.368 where: short stacking energy: -102.576 Base-Backbone interact. energy: -0.498 local terms energy: -108.375152 where: bonds (distance) C4'-P energy: -21.554 bonds (distance) P-C4' energy: -22.983 flat angles C4'-P-C4' energy: -19.744 flat angles P-C4'-P energy: -12.098 tors. eta vs tors. theta energy: -31.996 Dist. restrs. and SS energy: 0.900 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 435 Temperature: 0.900000 Total energy: -474.860037 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -474.860037 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -476.436853 (E_RNA) where: Base-Base interactions energy: -336.090 where: short stacking energy: -153.987 Base-Backbone interact. energy: -0.756 local terms energy: -139.591500 where: bonds (distance) C4'-P energy: -19.489 bonds (distance) P-C4' energy: -25.704 flat angles C4'-P-C4' energy: -30.558 flat angles P-C4'-P energy: -15.354 tors. eta vs tors. theta energy: -48.486 Dist. restrs. and SS energy: 1.577 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 435 Temperature: 0.950000 Total energy: -457.255275 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -457.255275 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -457.643156 (E_RNA) where: Base-Base interactions energy: -311.274 where: short stacking energy: -136.992 Base-Backbone interact. energy: -0.285 local terms energy: -146.084641 where: bonds (distance) C4'-P energy: -28.511 bonds (distance) P-C4' energy: -27.552 flat angles C4'-P-C4' energy: -27.317 flat angles P-C4'-P energy: -21.826 tors. eta vs tors. theta energy: -40.879 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: 7 ===================================== Write number: 435 Temperature: 1.000000 Total energy: -451.606775 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -451.606775 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -451.752817 (E_RNA) where: Base-Base interactions energy: -302.172 where: short stacking energy: -143.534 Base-Backbone interact. energy: -0.270 local terms energy: -149.310959 where: bonds (distance) C4'-P energy: -26.702 bonds (distance) P-C4' energy: -21.534 flat angles C4'-P-C4' energy: -29.364 flat angles P-C4'-P energy: -23.735 tors. eta vs tors. theta energy: -47.975 Dist. restrs. and SS energy: 0.146 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 435 Temperature: 1.050000 Total energy: -438.697515 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -438.697515 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -438.771855 (E_RNA) where: Base-Base interactions energy: -301.444 where: short stacking energy: -144.053 Base-Backbone interact. energy: 0.247 local terms energy: -137.574907 where: bonds (distance) C4'-P energy: -23.998 bonds (distance) P-C4' energy: -23.142 flat angles C4'-P-C4' energy: -25.718 flat angles P-C4'-P energy: -20.236 tors. eta vs tors. theta energy: -44.480 Dist. restrs. and SS energy: 0.074 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 435 Temperature: 1.100000 Total energy: -430.585471 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -430.585471 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -431.913947 (E_RNA) where: Base-Base interactions energy: -295.367 where: short stacking energy: -135.953 Base-Backbone interact. energy: -0.106 local terms energy: -136.440176 where: bonds (distance) C4'-P energy: -17.391 bonds (distance) P-C4' energy: -28.307 flat angles C4'-P-C4' energy: -29.790 flat angles P-C4'-P energy: -18.381 tors. eta vs tors. theta energy: -42.571 Dist. restrs. and SS energy: 1.328 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 435 Temperature: 1.150000 Total energy: -430.774422 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -430.774422 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -431.017129 (E_RNA) where: Base-Base interactions energy: -296.563 where: short stacking energy: -132.627 Base-Backbone interact. energy: -0.314 local terms energy: -134.140452 where: bonds (distance) C4'-P energy: -20.647 bonds (distance) P-C4' energy: -23.431 flat angles C4'-P-C4' energy: -30.893 flat angles P-C4'-P energy: -18.590 tors. eta vs tors. theta energy: -40.579 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: 2 ===================================== Write number: 435 Temperature: 1.200000 Total energy: -418.731107 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -418.731107 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -419.757966 (E_RNA) where: Base-Base interactions energy: -299.753 where: short stacking energy: -129.347 Base-Backbone interact. energy: -0.803 local terms energy: -119.202018 where: bonds (distance) C4'-P energy: -16.189 bonds (distance) P-C4' energy: -13.457 flat angles C4'-P-C4' energy: -30.097 flat angles P-C4'-P energy: -20.842 tors. eta vs tors. theta energy: -38.616 Dist. restrs. and SS energy: 1.027 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 435 Temperature: 1.250000 Total energy: -377.580145 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -377.580145 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -380.673496 (E_RNA) where: Base-Base interactions energy: -245.289 where: short stacking energy: -104.312 Base-Backbone interact. energy: -0.187 local terms energy: -135.198091 where: bonds (distance) C4'-P energy: -24.378 bonds (distance) P-C4' energy: -27.483 flat angles C4'-P-C4' energy: -28.071 flat angles P-C4'-P energy: -20.976 tors. eta vs tors. theta energy: -34.289 Dist. restrs. and SS energy: 3.093 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 435 Temperature: 1.300000 Total energy: -382.875806 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -382.875806 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -382.979624 (E_RNA) where: Base-Base interactions energy: -258.571 where: short stacking energy: -124.486 Base-Backbone interact. energy: -0.343 local terms energy: -124.065720 where: bonds (distance) C4'-P energy: -23.810 bonds (distance) P-C4' energy: -16.273 flat angles C4'-P-C4' energy: -25.593 flat angles P-C4'-P energy: -23.120 tors. eta vs tors. theta energy: -35.269 Dist. restrs. and SS energy: 0.104 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 435 Temperature: 1.350000 Total energy: -345.786374 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -345.786374 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -347.122897 (E_RNA) where: Base-Base interactions energy: -237.330 where: short stacking energy: -100.415 Base-Backbone interact. energy: 0.570 local terms energy: -110.363563 where: bonds (distance) C4'-P energy: -18.975 bonds (distance) P-C4' energy: -23.658 flat angles C4'-P-C4' energy: -27.331 flat angles P-C4'-P energy: -11.807 tors. eta vs tors. theta energy: -28.593 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: 1, replica: 8 ===================================== Write number: 436 Temperature: 0.900000 Total energy: -481.540596 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.540596 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.033593 (E_RNA) where: Base-Base interactions energy: -328.205 where: short stacking energy: -148.865 Base-Backbone interact. energy: -0.004 local terms energy: -155.824998 where: bonds (distance) C4'-P energy: -26.584 bonds (distance) P-C4' energy: -32.846 flat angles C4'-P-C4' energy: -28.257 flat angles P-C4'-P energy: -22.942 tors. eta vs tors. theta energy: -45.196 Dist. restrs. and SS energy: 2.493 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 436 Temperature: 0.950000 Total energy: -464.954448 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -464.954448 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -465.210018 (E_RNA) where: Base-Base interactions energy: -323.018 where: short stacking energy: -144.761 Base-Backbone interact. energy: -0.050 local terms energy: -142.141995 where: bonds (distance) C4'-P energy: -31.594 bonds (distance) P-C4' energy: -21.504 flat angles C4'-P-C4' energy: -25.805 flat angles P-C4'-P energy: -18.446 tors. eta vs tors. theta energy: -44.793 Dist. restrs. and SS energy: 0.256 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 436 Temperature: 1.000000 Total energy: -462.120284 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -462.120284 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -462.172335 (E_RNA) where: Base-Base interactions energy: -314.259 where: short stacking energy: -148.490 Base-Backbone interact. energy: -0.002 local terms energy: -147.910687 where: bonds (distance) C4'-P energy: -23.401 bonds (distance) P-C4' energy: -27.159 flat angles C4'-P-C4' energy: -30.718 flat angles P-C4'-P energy: -22.897 tors. eta vs tors. theta energy: -43.736 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: 4 ===================================== Write number: 436 Temperature: 1.050000 Total energy: -442.790108 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -442.790108 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -442.886271 (E_RNA) where: Base-Base interactions energy: -291.026 where: short stacking energy: -140.519 Base-Backbone interact. energy: -0.010 local terms energy: -151.850774 where: bonds (distance) C4'-P energy: -28.630 bonds (distance) P-C4' energy: -26.188 flat angles C4'-P-C4' energy: -29.050 flat angles P-C4'-P energy: -23.665 tors. eta vs tors. theta energy: -44.317 Dist. restrs. and SS energy: 0.096 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 436 Temperature: 1.100000 Total energy: -437.213196 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -437.213196 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -437.539492 (E_RNA) where: Base-Base interactions energy: -296.020 where: short stacking energy: -131.648 Base-Backbone interact. energy: -0.533 local terms energy: -140.987095 where: bonds (distance) C4'-P energy: -25.215 bonds (distance) P-C4' energy: -22.950 flat angles C4'-P-C4' energy: -29.050 flat angles P-C4'-P energy: -20.088 tors. eta vs tors. theta energy: -43.685 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: 5 ===================================== Write number: 436 Temperature: 1.150000 Total energy: -418.158183 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -418.158183 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -418.613861 (E_RNA) where: Base-Base interactions energy: -281.541 where: short stacking energy: -126.837 Base-Backbone interact. energy: 0.602 local terms energy: -137.673874 where: bonds (distance) C4'-P energy: -28.467 bonds (distance) P-C4' energy: -29.641 flat angles C4'-P-C4' energy: -26.393 flat angles P-C4'-P energy: -13.284 tors. eta vs tors. theta energy: -39.888 Dist. restrs. and SS energy: 0.456 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 436 Temperature: 1.200000 Total energy: -413.740362 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -413.740362 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -414.884161 (E_RNA) where: Base-Base interactions energy: -279.574 where: short stacking energy: -126.514 Base-Backbone interact. energy: -0.362 local terms energy: -134.947620 where: bonds (distance) C4'-P energy: -21.955 bonds (distance) P-C4' energy: -22.125 flat angles C4'-P-C4' energy: -26.162 flat angles P-C4'-P energy: -22.611 tors. eta vs tors. theta energy: -42.094 Dist. restrs. and SS energy: 1.144 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 436 Temperature: 1.250000 Total energy: -412.170450 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -412.170450 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -412.458205 (E_RNA) where: Base-Base interactions energy: -286.219 where: short stacking energy: -123.713 Base-Backbone interact. energy: -0.195 local terms energy: -126.044753 where: bonds (distance) C4'-P energy: -22.176 bonds (distance) P-C4' energy: -20.883 flat angles C4'-P-C4' energy: -29.131 flat angles P-C4'-P energy: -13.514 tors. eta vs tors. theta energy: -40.341 Dist. restrs. and SS energy: 0.288 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 436 Temperature: 1.300000 Total energy: -345.252764 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -345.252764 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -345.537912 (E_RNA) where: Base-Base interactions energy: -241.263 where: short stacking energy: -109.035 Base-Backbone interact. energy: -0.106 local terms energy: -104.169394 where: bonds (distance) C4'-P energy: -27.249 bonds (distance) P-C4' energy: -12.223 flat angles C4'-P-C4' energy: -20.721 flat angles P-C4'-P energy: -12.622 tors. eta vs tors. theta energy: -31.354 Dist. restrs. and SS energy: 0.285 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 436 Temperature: 1.350000 Total energy: -347.474432 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -347.474432 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -347.854203 (E_RNA) where: Base-Base interactions energy: -234.391 where: short stacking energy: -116.933 Base-Backbone interact. energy: -0.085 local terms energy: -113.377238 where: bonds (distance) C4'-P energy: -22.768 bonds (distance) P-C4' energy: -20.362 flat angles C4'-P-C4' energy: -22.230 flat angles P-C4'-P energy: -12.882 tors. eta vs tors. theta energy: -35.136 Dist. restrs. and SS energy: 0.380 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 437 Temperature: 0.900000 Total energy: -454.473583 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -454.473583 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -454.648849 (E_RNA) where: Base-Base interactions energy: -303.300 where: short stacking energy: -147.229 Base-Backbone interact. energy: -0.314 local terms energy: -151.034683 where: bonds (distance) C4'-P energy: -24.096 bonds (distance) P-C4' energy: -28.925 flat angles C4'-P-C4' energy: -30.885 flat angles P-C4'-P energy: -20.566 tors. eta vs tors. theta energy: -46.562 Dist. restrs. and SS energy: 0.175 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 437 Temperature: 0.950000 Total energy: -458.758048 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -458.758048 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -458.889671 (E_RNA) where: Base-Base interactions energy: -322.437 where: short stacking energy: -147.056 Base-Backbone interact. energy: -0.018 local terms energy: -136.434824 where: bonds (distance) C4'-P energy: -25.136 bonds (distance) P-C4' energy: -31.148 flat angles C4'-P-C4' energy: -22.187 flat angles P-C4'-P energy: -17.466 tors. eta vs tors. theta energy: -40.498 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: 437 Temperature: 1.000000 Total energy: -462.753211 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -462.753211 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -463.851795 (E_RNA) where: Base-Base interactions energy: -320.481 where: short stacking energy: -144.234 Base-Backbone interact. energy: -0.356 local terms energy: -143.015063 where: bonds (distance) C4'-P energy: -26.519 bonds (distance) P-C4' energy: -24.633 flat angles C4'-P-C4' energy: -28.624 flat angles P-C4'-P energy: -18.111 tors. eta vs tors. theta energy: -45.127 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: 4, replica: 6 ===================================== Write number: 437 Temperature: 1.050000 Total energy: -439.233356 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -439.233356 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -439.530619 (E_RNA) where: Base-Base interactions energy: -305.156 where: short stacking energy: -127.755 Base-Backbone interact. energy: -0.033 local terms energy: -134.342442 where: bonds (distance) C4'-P energy: -24.050 bonds (distance) P-C4' energy: -28.632 flat angles C4'-P-C4' energy: -29.945 flat angles P-C4'-P energy: -15.333 tors. eta vs tors. theta energy: -36.382 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: 4 ===================================== Write number: 437 Temperature: 1.100000 Total energy: -426.866523 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -426.866523 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -427.178851 (E_RNA) where: Base-Base interactions energy: -285.084 where: short stacking energy: -138.305 Base-Backbone interact. energy: -0.188 local terms energy: -141.906680 where: bonds (distance) C4'-P energy: -23.176 bonds (distance) P-C4' energy: -27.966 flat angles C4'-P-C4' energy: -27.951 flat angles P-C4'-P energy: -17.661 tors. eta vs tors. theta energy: -45.153 Dist. restrs. and SS energy: 0.312 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 437 Temperature: 1.150000 Total energy: -383.378691 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -383.378691 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -383.943253 (E_RNA) where: Base-Base interactions energy: -269.822 where: short stacking energy: -122.413 Base-Backbone interact. energy: -0.126 local terms energy: -113.994975 where: bonds (distance) C4'-P energy: -17.411 bonds (distance) P-C4' energy: -24.283 flat angles C4'-P-C4' energy: -23.303 flat angles P-C4'-P energy: -13.462 tors. eta vs tors. theta energy: -35.536 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: 7, replica: 5 ===================================== Write number: 437 Temperature: 1.200000 Total energy: -416.861903 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -416.861903 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -417.308414 (E_RNA) where: Base-Base interactions energy: -282.528 where: short stacking energy: -130.952 Base-Backbone interact. energy: 1.559 local terms energy: -136.339395 where: bonds (distance) C4'-P energy: -23.183 bonds (distance) P-C4' energy: -25.022 flat angles C4'-P-C4' energy: -24.370 flat angles P-C4'-P energy: -22.657 tors. eta vs tors. theta energy: -41.107 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: 8, replica: 3 ===================================== Write number: 437 Temperature: 1.250000 Total energy: -359.381179 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -359.381179 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -362.593463 (E_RNA) where: Base-Base interactions energy: -242.588 where: short stacking energy: -112.575 Base-Backbone interact. energy: 0.735 local terms energy: -120.740440 where: bonds (distance) C4'-P energy: -21.879 bonds (distance) P-C4' energy: -27.014 flat angles C4'-P-C4' energy: -26.227 flat angles P-C4'-P energy: -11.914 tors. eta vs tors. theta energy: -33.706 Dist. restrs. and SS energy: 3.212 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 437 Temperature: 1.300000 Total energy: -360.311842 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -360.311842 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -360.433876 (E_RNA) where: Base-Base interactions energy: -268.854 where: short stacking energy: -110.332 Base-Backbone interact. energy: -0.189 local terms energy: -91.390554 where: bonds (distance) C4'-P energy: -10.230 bonds (distance) P-C4' energy: -15.032 flat angles C4'-P-C4' energy: -14.594 flat angles P-C4'-P energy: -18.709 tors. eta vs tors. theta energy: -32.826 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: 10 ===================================== Write number: 437 Temperature: 1.350000 Total energy: -356.900445 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -356.900445 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -357.222771 (E_RNA) where: Base-Base interactions energy: -247.392 where: short stacking energy: -104.247 Base-Backbone interact. energy: 0.374 local terms energy: -110.204682 where: bonds (distance) C4'-P energy: -25.804 bonds (distance) P-C4' energy: -23.681 flat angles C4'-P-C4' energy: -17.407 flat angles P-C4'-P energy: -15.857 tors. eta vs tors. theta energy: -27.455 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: 9 ===================================== Write number: 438 Temperature: 0.900000 Total energy: -463.847107 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -463.847107 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -463.991248 (E_RNA) where: Base-Base interactions energy: -316.602 where: short stacking energy: -154.917 Base-Backbone interact. energy: -0.000 local terms energy: -147.389230 where: bonds (distance) C4'-P energy: -23.351 bonds (distance) P-C4' energy: -24.112 flat angles C4'-P-C4' energy: -30.377 flat angles P-C4'-P energy: -22.837 tors. eta vs tors. theta energy: -46.712 Dist. restrs. and SS energy: 0.144 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 438 Temperature: 0.950000 Total energy: -451.209879 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -451.209879 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -452.585033 (E_RNA) where: Base-Base interactions energy: -303.649 where: short stacking energy: -140.958 Base-Backbone interact. energy: -0.001 local terms energy: -148.934641 where: bonds (distance) C4'-P energy: -31.251 bonds (distance) P-C4' energy: -22.302 flat angles C4'-P-C4' energy: -32.171 flat angles P-C4'-P energy: -20.201 tors. eta vs tors. theta energy: -43.010 Dist. restrs. and SS energy: 1.375 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 438 Temperature: 1.000000 Total energy: -447.567540 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -447.567540 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -448.420227 (E_RNA) where: Base-Base interactions energy: -299.418 where: short stacking energy: -134.654 Base-Backbone interact. energy: -0.183 local terms energy: -148.819580 where: bonds (distance) C4'-P energy: -29.045 bonds (distance) P-C4' energy: -24.017 flat angles C4'-P-C4' energy: -32.122 flat angles P-C4'-P energy: -19.783 tors. eta vs tors. theta energy: -43.853 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: 4, replica: 6 ===================================== Write number: 438 Temperature: 1.050000 Total energy: -445.530170 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -445.530170 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -445.629878 (E_RNA) where: Base-Base interactions energy: -306.534 where: short stacking energy: -122.253 Base-Backbone interact. energy: -0.052 local terms energy: -139.043289 where: bonds (distance) C4'-P energy: -25.515 bonds (distance) P-C4' energy: -31.104 flat angles C4'-P-C4' energy: -26.573 flat angles P-C4'-P energy: -15.387 tors. eta vs tors. theta energy: -40.464 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: 2 ===================================== Write number: 438 Temperature: 1.100000 Total energy: -409.316062 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -409.316062 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -411.444822 (E_RNA) where: Base-Base interactions energy: -277.852 where: short stacking energy: -123.638 Base-Backbone interact. energy: -1.326 local terms energy: -132.266816 where: bonds (distance) C4'-P energy: -27.832 bonds (distance) P-C4' energy: -20.761 flat angles C4'-P-C4' energy: -28.571 flat angles P-C4'-P energy: -19.456 tors. eta vs tors. theta energy: -35.647 Dist. restrs. and SS energy: 2.129 (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: 4 ===================================== Write number: 438 Temperature: 1.150000 Total energy: -429.247075 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -429.247075 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -429.668544 (E_RNA) where: Base-Base interactions energy: -275.056 where: short stacking energy: -134.694 Base-Backbone interact. energy: -0.391 local terms energy: -154.221365 where: bonds (distance) C4'-P energy: -28.584 bonds (distance) P-C4' energy: -25.907 flat angles C4'-P-C4' energy: -31.322 flat angles P-C4'-P energy: -24.367 tors. eta vs tors. theta energy: -44.041 Dist. restrs. and SS energy: 0.421 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 438 Temperature: 1.200000 Total energy: -404.776585 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -404.776585 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -406.820211 (E_RNA) where: Base-Base interactions energy: -280.161 where: short stacking energy: -127.187 Base-Backbone interact. energy: -0.247 local terms energy: -126.412334 where: bonds (distance) C4'-P energy: -23.564 bonds (distance) P-C4' energy: -16.769 flat angles C4'-P-C4' energy: -26.368 flat angles P-C4'-P energy: -17.819 tors. eta vs tors. theta energy: -41.892 Dist. restrs. and SS energy: 2.044 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 438 Temperature: 1.250000 Total energy: -408.525802 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -408.525802 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -408.685112 (E_RNA) where: Base-Base interactions energy: -286.169 where: short stacking energy: -118.188 Base-Backbone interact. energy: -1.083 local terms energy: -121.433160 where: bonds (distance) C4'-P energy: -24.618 bonds (distance) P-C4' energy: -22.357 flat angles C4'-P-C4' energy: -26.529 flat angles P-C4'-P energy: -10.402 tors. eta vs tors. theta energy: -37.527 Dist. restrs. and SS energy: 0.159 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 438 Temperature: 1.300000 Total energy: -383.155690 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -383.155690 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -384.685584 (E_RNA) where: Base-Base interactions energy: -265.266 where: short stacking energy: -112.428 Base-Backbone interact. energy: -0.401 local terms energy: -119.019296 where: bonds (distance) C4'-P energy: -19.359 bonds (distance) P-C4' energy: -24.420 flat angles C4'-P-C4' energy: -26.686 flat angles P-C4'-P energy: -15.124 tors. eta vs tors. theta energy: -33.431 Dist. restrs. and SS energy: 1.530 (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: 1 ===================================== Write number: 438 Temperature: 1.350000 Total energy: -364.352471 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -364.352471 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -364.420358 (E_RNA) where: Base-Base interactions energy: -240.992 where: short stacking energy: -111.967 Base-Backbone interact. energy: -0.049 local terms energy: -123.379431 where: bonds (distance) C4'-P energy: -18.396 bonds (distance) P-C4' energy: -28.546 flat angles C4'-P-C4' energy: -25.442 flat angles P-C4'-P energy: -19.522 tors. eta vs tors. theta energy: -31.474 Dist. restrs. and SS energy: 0.068 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 439 Temperature: 0.900000 Total energy: -465.213117 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -465.213117 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -465.538345 (E_RNA) where: Base-Base interactions energy: -316.760 where: short stacking energy: -150.072 Base-Backbone interact. energy: -0.158 local terms energy: -148.620793 where: bonds (distance) C4'-P energy: -26.280 bonds (distance) P-C4' energy: -23.446 flat angles C4'-P-C4' energy: -31.784 flat angles P-C4'-P energy: -22.125 tors. eta vs tors. theta energy: -44.987 Dist. restrs. and SS energy: 0.325 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 439 Temperature: 0.950000 Total energy: -452.074177 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -452.074177 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -452.258994 (E_RNA) where: Base-Base interactions energy: -301.628 where: short stacking energy: -141.080 Base-Backbone interact. energy: -0.671 local terms energy: -149.959643 where: bonds (distance) C4'-P energy: -31.084 bonds (distance) P-C4' energy: -19.897 flat angles C4'-P-C4' energy: -31.413 flat angles P-C4'-P energy: -23.487 tors. eta vs tors. theta energy: -44.079 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: 7 ===================================== Write number: 439 Temperature: 1.000000 Total energy: -444.716956 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -444.716956 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -444.807978 (E_RNA) where: Base-Base interactions energy: -298.937 where: short stacking energy: -149.473 Base-Backbone interact. energy: -0.182 local terms energy: -145.689123 where: bonds (distance) C4'-P energy: -25.383 bonds (distance) P-C4' energy: -26.198 flat angles C4'-P-C4' energy: -30.879 flat angles P-C4'-P energy: -17.383 tors. eta vs tors. theta energy: -45.846 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: 6 ===================================== Write number: 439 Temperature: 1.050000 Total energy: -460.112925 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -460.112925 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -460.190366 (E_RNA) where: Base-Base interactions energy: -320.220 where: short stacking energy: -138.471 Base-Backbone interact. energy: -1.365 local terms energy: -138.605581 where: bonds (distance) C4'-P energy: -28.885 bonds (distance) P-C4' energy: -25.786 flat angles C4'-P-C4' energy: -28.220 flat angles P-C4'-P energy: -18.895 tors. eta vs tors. theta energy: -36.819 Dist. restrs. and SS energy: 0.077 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 439 Temperature: 1.100000 Total energy: -429.456560 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -429.456560 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -429.670561 (E_RNA) where: Base-Base interactions energy: -286.977 where: short stacking energy: -120.845 Base-Backbone interact. energy: 1.066 local terms energy: -143.759356 where: bonds (distance) C4'-P energy: -27.675 bonds (distance) P-C4' energy: -27.707 flat angles C4'-P-C4' energy: -30.240 flat angles P-C4'-P energy: -21.609 tors. eta vs tors. theta energy: -36.529 Dist. restrs. and SS energy: 0.214 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 439 Temperature: 1.150000 Total energy: -432.705064 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -432.705064 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -433.439991 (E_RNA) where: Base-Base interactions energy: -308.527 where: short stacking energy: -138.406 Base-Backbone interact. energy: -0.381 local terms energy: -124.532050 where: bonds (distance) C4'-P energy: -23.703 bonds (distance) P-C4' energy: -24.520 flat angles C4'-P-C4' energy: -20.543 flat angles P-C4'-P energy: -18.208 tors. eta vs tors. theta energy: -37.558 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: 3 ===================================== Write number: 439 Temperature: 1.200000 Total energy: -389.618760 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -389.618760 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -391.672140 (E_RNA) where: Base-Base interactions energy: -269.909 where: short stacking energy: -113.235 Base-Backbone interact. energy: -0.518 local terms energy: -121.244997 where: bonds (distance) C4'-P energy: -18.147 bonds (distance) P-C4' energy: -25.893 flat angles C4'-P-C4' energy: -26.970 flat angles P-C4'-P energy: -18.354 tors. eta vs tors. theta energy: -31.880 Dist. restrs. and SS energy: 2.053 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 439 Temperature: 1.250000 Total energy: -378.716723 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -378.716723 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -379.358416 (E_RNA) where: Base-Base interactions energy: -254.170 where: short stacking energy: -116.389 Base-Backbone interact. energy: -0.129 local terms energy: -125.059507 where: bonds (distance) C4'-P energy: -26.639 bonds (distance) P-C4' energy: -22.963 flat angles C4'-P-C4' energy: -24.622 flat angles P-C4'-P energy: -13.590 tors. eta vs tors. theta energy: -37.245 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: 10 ===================================== Write number: 439 Temperature: 1.300000 Total energy: -366.333694 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -366.333694 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -367.017590 (E_RNA) where: Base-Base interactions energy: -248.250 where: short stacking energy: -107.492 Base-Backbone interact. energy: -0.862 local terms energy: -117.905364 where: bonds (distance) C4'-P energy: -22.126 bonds (distance) P-C4' energy: -27.807 flat angles C4'-P-C4' energy: -24.065 flat angles P-C4'-P energy: -14.547 tors. eta vs tors. theta energy: -29.361 Dist. restrs. and SS energy: 0.684 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 439 Temperature: 1.350000 Total energy: -360.384299 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -360.384299 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -360.578665 (E_RNA) where: Base-Base interactions energy: -238.022 where: short stacking energy: -107.454 Base-Backbone interact. energy: -1.511 local terms energy: -121.045643 where: bonds (distance) C4'-P energy: -23.161 bonds (distance) P-C4' energy: -23.613 flat angles C4'-P-C4' energy: -23.343 flat angles P-C4'-P energy: -20.891 tors. eta vs tors. theta energy: -30.037 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: 9 ===================================== Write number: 440 Temperature: 0.900000 Total energy: -466.743585 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -466.743585 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -466.884363 (E_RNA) where: Base-Base interactions energy: -316.004 where: short stacking energy: -153.838 Base-Backbone interact. energy: -0.415 local terms energy: -150.465807 where: bonds (distance) C4'-P energy: -25.323 bonds (distance) P-C4' energy: -30.063 flat angles C4'-P-C4' energy: -27.447 flat angles P-C4'-P energy: -23.267 tors. eta vs tors. theta energy: -44.366 Dist. restrs. and SS energy: 0.141 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 440 Temperature: 0.950000 Total energy: -456.051715 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -456.051715 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -458.507906 (E_RNA) where: Base-Base interactions energy: -311.905 where: short stacking energy: -141.929 Base-Backbone interact. energy: -0.988 local terms energy: -145.614902 where: bonds (distance) C4'-P energy: -24.918 bonds (distance) P-C4' energy: -25.632 flat angles C4'-P-C4' energy: -27.846 flat angles P-C4'-P energy: -22.654 tors. eta vs tors. theta energy: -44.565 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: 3, replica: 6 ===================================== Write number: 440 Temperature: 1.000000 Total energy: -459.810456 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -459.810456 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -459.954376 (E_RNA) where: Base-Base interactions energy: -313.950 where: short stacking energy: -137.013 Base-Backbone interact. energy: -0.262 local terms energy: -145.742308 where: bonds (distance) C4'-P energy: -26.123 bonds (distance) P-C4' energy: -27.038 flat angles C4'-P-C4' energy: -30.536 flat angles P-C4'-P energy: -20.562 tors. eta vs tors. theta energy: -41.484 Dist. restrs. and SS energy: 0.144 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 440 Temperature: 1.050000 Total energy: -434.005630 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -434.005630 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -434.263533 (E_RNA) where: Base-Base interactions energy: -290.311 where: short stacking energy: -133.283 Base-Backbone interact. energy: -0.046 local terms energy: -143.906732 where: bonds (distance) C4'-P energy: -22.010 bonds (distance) P-C4' energy: -29.654 flat angles C4'-P-C4' energy: -27.131 flat angles P-C4'-P energy: -23.773 tors. eta vs tors. theta energy: -41.338 Dist. restrs. and SS energy: 0.258 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 440 Temperature: 1.100000 Total energy: -429.389531 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -429.389531 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -429.606684 (E_RNA) where: Base-Base interactions energy: -296.641 where: short stacking energy: -127.892 Base-Backbone interact. energy: -0.148 local terms energy: -132.818165 where: bonds (distance) C4'-P energy: -16.242 bonds (distance) P-C4' energy: -27.329 flat angles C4'-P-C4' energy: -24.411 flat angles P-C4'-P energy: -25.041 tors. eta vs tors. theta energy: -39.796 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: 4 ===================================== Write number: 440 Temperature: 1.150000 Total energy: -407.772745 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -407.772745 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -410.109837 (E_RNA) where: Base-Base interactions energy: -283.888 where: short stacking energy: -126.251 Base-Backbone interact. energy: -0.645 local terms energy: -125.576789 where: bonds (distance) C4'-P energy: -20.078 bonds (distance) P-C4' energy: -19.946 flat angles C4'-P-C4' energy: -28.395 flat angles P-C4'-P energy: -21.018 tors. eta vs tors. theta energy: -36.141 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: 3 ===================================== Write number: 440 Temperature: 1.200000 Total energy: -382.421751 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -382.421751 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -382.642369 (E_RNA) where: Base-Base interactions energy: -256.382 where: short stacking energy: -120.103 Base-Backbone interact. energy: -0.109 local terms energy: -126.151685 where: bonds (distance) C4'-P energy: -22.935 bonds (distance) P-C4' energy: -21.691 flat angles C4'-P-C4' energy: -24.257 flat angles P-C4'-P energy: -22.093 tors. eta vs tors. theta energy: -35.175 Dist. restrs. and SS energy: 0.221 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 440 Temperature: 1.250000 Total energy: -380.602854 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -380.602854 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -380.891183 (E_RNA) where: Base-Base interactions energy: -264.963 where: short stacking energy: -114.195 Base-Backbone interact. energy: 0.859 local terms energy: -116.786346 where: bonds (distance) C4'-P energy: -14.443 bonds (distance) P-C4' energy: -25.984 flat angles C4'-P-C4' energy: -28.347 flat angles P-C4'-P energy: -15.437 tors. eta vs tors. theta energy: -32.576 Dist. restrs. and SS energy: 0.288 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 440 Temperature: 1.300000 Total energy: -365.460923 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -365.460923 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -367.519828 (E_RNA) where: Base-Base interactions energy: -246.985 where: short stacking energy: -110.445 Base-Backbone interact. energy: -0.969 local terms energy: -119.565974 where: bonds (distance) C4'-P energy: -23.095 bonds (distance) P-C4' energy: -15.995 flat angles C4'-P-C4' energy: -26.212 flat angles P-C4'-P energy: -18.418 tors. eta vs tors. theta energy: -35.846 Dist. restrs. and SS energy: 2.059 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 440 Temperature: 1.350000 Total energy: -359.635013 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -359.635013 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -360.293841 (E_RNA) where: Base-Base interactions energy: -230.085 where: short stacking energy: -104.511 Base-Backbone interact. energy: -0.158 local terms energy: -130.050273 where: bonds (distance) C4'-P energy: -25.293 bonds (distance) P-C4' energy: -30.918 flat angles C4'-P-C4' energy: -27.726 flat angles P-C4'-P energy: -16.702 tors. eta vs tors. theta energy: -29.411 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: 9 ===================================== Write number: 441 Temperature: 0.900000 Total energy: -462.762277 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -462.762277 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -462.903474 (E_RNA) where: Base-Base interactions energy: -307.739 where: short stacking energy: -139.148 Base-Backbone interact. energy: -0.001 local terms energy: -155.162739 where: bonds (distance) C4'-P energy: -30.562 bonds (distance) P-C4' energy: -26.223 flat angles C4'-P-C4' energy: -31.280 flat angles P-C4'-P energy: -23.599 tors. eta vs tors. theta energy: -43.498 Dist. restrs. and SS energy: 0.141 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 441 Temperature: 0.950000 Total energy: -468.215735 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -468.215735 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -468.280327 (E_RNA) where: Base-Base interactions energy: -317.035 where: short stacking energy: -138.439 Base-Backbone interact. energy: -0.910 local terms energy: -150.335271 where: bonds (distance) C4'-P energy: -26.513 bonds (distance) P-C4' energy: -30.503 flat angles C4'-P-C4' energy: -31.161 flat angles P-C4'-P energy: -22.497 tors. eta vs tors. theta energy: -39.661 Dist. restrs. and SS energy: 0.065 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 441 Temperature: 1.000000 Total energy: -440.587773 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -440.587773 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -442.303429 (E_RNA) where: Base-Base interactions energy: -291.461 where: short stacking energy: -134.394 Base-Backbone interact. energy: -0.037 local terms energy: -150.805922 where: bonds (distance) C4'-P energy: -29.719 bonds (distance) P-C4' energy: -31.831 flat angles C4'-P-C4' energy: -27.507 flat angles P-C4'-P energy: -16.806 tors. eta vs tors. theta energy: -44.943 Dist. restrs. and SS energy: 1.716 (S_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: 441 Temperature: 1.050000 Total energy: -446.248783 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -446.248783 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -446.479170 (E_RNA) where: Base-Base interactions energy: -299.276 where: short stacking energy: -135.315 Base-Backbone interact. energy: -1.353 local terms energy: -145.850174 where: bonds (distance) C4'-P energy: -23.393 bonds (distance) P-C4' energy: -26.555 flat angles C4'-P-C4' energy: -32.230 flat angles P-C4'-P energy: -19.475 tors. eta vs tors. theta energy: -44.197 Dist. restrs. and SS energy: 0.230 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 441 Temperature: 1.100000 Total energy: -441.743155 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -441.743155 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -443.018963 (E_RNA) where: Base-Base interactions energy: -294.105 where: short stacking energy: -140.910 Base-Backbone interact. energy: -0.199 local terms energy: -148.715263 where: bonds (distance) C4'-P energy: -25.211 bonds (distance) P-C4' energy: -29.538 flat angles C4'-P-C4' energy: -28.788 flat angles P-C4'-P energy: -18.682 tors. eta vs tors. theta energy: -46.498 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: 6, replica: 4 ===================================== Write number: 441 Temperature: 1.150000 Total energy: -434.164256 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -434.164256 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -434.508687 (E_RNA) where: Base-Base interactions energy: -295.205 where: short stacking energy: -140.539 Base-Backbone interact. energy: 0.704 local terms energy: -140.006856 where: bonds (distance) C4'-P energy: -24.544 bonds (distance) P-C4' energy: -28.261 flat angles C4'-P-C4' energy: -30.039 flat angles P-C4'-P energy: -18.402 tors. eta vs tors. theta energy: -38.761 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: 3 ===================================== Write number: 441 Temperature: 1.200000 Total energy: -370.316544 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -370.316544 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -370.541825 (E_RNA) where: Base-Base interactions energy: -245.571 where: short stacking energy: -113.421 Base-Backbone interact. energy: 0.421 local terms energy: -125.391413 where: bonds (distance) C4'-P energy: -26.744 bonds (distance) P-C4' energy: -20.146 flat angles C4'-P-C4' energy: -27.952 flat angles P-C4'-P energy: -18.189 tors. eta vs tors. theta energy: -32.360 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: 1 ===================================== Write number: 441 Temperature: 1.250000 Total energy: -378.339155 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -378.339155 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -378.503135 (E_RNA) where: Base-Base interactions energy: -251.205 where: short stacking energy: -113.554 Base-Backbone interact. energy: -0.094 local terms energy: -127.203484 where: bonds (distance) C4'-P energy: -24.661 bonds (distance) P-C4' energy: -23.649 flat angles C4'-P-C4' energy: -30.953 flat angles P-C4'-P energy: -18.551 tors. eta vs tors. theta energy: -29.390 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: 441 Temperature: 1.300000 Total energy: -355.193411 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -355.193411 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -357.252041 (E_RNA) where: Base-Base interactions energy: -237.860 where: short stacking energy: -116.421 Base-Backbone interact. energy: 0.464 local terms energy: -119.855958 where: bonds (distance) C4'-P energy: -23.035 bonds (distance) P-C4' energy: -28.348 flat angles C4'-P-C4' energy: -21.923 flat angles P-C4'-P energy: -14.084 tors. eta vs tors. theta energy: -32.466 Dist. restrs. and SS energy: 2.059 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 441 Temperature: 1.350000 Total energy: -354.012365 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -354.012365 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -354.226960 (E_RNA) where: Base-Base interactions energy: -239.398 where: short stacking energy: -101.910 Base-Backbone interact. energy: -0.895 local terms energy: -113.934247 where: bonds (distance) C4'-P energy: -19.804 bonds (distance) P-C4' energy: -21.776 flat angles C4'-P-C4' energy: -26.841 flat angles P-C4'-P energy: -15.849 tors. eta vs tors. theta energy: -29.664 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: 1, replica: 9 ===================================== Write number: 442 Temperature: 0.900000 Total energy: -466.558793 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -466.558793 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -466.743821 (E_RNA) where: Base-Base interactions energy: -312.405 where: short stacking energy: -152.473 Base-Backbone interact. energy: -0.124 local terms energy: -154.215003 where: bonds (distance) C4'-P energy: -26.963 bonds (distance) P-C4' energy: -29.570 flat angles C4'-P-C4' energy: -27.868 flat angles P-C4'-P energy: -24.197 tors. eta vs tors. theta energy: -45.617 Dist. restrs. and SS energy: 0.185 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 442 Temperature: 0.950000 Total energy: -467.880747 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -467.880747 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -468.283038 (E_RNA) where: Base-Base interactions energy: -330.560 where: short stacking energy: -141.815 Base-Backbone interact. energy: -0.320 local terms energy: -137.403112 where: bonds (distance) C4'-P energy: -19.076 bonds (distance) P-C4' energy: -27.163 flat angles C4'-P-C4' energy: -28.582 flat angles P-C4'-P energy: -22.173 tors. eta vs tors. theta energy: -40.409 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: 2 ===================================== Write number: 442 Temperature: 1.000000 Total energy: -462.329614 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -462.329614 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -462.594074 (E_RNA) where: Base-Base interactions energy: -316.116 where: short stacking energy: -138.980 Base-Backbone interact. energy: -0.284 local terms energy: -146.193520 where: bonds (distance) C4'-P energy: -32.835 bonds (distance) P-C4' energy: -24.225 flat angles C4'-P-C4' energy: -26.165 flat angles P-C4'-P energy: -19.408 tors. eta vs tors. theta energy: -43.561 Dist. restrs. and SS energy: 0.264 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 442 Temperature: 1.050000 Total energy: -454.877839 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -454.877839 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -455.035642 (E_RNA) where: Base-Base interactions energy: -313.540 where: short stacking energy: -146.262 Base-Backbone interact. energy: -0.570 local terms energy: -140.926039 where: bonds (distance) C4'-P energy: -22.934 bonds (distance) P-C4' energy: -24.302 flat angles C4'-P-C4' energy: -30.028 flat angles P-C4'-P energy: -20.474 tors. eta vs tors. theta energy: -43.187 Dist. restrs. and SS energy: 0.158 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 442 Temperature: 1.100000 Total energy: -440.197819 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -440.197819 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -440.338021 (E_RNA) where: Base-Base interactions energy: -302.134 where: short stacking energy: -128.152 Base-Backbone interact. energy: -0.284 local terms energy: -137.919092 where: bonds (distance) C4'-P energy: -22.249 bonds (distance) P-C4' energy: -25.216 flat angles C4'-P-C4' energy: -30.909 flat angles P-C4'-P energy: -19.081 tors. eta vs tors. theta energy: -40.464 Dist. restrs. and SS energy: 0.140 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 442 Temperature: 1.150000 Total energy: -415.624037 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -415.624037 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -416.985251 (E_RNA) where: Base-Base interactions energy: -284.112 where: short stacking energy: -131.845 Base-Backbone interact. energy: 1.428 local terms energy: -134.300859 where: bonds (distance) C4'-P energy: -27.613 bonds (distance) P-C4' energy: -22.141 flat angles C4'-P-C4' energy: -24.829 flat angles P-C4'-P energy: -21.254 tors. eta vs tors. theta energy: -38.463 Dist. restrs. and SS energy: 1.361 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 442 Temperature: 1.200000 Total energy: -401.411916 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -401.411916 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -402.001746 (E_RNA) where: Base-Base interactions energy: -273.797 where: short stacking energy: -123.189 Base-Backbone interact. energy: -0.113 local terms energy: -128.092233 where: bonds (distance) C4'-P energy: -23.650 bonds (distance) P-C4' energy: -30.467 flat angles C4'-P-C4' energy: -25.484 flat angles P-C4'-P energy: -8.474 tors. eta vs tors. theta energy: -40.017 Dist. restrs. and SS energy: 0.590 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 442 Temperature: 1.250000 Total energy: -368.890698 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -368.890698 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -369.232077 (E_RNA) where: Base-Base interactions energy: -248.168 where: short stacking energy: -118.174 Base-Backbone interact. energy: -0.519 local terms energy: -120.545103 where: bonds (distance) C4'-P energy: -26.043 bonds (distance) P-C4' energy: -20.352 flat angles C4'-P-C4' energy: -20.319 flat angles P-C4'-P energy: -23.892 tors. eta vs tors. theta energy: -29.938 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: 10 ===================================== Write number: 442 Temperature: 1.300000 Total energy: -353.775713 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -353.775713 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -353.857518 (E_RNA) where: Base-Base interactions energy: -231.713 where: short stacking energy: -102.177 Base-Backbone interact. energy: -0.624 local terms energy: -121.520199 where: bonds (distance) C4'-P energy: -24.342 bonds (distance) P-C4' energy: -23.945 flat angles C4'-P-C4' energy: -27.787 flat angles P-C4'-P energy: -13.598 tors. eta vs tors. theta energy: -31.849 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: 10, replica: 5 ===================================== Write number: 442 Temperature: 1.350000 Total energy: -351.766090 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -351.766090 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -352.781934 (E_RNA) where: Base-Base interactions energy: -256.327 where: short stacking energy: -94.665 Base-Backbone interact. energy: 1.058 local terms energy: -97.513017 where: bonds (distance) C4'-P energy: -17.519 bonds (distance) P-C4' energy: -20.732 flat angles C4'-P-C4' energy: -16.849 flat angles P-C4'-P energy: -12.224 tors. eta vs tors. theta energy: -30.189 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: 9 ===================================== Write number: 443 Temperature: 0.900000 Total energy: -466.783773 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -466.783773 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -467.362391 (E_RNA) where: Base-Base interactions energy: -315.116 where: short stacking energy: -146.142 Base-Backbone interact. energy: -0.004 local terms energy: -152.241855 where: bonds (distance) C4'-P energy: -25.016 bonds (distance) P-C4' energy: -28.722 flat angles C4'-P-C4' energy: -31.235 flat angles P-C4'-P energy: -22.546 tors. eta vs tors. theta energy: -44.723 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: 6 ===================================== Write number: 443 Temperature: 0.950000 Total energy: -474.792777 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -474.792777 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -474.930878 (E_RNA) where: Base-Base interactions energy: -333.354 where: short stacking energy: -143.002 Base-Backbone interact. energy: -0.227 local terms energy: -141.349617 where: bonds (distance) C4'-P energy: -22.344 bonds (distance) P-C4' energy: -26.944 flat angles C4'-P-C4' energy: -28.363 flat angles P-C4'-P energy: -21.968 tors. eta vs tors. theta energy: -41.731 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: 2 ===================================== Write number: 443 Temperature: 1.000000 Total energy: -458.828542 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -458.828542 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -460.052776 (E_RNA) where: Base-Base interactions energy: -323.178 where: short stacking energy: -147.400 Base-Backbone interact. energy: -0.808 local terms energy: -136.066944 where: bonds (distance) C4'-P energy: -21.707 bonds (distance) P-C4' energy: -26.204 flat angles C4'-P-C4' energy: -22.821 flat angles P-C4'-P energy: -21.821 tors. eta vs tors. theta energy: -43.513 Dist. restrs. and SS energy: 1.224 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 443 Temperature: 1.050000 Total energy: -447.669363 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -447.669363 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -447.891781 (E_RNA) where: Base-Base interactions energy: -308.317 where: short stacking energy: -143.962 Base-Backbone interact. energy: -0.061 local terms energy: -139.513476 where: bonds (distance) C4'-P energy: -27.047 bonds (distance) P-C4' energy: -18.431 flat angles C4'-P-C4' energy: -28.927 flat angles P-C4'-P energy: -22.827 tors. eta vs tors. theta energy: -42.282 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: 4 ===================================== Write number: 443 Temperature: 1.100000 Total energy: -432.720487 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -432.720487 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -432.901947 (E_RNA) where: Base-Base interactions energy: -293.537 where: short stacking energy: -140.716 Base-Backbone interact. energy: -0.009 local terms energy: -139.356597 where: bonds (distance) C4'-P energy: -26.134 bonds (distance) P-C4' energy: -24.290 flat angles C4'-P-C4' energy: -25.809 flat angles P-C4'-P energy: -20.019 tors. eta vs tors. theta energy: -43.105 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: 7 ===================================== Write number: 443 Temperature: 1.150000 Total energy: -418.464339 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -418.464339 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -419.661782 (E_RNA) where: Base-Base interactions energy: -283.618 where: short stacking energy: -120.731 Base-Backbone interact. energy: -1.123 local terms energy: -134.920653 where: bonds (distance) C4'-P energy: -28.626 bonds (distance) P-C4' energy: -23.738 flat angles C4'-P-C4' energy: -28.962 flat angles P-C4'-P energy: -16.931 tors. eta vs tors. theta energy: -36.663 Dist. restrs. and SS energy: 1.197 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 443 Temperature: 1.200000 Total energy: -415.743068 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -415.743068 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -417.544581 (E_RNA) where: Base-Base interactions energy: -281.366 where: short stacking energy: -140.056 Base-Backbone interact. energy: -0.089 local terms energy: -136.088824 where: bonds (distance) C4'-P energy: -23.967 bonds (distance) P-C4' energy: -21.000 flat angles C4'-P-C4' energy: -29.300 flat angles P-C4'-P energy: -19.921 tors. eta vs tors. theta energy: -41.901 Dist. restrs. and SS energy: 1.802 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 443 Temperature: 1.250000 Total energy: -357.481950 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -357.481950 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -357.829712 (E_RNA) where: Base-Base interactions energy: -242.403 where: short stacking energy: -115.752 Base-Backbone interact. energy: -1.600 local terms energy: -113.826910 where: bonds (distance) C4'-P energy: -23.040 bonds (distance) P-C4' energy: -23.584 flat angles C4'-P-C4' energy: -24.356 flat angles P-C4'-P energy: -8.540 tors. eta vs tors. theta energy: -34.307 Dist. restrs. and SS energy: 0.348 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 443 Temperature: 1.300000 Total energy: -353.235820 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -353.235820 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -353.635071 (E_RNA) where: Base-Base interactions energy: -244.255 where: short stacking energy: -119.087 Base-Backbone interact. energy: -0.138 local terms energy: -109.242389 where: bonds (distance) C4'-P energy: -16.521 bonds (distance) P-C4' energy: -19.666 flat angles C4'-P-C4' energy: -23.096 flat angles P-C4'-P energy: -16.083 tors. eta vs tors. theta energy: -33.876 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: 5 ===================================== Write number: 443 Temperature: 1.350000 Total energy: -338.357973 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -338.357973 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -339.670799 (E_RNA) where: Base-Base interactions energy: -222.324 where: short stacking energy: -98.811 Base-Backbone interact. energy: -0.015 local terms energy: -117.331240 where: bonds (distance) C4'-P energy: -16.391 bonds (distance) P-C4' energy: -22.957 flat angles C4'-P-C4' energy: -27.204 flat angles P-C4'-P energy: -15.976 tors. eta vs tors. theta energy: -34.802 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: 1, replica: 6 ===================================== Write number: 444 Temperature: 0.900000 Total energy: -486.307699 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.307699 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.347995 (E_RNA) where: Base-Base interactions energy: -339.487 where: short stacking energy: -144.287 Base-Backbone interact. energy: -0.125 local terms energy: -146.736390 where: bonds (distance) C4'-P energy: -25.446 bonds (distance) P-C4' energy: -28.800 flat angles C4'-P-C4' energy: -28.694 flat angles P-C4'-P energy: -24.163 tors. eta vs tors. theta energy: -39.633 Dist. restrs. and SS energy: 0.040 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 444 Temperature: 0.950000 Total energy: -461.702649 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -461.702649 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -461.815553 (E_RNA) where: Base-Base interactions energy: -310.747 where: short stacking energy: -148.753 Base-Backbone interact. energy: 2.422 local terms energy: -153.490743 where: bonds (distance) C4'-P energy: -28.549 bonds (distance) P-C4' energy: -28.017 flat angles C4'-P-C4' energy: -32.336 flat angles P-C4'-P energy: -20.609 tors. eta vs tors. theta energy: -43.980 Dist. restrs. and SS energy: 0.113 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 444 Temperature: 1.000000 Total energy: -447.188981 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -447.188981 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -447.399733 (E_RNA) where: Base-Base interactions energy: -304.248 where: short stacking energy: -143.421 Base-Backbone interact. energy: -0.012 local terms energy: -143.140048 where: bonds (distance) C4'-P energy: -24.682 bonds (distance) P-C4' energy: -23.279 flat angles C4'-P-C4' energy: -28.421 flat angles P-C4'-P energy: -23.880 tors. eta vs tors. theta energy: -42.878 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: 4, replica: 2 ===================================== Write number: 444 Temperature: 1.050000 Total energy: -437.714172 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -437.714172 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -438.636613 (E_RNA) where: Base-Base interactions energy: -300.686 where: short stacking energy: -141.113 Base-Backbone interact. energy: 1.010 local terms energy: -138.961324 where: bonds (distance) C4'-P energy: -22.281 bonds (distance) P-C4' energy: -27.392 flat angles C4'-P-C4' energy: -28.657 flat angles P-C4'-P energy: -17.983 tors. eta vs tors. theta energy: -42.649 Dist. restrs. and SS energy: 0.922 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 444 Temperature: 1.100000 Total energy: -428.774982 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -428.774982 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -429.832486 (E_RNA) where: Base-Base interactions energy: -302.747 where: short stacking energy: -128.650 Base-Backbone interact. energy: -0.659 local terms energy: -126.426495 where: bonds (distance) C4'-P energy: -16.754 bonds (distance) P-C4' energy: -24.941 flat angles C4'-P-C4' energy: -25.434 flat angles P-C4'-P energy: -16.305 tors. eta vs tors. theta energy: -42.992 Dist. restrs. and SS energy: 1.058 (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: 7 ===================================== Write number: 444 Temperature: 1.150000 Total energy: -390.943392 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -390.943392 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -392.028192 (E_RNA) where: Base-Base interactions energy: -264.950 where: short stacking energy: -118.239 Base-Backbone interact. energy: -0.154 local terms energy: -126.924134 where: bonds (distance) C4'-P energy: -21.576 bonds (distance) P-C4' energy: -24.409 flat angles C4'-P-C4' energy: -29.386 flat angles P-C4'-P energy: -18.043 tors. eta vs tors. theta energy: -33.512 Dist. restrs. and SS energy: 1.085 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 444 Temperature: 1.200000 Total energy: -410.416053 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -410.416053 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -410.483143 (E_RNA) where: Base-Base interactions energy: -280.434 where: short stacking energy: -126.077 Base-Backbone interact. energy: -0.014 local terms energy: -130.034930 where: bonds (distance) C4'-P energy: -20.339 bonds (distance) P-C4' energy: -23.574 flat angles C4'-P-C4' energy: -29.605 flat angles P-C4'-P energy: -18.163 tors. eta vs tors. theta energy: -38.353 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: 3 ===================================== Write number: 444 Temperature: 1.250000 Total energy: -376.004437 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -376.004437 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -376.078381 (E_RNA) where: Base-Base interactions energy: -258.054 where: short stacking energy: -106.276 Base-Backbone interact. energy: -0.807 local terms energy: -117.217516 where: bonds (distance) C4'-P energy: -20.525 bonds (distance) P-C4' energy: -27.955 flat angles C4'-P-C4' energy: -23.896 flat angles P-C4'-P energy: -16.560 tors. eta vs tors. theta energy: -28.281 Dist. restrs. and SS energy: 0.074 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 444 Temperature: 1.300000 Total energy: -360.370925 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -360.370925 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -361.428675 (E_RNA) where: Base-Base interactions energy: -246.387 where: short stacking energy: -109.198 Base-Backbone interact. energy: 0.135 local terms energy: -115.177433 where: bonds (distance) C4'-P energy: -17.928 bonds (distance) P-C4' energy: -18.294 flat angles C4'-P-C4' energy: -23.497 flat angles P-C4'-P energy: -20.005 tors. eta vs tors. theta energy: -35.453 Dist. restrs. and SS energy: 1.058 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 444 Temperature: 1.350000 Total energy: -341.945282 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -341.945282 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -342.309864 (E_RNA) where: Base-Base interactions energy: -244.505 where: short stacking energy: -105.669 Base-Backbone interact. energy: -0.992 local terms energy: -96.813044 where: bonds (distance) C4'-P energy: -19.477 bonds (distance) P-C4' energy: -23.222 flat angles C4'-P-C4' energy: -20.350 flat angles P-C4'-P energy: 0.866 tors. eta vs tors. theta energy: -34.630 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: 6 ===================================== Write number: 445 Temperature: 0.900000 Total energy: -477.608482 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.608482 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.623559 (E_RNA) where: Base-Base interactions energy: -325.226 where: short stacking energy: -138.609 Base-Backbone interact. energy: -0.046 local terms energy: -152.351692 where: bonds (distance) C4'-P energy: -28.813 bonds (distance) P-C4' energy: -27.604 flat angles C4'-P-C4' energy: -32.100 flat angles P-C4'-P energy: -24.241 tors. eta vs tors. theta energy: -39.594 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: 445 Temperature: 0.950000 Total energy: -468.584055 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -468.584055 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -468.885966 (E_RNA) where: Base-Base interactions energy: -310.507 where: short stacking energy: -148.898 Base-Backbone interact. energy: -0.124 local terms energy: -158.255259 where: bonds (distance) C4'-P energy: -26.515 bonds (distance) P-C4' energy: -29.459 flat angles C4'-P-C4' energy: -32.647 flat angles P-C4'-P energy: -25.258 tors. eta vs tors. theta energy: -44.376 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: 8 ===================================== Write number: 445 Temperature: 1.000000 Total energy: -445.710890 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -445.710890 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -445.922143 (E_RNA) where: Base-Base interactions energy: -296.597 where: short stacking energy: -143.247 Base-Backbone interact. energy: -0.255 local terms energy: -149.070620 where: bonds (distance) C4'-P energy: -24.668 bonds (distance) P-C4' energy: -29.257 flat angles C4'-P-C4' energy: -31.146 flat angles P-C4'-P energy: -19.362 tors. eta vs tors. theta energy: -44.638 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: 4, replica: 4 ===================================== Write number: 445 Temperature: 1.050000 Total energy: -431.136875 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -431.136875 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -432.429843 (E_RNA) where: Base-Base interactions energy: -291.691 where: short stacking energy: -130.900 Base-Backbone interact. energy: -0.099 local terms energy: -140.639716 where: bonds (distance) C4'-P energy: -20.963 bonds (distance) P-C4' energy: -26.995 flat angles C4'-P-C4' energy: -26.618 flat angles P-C4'-P energy: -22.534 tors. eta vs tors. theta energy: -43.529 Dist. restrs. and SS energy: 1.293 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 445 Temperature: 1.100000 Total energy: -441.801557 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -441.801557 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -443.461300 (E_RNA) where: Base-Base interactions energy: -305.884 where: short stacking energy: -136.522 Base-Backbone interact. energy: -0.038 local terms energy: -137.539273 where: bonds (distance) C4'-P energy: -21.173 bonds (distance) P-C4' energy: -26.420 flat angles C4'-P-C4' energy: -31.202 flat angles P-C4'-P energy: -17.612 tors. eta vs tors. theta energy: -41.132 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: 6, replica: 1 ===================================== Write number: 445 Temperature: 1.150000 Total energy: -427.190499 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -427.190499 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -427.561824 (E_RNA) where: Base-Base interactions energy: -298.217 where: short stacking energy: -132.956 Base-Backbone interact. energy: -0.917 local terms energy: -128.427859 where: bonds (distance) C4'-P energy: -26.541 bonds (distance) P-C4' energy: -18.513 flat angles C4'-P-C4' energy: -24.926 flat angles P-C4'-P energy: -17.313 tors. eta vs tors. theta energy: -41.134 Dist. restrs. and SS energy: 0.371 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 445 Temperature: 1.200000 Total energy: -383.656931 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -383.656931 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -384.847241 (E_RNA) where: Base-Base interactions energy: -261.303 where: short stacking energy: -127.534 Base-Backbone interact. energy: -0.188 local terms energy: -123.355768 where: bonds (distance) C4'-P energy: -24.159 bonds (distance) P-C4' energy: -23.224 flat angles C4'-P-C4' energy: -23.577 flat angles P-C4'-P energy: -13.182 tors. eta vs tors. theta energy: -39.213 Dist. restrs. and SS energy: 1.190 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 445 Temperature: 1.250000 Total energy: -390.187971 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -390.187971 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -390.474507 (E_RNA) where: Base-Base interactions energy: -254.305 where: short stacking energy: -121.289 Base-Backbone interact. energy: -0.115 local terms energy: -136.054754 where: bonds (distance) C4'-P energy: -26.599 bonds (distance) P-C4' energy: -25.208 flat angles C4'-P-C4' energy: -31.293 flat angles P-C4'-P energy: -19.507 tors. eta vs tors. theta energy: -33.448 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: 3 ===================================== Write number: 445 Temperature: 1.300000 Total energy: -370.972696 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -370.972696 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -371.169139 (E_RNA) where: Base-Base interactions energy: -242.850 where: short stacking energy: -117.808 Base-Backbone interact. energy: -0.024 local terms energy: -128.294816 where: bonds (distance) C4'-P energy: -22.549 bonds (distance) P-C4' energy: -19.543 flat angles C4'-P-C4' energy: -28.842 flat angles P-C4'-P energy: -18.206 tors. eta vs tors. theta energy: -39.156 Dist. restrs. and SS energy: 0.196 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 445 Temperature: 1.350000 Total energy: -397.886102 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -397.886102 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -398.078643 (E_RNA) where: Base-Base interactions energy: -270.582 where: short stacking energy: -109.050 Base-Backbone interact. energy: -0.568 local terms energy: -126.929167 where: bonds (distance) C4'-P energy: -25.917 bonds (distance) P-C4' energy: -23.672 flat angles C4'-P-C4' energy: -22.957 flat angles P-C4'-P energy: -20.525 tors. eta vs tors. theta energy: -33.858 Dist. restrs. and SS energy: 0.193 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 446 Temperature: 0.900000 Total energy: -469.552232 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -469.552232 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -469.694415 (E_RNA) where: Base-Base interactions energy: -319.457 where: short stacking energy: -150.029 Base-Backbone interact. energy: -0.633 local terms energy: -149.604272 where: bonds (distance) C4'-P energy: -23.852 bonds (distance) P-C4' energy: -27.171 flat angles C4'-P-C4' energy: -32.863 flat angles P-C4'-P energy: -23.744 tors. eta vs tors. theta energy: -41.975 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: 446 Temperature: 0.950000 Total energy: -480.137170 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.137170 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.225984 (E_RNA) where: Base-Base interactions energy: -332.410 where: short stacking energy: -144.158 Base-Backbone interact. energy: -0.102 local terms energy: -147.714584 where: bonds (distance) C4'-P energy: -26.173 bonds (distance) P-C4' energy: -27.117 flat angles C4'-P-C4' energy: -31.069 flat angles P-C4'-P energy: -24.167 tors. eta vs tors. theta energy: -39.188 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: 8 ===================================== Write number: 446 Temperature: 1.000000 Total energy: -456.778456 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -456.778456 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -457.517999 (E_RNA) where: Base-Base interactions energy: -303.791 where: short stacking energy: -145.888 Base-Backbone interact. energy: -0.071 local terms energy: -153.656567 where: bonds (distance) C4'-P energy: -24.959 bonds (distance) P-C4' energy: -23.602 flat angles C4'-P-C4' energy: -35.125 flat angles P-C4'-P energy: -22.942 tors. eta vs tors. theta energy: -47.029 Dist. restrs. and SS energy: 0.740 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 446 Temperature: 1.050000 Total energy: -451.472853 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -451.472853 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -452.888002 (E_RNA) where: Base-Base interactions energy: -303.984 where: short stacking energy: -141.547 Base-Backbone interact. energy: -0.073 local terms energy: -148.830332 where: bonds (distance) C4'-P energy: -25.563 bonds (distance) P-C4' energy: -26.264 flat angles C4'-P-C4' energy: -32.910 flat angles P-C4'-P energy: -20.083 tors. eta vs tors. theta energy: -44.010 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: 1 ===================================== Write number: 446 Temperature: 1.100000 Total energy: -435.226521 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -435.226521 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -435.359064 (E_RNA) where: Base-Base interactions energy: -295.405 where: short stacking energy: -139.950 Base-Backbone interact. energy: 0.731 local terms energy: -140.684988 where: bonds (distance) C4'-P energy: -20.553 bonds (distance) P-C4' energy: -23.118 flat angles C4'-P-C4' energy: -27.706 flat angles P-C4'-P energy: -22.599 tors. eta vs tors. theta energy: -46.709 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: 2 ===================================== Write number: 446 Temperature: 1.150000 Total energy: -444.449647 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -444.449647 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -446.648535 (E_RNA) where: Base-Base interactions energy: -314.428 where: short stacking energy: -141.962 Base-Backbone interact. energy: -0.513 local terms energy: -131.707446 where: bonds (distance) C4'-P energy: -21.306 bonds (distance) P-C4' energy: -24.784 flat angles C4'-P-C4' energy: -24.502 flat angles P-C4'-P energy: -17.210 tors. eta vs tors. theta energy: -43.906 Dist. restrs. and SS energy: 2.199 (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: 7 ===================================== Write number: 446 Temperature: 1.200000 Total energy: -416.948373 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -416.948373 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -417.061267 (E_RNA) where: Base-Base interactions energy: -286.639 where: short stacking energy: -132.102 Base-Backbone interact. energy: -0.818 local terms energy: -129.603318 where: bonds (distance) C4'-P energy: -21.260 bonds (distance) P-C4' energy: -22.606 flat angles C4'-P-C4' energy: -29.086 flat angles P-C4'-P energy: -18.777 tors. eta vs tors. theta energy: -37.874 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: 446 Temperature: 1.250000 Total energy: -361.795253 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -361.795253 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -362.265712 (E_RNA) where: Base-Base interactions energy: -241.691 where: short stacking energy: -104.048 Base-Backbone interact. energy: -0.217 local terms energy: -120.357856 where: bonds (distance) C4'-P energy: -22.702 bonds (distance) P-C4' energy: -20.603 flat angles C4'-P-C4' energy: -28.365 flat angles P-C4'-P energy: -16.501 tors. eta vs tors. theta energy: -32.188 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: 5 ===================================== Write number: 446 Temperature: 1.300000 Total energy: -369.602960 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -369.602960 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -369.657053 (E_RNA) where: Base-Base interactions energy: -263.310 where: short stacking energy: -120.792 Base-Backbone interact. energy: -0.044 local terms energy: -106.302902 where: bonds (distance) C4'-P energy: -18.791 bonds (distance) P-C4' energy: -15.503 flat angles C4'-P-C4' energy: -20.042 flat angles P-C4'-P energy: -15.735 tors. eta vs tors. theta energy: -36.232 Dist. restrs. and SS energy: 0.054 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 446 Temperature: 1.350000 Total energy: -354.070447 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -354.070447 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -354.310240 (E_RNA) where: Base-Base interactions energy: -243.564 where: short stacking energy: -116.709 Base-Backbone interact. energy: -0.024 local terms energy: -110.722305 where: bonds (distance) C4'-P energy: -17.120 bonds (distance) P-C4' energy: -18.785 flat angles C4'-P-C4' energy: -25.566 flat angles P-C4'-P energy: -10.769 tors. eta vs tors. theta energy: -38.482 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: 447 Temperature: 0.900000 Total energy: -463.945320 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -463.945320 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -464.075606 (E_RNA) where: Base-Base interactions energy: -305.861 where: short stacking energy: -152.319 Base-Backbone interact. energy: -0.969 local terms energy: -157.245379 where: bonds (distance) C4'-P energy: -27.988 bonds (distance) P-C4' energy: -28.508 flat angles C4'-P-C4' energy: -30.779 flat angles P-C4'-P energy: -24.294 tors. eta vs tors. theta energy: -45.676 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: 8 ===================================== Write number: 447 Temperature: 0.950000 Total energy: -458.631547 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -458.631547 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -458.660482 (E_RNA) where: Base-Base interactions energy: -303.841 where: short stacking energy: -154.851 Base-Backbone interact. energy: -0.002 local terms energy: -154.818236 where: bonds (distance) C4'-P energy: -27.932 bonds (distance) P-C4' energy: -30.626 flat angles C4'-P-C4' energy: -31.758 flat angles P-C4'-P energy: -22.075 tors. eta vs tors. theta energy: -42.428 Dist. restrs. and SS energy: 0.029 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 447 Temperature: 1.000000 Total energy: -466.237244 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -466.237244 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -466.309537 (E_RNA) where: Base-Base interactions energy: -325.013 where: short stacking energy: -139.277 Base-Backbone interact. energy: -0.070 local terms energy: -141.226698 where: bonds (distance) C4'-P energy: -29.223 bonds (distance) P-C4' energy: -27.496 flat angles C4'-P-C4' energy: -25.426 flat angles P-C4'-P energy: -21.219 tors. eta vs tors. theta energy: -37.863 Dist. restrs. and SS energy: 0.072 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 447 Temperature: 1.050000 Total energy: -445.525871 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -445.525871 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -445.765629 (E_RNA) where: Base-Base interactions energy: -300.868 where: short stacking energy: -146.903 Base-Backbone interact. energy: -0.004 local terms energy: -144.893527 where: bonds (distance) C4'-P energy: -29.855 bonds (distance) P-C4' energy: -18.461 flat angles C4'-P-C4' energy: -30.090 flat angles P-C4'-P energy: -22.238 tors. eta vs tors. theta energy: -44.250 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: 5, replica: 4 ===================================== Write number: 447 Temperature: 1.100000 Total energy: -436.668686 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -436.668686 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -439.114144 (E_RNA) where: Base-Base interactions energy: -298.704 where: short stacking energy: -131.466 Base-Backbone interact. energy: -0.467 local terms energy: -139.942862 where: bonds (distance) C4'-P energy: -25.019 bonds (distance) P-C4' energy: -27.173 flat angles C4'-P-C4' energy: -26.719 flat angles P-C4'-P energy: -19.952 tors. eta vs tors. theta energy: -41.079 Dist. restrs. and SS energy: 2.445 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 447 Temperature: 1.150000 Total energy: -429.323300 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -429.323300 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -429.874488 (E_RNA) where: Base-Base interactions energy: -290.412 where: short stacking energy: -140.227 Base-Backbone interact. energy: -0.807 local terms energy: -138.654998 where: bonds (distance) C4'-P energy: -26.697 bonds (distance) P-C4' energy: -23.832 flat angles C4'-P-C4' energy: -27.074 flat angles P-C4'-P energy: -15.941 tors. eta vs tors. theta energy: -45.111 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: 7, replica: 2 ===================================== Write number: 447 Temperature: 1.200000 Total energy: -425.787239 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -425.787239 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -425.869853 (E_RNA) where: Base-Base interactions energy: -291.630 where: short stacking energy: -134.833 Base-Backbone interact. energy: -0.413 local terms energy: -133.826407 where: bonds (distance) C4'-P energy: -20.694 bonds (distance) P-C4' energy: -23.883 flat angles C4'-P-C4' energy: -28.107 flat angles P-C4'-P energy: -17.099 tors. eta vs tors. theta energy: -44.044 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: 5 ===================================== Write number: 447 Temperature: 1.250000 Total energy: -359.750766 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -359.750766 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -360.301606 (E_RNA) where: Base-Base interactions energy: -233.895 where: short stacking energy: -111.849 Base-Backbone interact. energy: -0.915 local terms energy: -125.492224 where: bonds (distance) C4'-P energy: -18.608 bonds (distance) P-C4' energy: -26.041 flat angles C4'-P-C4' energy: -26.311 flat angles P-C4'-P energy: -17.967 tors. eta vs tors. theta energy: -36.565 Dist. restrs. and SS energy: 0.551 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 447 Temperature: 1.300000 Total energy: -361.634979 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -361.634979 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -362.088283 (E_RNA) where: Base-Base interactions energy: -239.486 where: short stacking energy: -114.492 Base-Backbone interact. energy: -0.138 local terms energy: -122.464178 where: bonds (distance) C4'-P energy: -16.451 bonds (distance) P-C4' energy: -24.937 flat angles C4'-P-C4' energy: -27.165 flat angles P-C4'-P energy: -21.633 tors. eta vs tors. theta energy: -32.278 Dist. restrs. and SS energy: 0.453 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 447 Temperature: 1.350000 Total energy: -350.623480 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -350.623480 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -353.037251 (E_RNA) where: Base-Base interactions energy: -252.155 where: short stacking energy: -112.289 Base-Backbone interact. energy: -0.279 local terms energy: -100.603237 where: bonds (distance) C4'-P energy: -19.543 bonds (distance) P-C4' energy: -10.386 flat angles C4'-P-C4' energy: -29.695 flat angles P-C4'-P energy: -14.510 tors. eta vs tors. theta energy: -26.469 Dist. restrs. and SS energy: 2.414 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 448 Temperature: 0.900000 Total energy: -464.328519 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -464.328519 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -464.718985 (E_RNA) where: Base-Base interactions energy: -312.472 where: short stacking energy: -146.777 Base-Backbone interact. energy: -1.053 local terms energy: -151.193306 where: bonds (distance) C4'-P energy: -22.816 bonds (distance) P-C4' energy: -29.055 flat angles C4'-P-C4' energy: -32.947 flat angles P-C4'-P energy: -24.471 tors. eta vs tors. theta energy: -41.904 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: 9 ===================================== Write number: 448 Temperature: 0.950000 Total energy: -457.090904 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -457.090904 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -457.662527 (E_RNA) where: Base-Base interactions energy: -301.214 where: short stacking energy: -145.378 Base-Backbone interact. energy: -0.177 local terms energy: -156.271893 where: bonds (distance) C4'-P energy: -29.867 bonds (distance) P-C4' energy: -26.988 flat angles C4'-P-C4' energy: -29.250 flat angles P-C4'-P energy: -23.083 tors. eta vs tors. theta energy: -47.083 Dist. restrs. and SS energy: 0.572 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 448 Temperature: 1.000000 Total energy: -446.093095 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -446.093095 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -447.345799 (E_RNA) where: Base-Base interactions energy: -301.202 where: short stacking energy: -133.827 Base-Backbone interact. energy: -1.001 local terms energy: -145.143060 where: bonds (distance) C4'-P energy: -27.781 bonds (distance) P-C4' energy: -28.684 flat angles C4'-P-C4' energy: -28.796 flat angles P-C4'-P energy: -18.544 tors. eta vs tors. theta energy: -41.338 Dist. restrs. and SS energy: 1.253 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 448 Temperature: 1.050000 Total energy: -436.865545 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -436.865545 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -437.043390 (E_RNA) where: Base-Base interactions energy: -291.913 where: short stacking energy: -135.084 Base-Backbone interact. energy: -0.217 local terms energy: -144.913920 where: bonds (distance) C4'-P energy: -21.593 bonds (distance) P-C4' energy: -31.470 flat angles C4'-P-C4' energy: -29.585 flat angles P-C4'-P energy: -25.688 tors. eta vs tors. theta energy: -36.578 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: 7 ===================================== Write number: 448 Temperature: 1.100000 Total energy: -442.700504 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -442.700504 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -442.916516 (E_RNA) where: Base-Base interactions energy: -299.171 where: short stacking energy: -126.269 Base-Backbone interact. energy: -0.002 local terms energy: -143.743751 where: bonds (distance) C4'-P energy: -29.283 bonds (distance) P-C4' energy: -28.788 flat angles C4'-P-C4' energy: -26.453 flat angles P-C4'-P energy: -16.274 tors. eta vs tors. theta energy: -42.945 Dist. restrs. and SS energy: 0.216 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 448 Temperature: 1.150000 Total energy: -441.383840 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -441.383840 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -443.379844 (E_RNA) where: Base-Base interactions energy: -300.826 where: short stacking energy: -135.463 Base-Backbone interact. energy: -0.032 local terms energy: -142.521575 where: bonds (distance) C4'-P energy: -23.255 bonds (distance) P-C4' energy: -31.115 flat angles C4'-P-C4' energy: -26.071 flat angles P-C4'-P energy: -17.623 tors. eta vs tors. theta energy: -44.457 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: 7, replica: 5 ===================================== Write number: 448 Temperature: 1.200000 Total energy: -365.296605 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -365.296605 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -365.965207 (E_RNA) where: Base-Base interactions energy: -242.564 where: short stacking energy: -117.446 Base-Backbone interact. energy: -0.515 local terms energy: -122.885885 where: bonds (distance) C4'-P energy: -25.975 bonds (distance) P-C4' energy: -24.290 flat angles C4'-P-C4' energy: -26.942 flat angles P-C4'-P energy: -12.755 tors. eta vs tors. theta energy: -32.924 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: 8, replica: 2 ===================================== Write number: 448 Temperature: 1.250000 Total energy: -358.749450 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -358.749450 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -358.988111 (E_RNA) where: Base-Base interactions energy: -253.736 where: short stacking energy: -113.079 Base-Backbone interact. energy: -0.285 local terms energy: -104.967975 where: bonds (distance) C4'-P energy: -24.598 bonds (distance) P-C4' energy: -17.092 flat angles C4'-P-C4' energy: -18.564 flat angles P-C4'-P energy: -14.299 tors. eta vs tors. theta energy: -30.414 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: 3 ===================================== Write number: 448 Temperature: 1.300000 Total energy: -362.966098 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -362.966098 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -363.168642 (E_RNA) where: Base-Base interactions energy: -233.839 where: short stacking energy: -103.683 Base-Backbone interact. energy: -0.032 local terms energy: -129.297988 where: bonds (distance) C4'-P energy: -28.853 bonds (distance) P-C4' energy: -20.270 flat angles C4'-P-C4' energy: -29.604 flat angles P-C4'-P energy: -18.129 tors. eta vs tors. theta energy: -32.442 Dist. restrs. and SS energy: 0.203 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 448 Temperature: 1.350000 Total energy: -329.645317 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -329.645317 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -329.746184 (E_RNA) where: Base-Base interactions energy: -219.499 where: short stacking energy: -97.337 Base-Backbone interact. energy: -1.007 local terms energy: -109.239891 where: bonds (distance) C4'-P energy: -17.187 bonds (distance) P-C4' energy: -24.509 flat angles C4'-P-C4' energy: -23.414 flat angles P-C4'-P energy: -17.520 tors. eta vs tors. theta energy: -26.609 Dist. restrs. and SS energy: 0.101 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 449 Temperature: 0.900000 Total energy: -466.622509 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -466.622509 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -466.704628 (E_RNA) where: Base-Base interactions energy: -315.980 where: short stacking energy: -157.903 Base-Backbone interact. energy: -0.001 local terms energy: -150.723963 where: bonds (distance) C4'-P energy: -21.580 bonds (distance) P-C4' energy: -29.287 flat angles C4'-P-C4' energy: -28.494 flat angles P-C4'-P energy: -23.529 tors. eta vs tors. theta energy: -47.834 Dist. restrs. and SS energy: 0.082 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 449 Temperature: 0.950000 Total energy: -473.090215 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -473.090215 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -474.873601 (E_RNA) where: Base-Base interactions energy: -328.501 where: short stacking energy: -150.928 Base-Backbone interact. energy: -0.021 local terms energy: -146.351476 where: bonds (distance) C4'-P energy: -28.650 bonds (distance) P-C4' energy: -24.639 flat angles C4'-P-C4' energy: -29.185 flat angles P-C4'-P energy: -19.366 tors. eta vs tors. theta energy: -44.512 Dist. restrs. and SS energy: 1.783 (S_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: 449 Temperature: 1.000000 Total energy: -450.228308 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -450.228308 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -450.360157 (E_RNA) where: Base-Base interactions energy: -305.628 where: short stacking energy: -147.789 Base-Backbone interact. energy: -0.004 local terms energy: -144.727599 where: bonds (distance) C4'-P energy: -22.383 bonds (distance) P-C4' energy: -27.535 flat angles C4'-P-C4' energy: -27.782 flat angles P-C4'-P energy: -20.612 tors. eta vs tors. theta energy: -46.417 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: 449 Temperature: 1.050000 Total energy: -453.735782 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -453.735782 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -453.921140 (E_RNA) where: Base-Base interactions energy: -305.790 where: short stacking energy: -140.716 Base-Backbone interact. energy: -0.003 local terms energy: -148.127577 where: bonds (distance) C4'-P energy: -21.443 bonds (distance) P-C4' energy: -29.667 flat angles C4'-P-C4' energy: -31.150 flat angles P-C4'-P energy: -20.228 tors. eta vs tors. theta energy: -45.640 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: 449 Temperature: 1.100000 Total energy: -439.449439 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -439.449439 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -440.004006 (E_RNA) where: Base-Base interactions energy: -312.339 where: short stacking energy: -138.079 Base-Backbone interact. energy: -0.192 local terms energy: -127.472893 where: bonds (distance) C4'-P energy: -22.661 bonds (distance) P-C4' energy: -23.116 flat angles C4'-P-C4' energy: -24.685 flat angles P-C4'-P energy: -20.054 tors. eta vs tors. theta energy: -36.957 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: 6, replica: 4 ===================================== Write number: 449 Temperature: 1.150000 Total energy: -436.383605 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -436.383605 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -437.760812 (E_RNA) where: Base-Base interactions energy: -296.189 where: short stacking energy: -136.101 Base-Backbone interact. energy: -0.039 local terms energy: -141.532275 where: bonds (distance) C4'-P energy: -27.330 bonds (distance) P-C4' energy: -25.782 flat angles C4'-P-C4' energy: -26.808 flat angles P-C4'-P energy: -16.215 tors. eta vs tors. theta energy: -45.398 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: 7, replica: 5 ===================================== Write number: 449 Temperature: 1.200000 Total energy: -380.063045 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -380.063045 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -381.285044 (E_RNA) where: Base-Base interactions energy: -259.481 where: short stacking energy: -117.995 Base-Backbone interact. energy: -0.637 local terms energy: -121.166835 where: bonds (distance) C4'-P energy: -21.882 bonds (distance) P-C4' energy: -28.236 flat angles C4'-P-C4' energy: -23.429 flat angles P-C4'-P energy: -17.466 tors. eta vs tors. theta energy: -30.153 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: 8, replica: 3 ===================================== Write number: 449 Temperature: 1.250000 Total energy: -381.251215 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -381.251215 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -381.745179 (E_RNA) where: Base-Base interactions energy: -268.908 where: short stacking energy: -117.831 Base-Backbone interact. energy: -0.134 local terms energy: -112.703204 where: bonds (distance) C4'-P energy: -11.644 bonds (distance) P-C4' energy: -21.801 flat angles C4'-P-C4' energy: -25.883 flat angles P-C4'-P energy: -20.230 tors. eta vs tors. theta energy: -33.146 Dist. restrs. and SS energy: 0.494 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 449 Temperature: 1.300000 Total energy: -377.126081 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -377.126081 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -377.588467 (E_RNA) where: Base-Base interactions energy: -257.697 where: short stacking energy: -108.820 Base-Backbone interact. energy: -0.208 local terms energy: -119.683649 where: bonds (distance) C4'-P energy: -14.492 bonds (distance) P-C4' energy: -24.558 flat angles C4'-P-C4' energy: -24.488 flat angles P-C4'-P energy: -22.285 tors. eta vs tors. theta energy: -33.861 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: 10 ===================================== Write number: 449 Temperature: 1.350000 Total energy: -349.989817 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -349.989817 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -350.279316 (E_RNA) where: Base-Base interactions energy: -251.692 where: short stacking energy: -117.206 Base-Backbone interact. energy: -0.305 local terms energy: -98.282365 where: bonds (distance) C4'-P energy: -12.137 bonds (distance) P-C4' energy: -27.247 flat angles C4'-P-C4' energy: -19.335 flat angles P-C4'-P energy: -11.629 tors. eta vs tors. theta energy: -27.933 Dist. restrs. and SS energy: 0.289 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 450 Temperature: 0.900000 Total energy: -471.357810 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -471.357810 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -473.336160 (E_RNA) where: Base-Base interactions energy: -325.590 where: short stacking energy: -152.225 Base-Backbone interact. energy: -0.291 local terms energy: -147.455423 where: bonds (distance) C4'-P energy: -20.912 bonds (distance) P-C4' energy: -29.228 flat angles C4'-P-C4' energy: -31.768 flat angles P-C4'-P energy: -19.669 tors. eta vs tors. theta energy: -45.879 Dist. restrs. and SS energy: 1.978 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 450 Temperature: 0.950000 Total energy: -462.856660 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -462.856660 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -462.983628 (E_RNA) where: Base-Base interactions energy: -311.391 where: short stacking energy: -142.577 Base-Backbone interact. energy: -1.005 local terms energy: -150.587285 where: bonds (distance) C4'-P energy: -29.349 bonds (distance) P-C4' energy: -22.905 flat angles C4'-P-C4' energy: -30.572 flat angles P-C4'-P energy: -22.213 tors. eta vs tors. theta energy: -45.547 Dist. restrs. and SS energy: 0.127 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 450 Temperature: 1.000000 Total energy: -456.390085 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -456.390085 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -456.567058 (E_RNA) where: Base-Base interactions energy: -302.284 where: short stacking energy: -141.676 Base-Backbone interact. energy: -0.008 local terms energy: -154.275496 where: bonds (distance) C4'-P energy: -26.040 bonds (distance) P-C4' energy: -27.933 flat angles C4'-P-C4' energy: -32.705 flat angles P-C4'-P energy: -21.508 tors. eta vs tors. theta energy: -46.090 Dist. restrs. and SS energy: 0.177 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 450 Temperature: 1.050000 Total energy: -447.915181 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -447.915181 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -448.086676 (E_RNA) where: Base-Base interactions energy: -303.781 where: short stacking energy: -135.993 Base-Backbone interact. energy: -1.065 local terms energy: -143.240884 where: bonds (distance) C4'-P energy: -26.018 bonds (distance) P-C4' energy: -28.288 flat angles C4'-P-C4' energy: -29.175 flat angles P-C4'-P energy: -20.532 tors. eta vs tors. theta energy: -39.228 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: 5, replica: 6 ===================================== Write number: 450 Temperature: 1.100000 Total energy: -439.078154 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -439.078154 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -441.333692 (E_RNA) where: Base-Base interactions energy: -296.274 where: short stacking energy: -138.199 Base-Backbone interact. energy: -0.887 local terms energy: -144.172449 where: bonds (distance) C4'-P energy: -24.060 bonds (distance) P-C4' energy: -26.046 flat angles C4'-P-C4' energy: -27.137 flat angles P-C4'-P energy: -18.717 tors. eta vs tors. theta energy: -48.212 Dist. restrs. and SS energy: 2.256 (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: 4 ===================================== Write number: 450 Temperature: 1.150000 Total energy: -430.592821 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -430.592821 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -430.667092 (E_RNA) where: Base-Base interactions energy: -304.741 where: short stacking energy: -130.422 Base-Backbone interact. energy: -0.279 local terms energy: -125.646697 where: bonds (distance) C4'-P energy: -22.287 bonds (distance) P-C4' energy: -26.758 flat angles C4'-P-C4' energy: -25.476 flat angles P-C4'-P energy: -12.744 tors. eta vs tors. theta energy: -38.382 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: 5 ===================================== Write number: 450 Temperature: 1.200000 Total energy: -369.424092 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -369.424092 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -369.595865 (E_RNA) where: Base-Base interactions energy: -248.916 where: short stacking energy: -109.499 Base-Backbone interact. energy: -0.388 local terms energy: -120.292453 where: bonds (distance) C4'-P energy: -21.879 bonds (distance) P-C4' energy: -18.564 flat angles C4'-P-C4' energy: -24.421 flat angles P-C4'-P energy: -21.127 tors. eta vs tors. theta energy: -34.300 Dist. restrs. and SS energy: 0.172 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 450 Temperature: 1.250000 Total energy: -394.591567 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -394.591567 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -396.148955 (E_RNA) where: Base-Base interactions energy: -265.509 where: short stacking energy: -118.690 Base-Backbone interact. energy: -0.407 local terms energy: -130.233692 where: bonds (distance) C4'-P energy: -20.148 bonds (distance) P-C4' energy: -24.111 flat angles C4'-P-C4' energy: -22.426 flat angles P-C4'-P energy: -23.424 tors. eta vs tors. theta energy: -40.125 Dist. restrs. and SS energy: 1.557 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 450 Temperature: 1.300000 Total energy: -407.476247 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -407.476247 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -408.065486 (E_RNA) where: Base-Base interactions energy: -286.969 where: short stacking energy: -120.362 Base-Backbone interact. energy: -0.588 local terms energy: -120.508719 where: bonds (distance) C4'-P energy: -20.467 bonds (distance) P-C4' energy: -18.321 flat angles C4'-P-C4' energy: -25.480 flat angles P-C4'-P energy: -21.681 tors. eta vs tors. theta energy: -34.560 Dist. restrs. and SS energy: 0.589 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 450 Temperature: 1.350000 Total energy: -360.563738 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -360.563738 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -361.509469 (E_RNA) where: Base-Base interactions energy: -263.281 where: short stacking energy: -121.306 Base-Backbone interact. energy: -0.082 local terms energy: -98.145853 where: bonds (distance) C4'-P energy: -15.655 bonds (distance) P-C4' energy: -20.655 flat angles C4'-P-C4' energy: -19.437 flat angles P-C4'-P energy: -11.763 tors. eta vs tors. theta energy: -30.637 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: 9 ===================================== Write number: 451 Temperature: 0.900000 Total energy: -473.968748 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -473.968748 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -476.120801 (E_RNA) where: Base-Base interactions energy: -322.319 where: short stacking energy: -149.307 Base-Backbone interact. energy: -0.003 local terms energy: -153.798136 where: bonds (distance) C4'-P energy: -28.228 bonds (distance) P-C4' energy: -30.001 flat angles C4'-P-C4' energy: -30.397 flat angles P-C4'-P energy: -20.584 tors. eta vs tors. theta energy: -44.588 Dist. restrs. and SS energy: 2.152 (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: 7 ===================================== Write number: 451 Temperature: 0.950000 Total energy: -462.824027 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -462.824027 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -462.890620 (E_RNA) where: Base-Base interactions energy: -310.718 where: short stacking energy: -146.325 Base-Backbone interact. energy: -0.571 local terms energy: -151.601520 where: bonds (distance) C4'-P energy: -26.996 bonds (distance) P-C4' energy: -25.341 flat angles C4'-P-C4' energy: -30.046 flat angles P-C4'-P energy: -22.949 tors. eta vs tors. theta energy: -46.268 Dist. restrs. and SS energy: 0.067 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 451 Temperature: 1.000000 Total energy: -451.879434 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -451.879434 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -451.999259 (E_RNA) where: Base-Base interactions energy: -306.351 where: short stacking energy: -149.422 Base-Backbone interact. energy: -0.412 local terms energy: -145.236170 where: bonds (distance) C4'-P energy: -24.895 bonds (distance) P-C4' energy: -27.115 flat angles C4'-P-C4' energy: -28.693 flat angles P-C4'-P energy: -21.149 tors. eta vs tors. theta energy: -43.384 Dist. restrs. and SS energy: 0.120 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 451 Temperature: 1.050000 Total energy: -447.138515 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -447.138515 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -447.397795 (E_RNA) where: Base-Base interactions energy: -304.345 where: short stacking energy: -147.428 Base-Backbone interact. energy: -0.083 local terms energy: -142.969682 where: bonds (distance) C4'-P energy: -23.431 bonds (distance) P-C4' energy: -20.522 flat angles C4'-P-C4' energy: -31.196 flat angles P-C4'-P energy: -24.052 tors. eta vs tors. theta energy: -43.768 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: 451 Temperature: 1.100000 Total energy: -452.141559 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -452.141559 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -452.280369 (E_RNA) where: Base-Base interactions energy: -318.113 where: short stacking energy: -136.273 Base-Backbone interact. energy: -0.779 local terms energy: -133.388413 where: bonds (distance) C4'-P energy: -22.519 bonds (distance) P-C4' energy: -21.920 flat angles C4'-P-C4' energy: -31.407 flat angles P-C4'-P energy: -17.923 tors. eta vs tors. theta energy: -39.620 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: 6, replica: 4 ===================================== Write number: 451 Temperature: 1.150000 Total energy: -428.946991 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -428.946991 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -430.597218 (E_RNA) where: Base-Base interactions energy: -289.711 where: short stacking energy: -122.436 Base-Backbone interact. energy: -0.708 local terms energy: -140.177942 where: bonds (distance) C4'-P energy: -27.737 bonds (distance) P-C4' energy: -22.407 flat angles C4'-P-C4' energy: -26.023 flat angles P-C4'-P energy: -24.153 tors. eta vs tors. theta energy: -39.858 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: 7, replica: 5 ===================================== Write number: 451 Temperature: 1.200000 Total energy: -375.407607 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -375.407607 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -375.735036 (E_RNA) where: Base-Base interactions energy: -253.228 where: short stacking energy: -118.559 Base-Backbone interact. energy: -0.175 local terms energy: -122.332277 where: bonds (distance) C4'-P energy: -20.487 bonds (distance) P-C4' energy: -23.216 flat angles C4'-P-C4' energy: -23.015 flat angles P-C4'-P energy: -20.361 tors. eta vs tors. theta energy: -35.253 Dist. restrs. and SS energy: 0.327 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 451 Temperature: 1.250000 Total energy: -382.309576 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -382.309576 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -383.432554 (E_RNA) where: Base-Base interactions energy: -258.699 where: short stacking energy: -123.369 Base-Backbone interact. energy: 1.969 local terms energy: -126.702793 where: bonds (distance) C4'-P energy: -18.976 bonds (distance) P-C4' energy: -23.562 flat angles C4'-P-C4' energy: -32.140 flat angles P-C4'-P energy: -13.290 tors. eta vs tors. theta energy: -38.735 Dist. restrs. and SS energy: 1.123 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 451 Temperature: 1.300000 Total energy: -368.253173 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -368.253173 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -368.744715 (E_RNA) where: Base-Base interactions energy: -249.556 where: short stacking energy: -116.572 Base-Backbone interact. energy: -0.293 local terms energy: -118.895737 where: bonds (distance) C4'-P energy: -15.978 bonds (distance) P-C4' energy: -19.345 flat angles C4'-P-C4' energy: -26.969 flat angles P-C4'-P energy: -21.349 tors. eta vs tors. theta energy: -35.254 Dist. restrs. and SS energy: 0.492 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 451 Temperature: 1.350000 Total energy: -349.666746 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -349.666746 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -350.653318 (E_RNA) where: Base-Base interactions energy: -242.767 where: short stacking energy: -107.405 Base-Backbone interact. energy: -0.238 local terms energy: -107.648420 where: bonds (distance) C4'-P energy: -13.701 bonds (distance) P-C4' energy: -25.248 flat angles C4'-P-C4' energy: -21.706 flat angles P-C4'-P energy: -14.077 tors. eta vs tors. theta energy: -32.916 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: 1, replica: 7 ===================================== Write number: 452 Temperature: 0.900000 Total energy: -469.845979 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -469.845979 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -470.091972 (E_RNA) where: Base-Base interactions energy: -313.876 where: short stacking energy: -147.466 Base-Backbone interact. energy: -0.999 local terms energy: -155.217378 where: bonds (distance) C4'-P energy: -23.964 bonds (distance) P-C4' energy: -28.250 flat angles C4'-P-C4' energy: -32.491 flat angles P-C4'-P energy: -26.895 tors. eta vs tors. theta energy: -43.618 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: 9 ===================================== Write number: 452 Temperature: 0.950000 Total energy: -466.623475 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -466.623475 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -468.280958 (E_RNA) where: Base-Base interactions energy: -322.852 where: short stacking energy: -148.491 Base-Backbone interact. energy: -0.129 local terms energy: -145.300515 where: bonds (distance) C4'-P energy: -23.106 bonds (distance) P-C4' energy: -26.187 flat angles C4'-P-C4' energy: -31.245 flat angles P-C4'-P energy: -18.920 tors. eta vs tors. theta energy: -45.842 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: 3, replica: 6 ===================================== Write number: 452 Temperature: 1.000000 Total energy: -444.141772 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -444.141772 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -444.346403 (E_RNA) where: Base-Base interactions energy: -317.446 where: short stacking energy: -134.795 Base-Backbone interact. energy: -0.153 local terms energy: -126.747244 where: bonds (distance) C4'-P energy: -25.055 bonds (distance) P-C4' energy: -25.268 flat angles C4'-P-C4' energy: -23.522 flat angles P-C4'-P energy: -14.331 tors. eta vs tors. theta energy: -38.571 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: 8 ===================================== Write number: 452 Temperature: 1.050000 Total energy: -451.467486 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -451.467486 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -451.901657 (E_RNA) where: Base-Base interactions energy: -303.954 where: short stacking energy: -153.642 Base-Backbone interact. energy: -0.002 local terms energy: -147.946166 where: bonds (distance) C4'-P energy: -25.512 bonds (distance) P-C4' energy: -30.329 flat angles C4'-P-C4' energy: -24.921 flat angles P-C4'-P energy: -21.756 tors. eta vs tors. theta energy: -45.429 Dist. restrs. and SS energy: 0.434 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 452 Temperature: 1.100000 Total energy: -454.836326 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -454.836326 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -455.669779 (E_RNA) where: Base-Base interactions energy: -313.010 where: short stacking energy: -137.909 Base-Backbone interact. energy: -0.073 local terms energy: -142.586926 where: bonds (distance) C4'-P energy: -22.054 bonds (distance) P-C4' energy: -27.353 flat angles C4'-P-C4' energy: -32.160 flat angles P-C4'-P energy: -19.256 tors. eta vs tors. theta energy: -41.763 Dist. restrs. and SS energy: 0.833 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 452 Temperature: 1.150000 Total energy: -406.278242 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -406.278242 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -408.532616 (E_RNA) where: Base-Base interactions energy: -285.456 where: short stacking energy: -116.784 Base-Backbone interact. energy: 1.733 local terms energy: -124.809409 where: bonds (distance) C4'-P energy: -21.713 bonds (distance) P-C4' energy: -24.041 flat angles C4'-P-C4' energy: -25.821 flat angles P-C4'-P energy: -18.958 tors. eta vs tors. theta energy: -34.277 Dist. restrs. and SS energy: 2.254 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 452 Temperature: 1.200000 Total energy: -385.915040 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -385.915040 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -387.900765 (E_RNA) where: Base-Base interactions energy: -274.364 where: short stacking energy: -116.104 Base-Backbone interact. energy: -0.882 local terms energy: -112.655204 where: bonds (distance) C4'-P energy: -17.786 bonds (distance) P-C4' energy: -17.425 flat angles C4'-P-C4' energy: -29.057 flat angles P-C4'-P energy: -16.988 tors. eta vs tors. theta energy: -31.401 Dist. restrs. and SS energy: 1.986 (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: 5 ===================================== Write number: 452 Temperature: 1.250000 Total energy: -399.298532 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -399.298532 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -399.814519 (E_RNA) where: Base-Base interactions energy: -278.592 where: short stacking energy: -130.674 Base-Backbone interact. energy: -0.625 local terms energy: -120.598172 where: bonds (distance) C4'-P energy: -23.683 bonds (distance) P-C4' energy: -14.236 flat angles C4'-P-C4' energy: -26.770 flat angles P-C4'-P energy: -15.162 tors. eta vs tors. theta energy: -40.748 Dist. restrs. and SS energy: 0.516 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 452 Temperature: 1.300000 Total energy: -356.506929 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -356.506929 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -358.922076 (E_RNA) where: Base-Base interactions energy: -242.696 where: short stacking energy: -116.897 Base-Backbone interact. energy: 1.993 local terms energy: -118.218903 where: bonds (distance) C4'-P energy: -19.635 bonds (distance) P-C4' energy: -28.101 flat angles C4'-P-C4' energy: -28.789 flat angles P-C4'-P energy: -9.083 tors. eta vs tors. theta energy: -32.611 Dist. restrs. and SS energy: 2.415 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 452 Temperature: 1.350000 Total energy: -352.317775 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -352.317775 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -353.216326 (E_RNA) where: Base-Base interactions energy: -234.605 where: short stacking energy: -92.266 Base-Backbone interact. energy: -0.175 local terms energy: -118.436484 where: bonds (distance) C4'-P energy: -22.758 bonds (distance) P-C4' energy: -22.029 flat angles C4'-P-C4' energy: -25.222 flat angles P-C4'-P energy: -13.385 tors. eta vs tors. theta energy: -35.042 Dist. restrs. and SS energy: 0.899 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 453 Temperature: 0.900000 Total energy: -474.451626 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -474.451626 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -474.480874 (E_RNA) where: Base-Base interactions energy: -314.914 where: short stacking energy: -150.796 Base-Backbone interact. energy: -0.001 local terms energy: -159.565623 where: bonds (distance) C4'-P energy: -30.446 bonds (distance) P-C4' energy: -29.719 flat angles C4'-P-C4' energy: -30.503 flat angles P-C4'-P energy: -23.220 tors. eta vs tors. theta energy: -45.677 Dist. restrs. and SS energy: 0.029 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 453 Temperature: 0.950000 Total energy: -442.139671 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -442.139671 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -442.454766 (E_RNA) where: Base-Base interactions energy: -302.530 where: short stacking energy: -143.992 Base-Backbone interact. energy: -0.601 local terms energy: -139.323349 where: bonds (distance) C4'-P energy: -19.067 bonds (distance) P-C4' energy: -28.561 flat angles C4'-P-C4' energy: -26.050 flat angles P-C4'-P energy: -21.367 tors. eta vs tors. theta energy: -44.279 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: 3, replica: 9 ===================================== Write number: 453 Temperature: 1.000000 Total energy: -454.059201 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -454.059201 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -455.817524 (E_RNA) where: Base-Base interactions energy: -313.394 where: short stacking energy: -155.113 Base-Backbone interact. energy: -0.063 local terms energy: -142.360891 where: bonds (distance) C4'-P energy: -23.695 bonds (distance) P-C4' energy: -24.065 flat angles C4'-P-C4' energy: -27.536 flat angles P-C4'-P energy: -18.652 tors. eta vs tors. theta energy: -48.413 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: 4, replica: 8 ===================================== Write number: 453 Temperature: 1.050000 Total energy: -447.483897 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -447.483897 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -447.572432 (E_RNA) where: Base-Base interactions energy: -308.472 where: short stacking energy: -150.208 Base-Backbone interact. energy: -0.009 local terms energy: -139.091449 where: bonds (distance) C4'-P energy: -14.166 bonds (distance) P-C4' energy: -28.181 flat angles C4'-P-C4' energy: -30.666 flat angles P-C4'-P energy: -25.142 tors. eta vs tors. theta energy: -40.936 Dist. restrs. and SS energy: 0.089 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 453 Temperature: 1.100000 Total energy: -429.507886 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -429.507886 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -429.762286 (E_RNA) where: Base-Base interactions energy: -277.792 where: short stacking energy: -134.767 Base-Backbone interact. energy: -0.223 local terms energy: -151.747614 where: bonds (distance) C4'-P energy: -26.506 bonds (distance) P-C4' energy: -28.495 flat angles C4'-P-C4' energy: -31.321 flat angles P-C4'-P energy: -22.302 tors. eta vs tors. theta energy: -43.123 Dist. restrs. and SS energy: 0.254 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 453 Temperature: 1.150000 Total energy: -395.353474 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -395.353474 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -395.982950 (E_RNA) where: Base-Base interactions energy: -271.643 where: short stacking energy: -98.830 Base-Backbone interact. energy: -0.178 local terms energy: -124.161699 where: bonds (distance) C4'-P energy: -21.258 bonds (distance) P-C4' energy: -27.521 flat angles C4'-P-C4' energy: -25.320 flat angles P-C4'-P energy: -21.307 tors. eta vs tors. theta energy: -28.757 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: 4 ===================================== Write number: 453 Temperature: 1.200000 Total energy: -393.383731 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -393.383731 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -395.166595 (E_RNA) where: Base-Base interactions energy: -280.093 where: short stacking energy: -123.658 Base-Backbone interact. energy: -0.013 local terms energy: -115.060738 where: bonds (distance) C4'-P energy: -14.548 bonds (distance) P-C4' energy: -23.853 flat angles C4'-P-C4' energy: -20.172 flat angles P-C4'-P energy: -16.827 tors. eta vs tors. theta energy: -39.662 Dist. restrs. and SS energy: 1.783 (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: 5 ===================================== Write number: 453 Temperature: 1.250000 Total energy: -402.113163 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -402.113163 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -402.175834 (E_RNA) where: Base-Base interactions energy: -279.915 where: short stacking energy: -130.915 Base-Backbone interact. energy: -1.148 local terms energy: -121.112923 where: bonds (distance) C4'-P energy: -18.527 bonds (distance) P-C4' energy: -20.540 flat angles C4'-P-C4' energy: -22.014 flat angles P-C4'-P energy: -21.516 tors. eta vs tors. theta energy: -38.515 Dist. restrs. and SS energy: 0.063 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 453 Temperature: 1.300000 Total energy: -367.924124 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -367.924124 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -368.039668 (E_RNA) where: Base-Base interactions energy: -247.813 where: short stacking energy: -111.088 Base-Backbone interact. energy: -0.027 local terms energy: -120.200175 where: bonds (distance) C4'-P energy: -22.236 bonds (distance) P-C4' energy: -24.371 flat angles C4'-P-C4' energy: -25.512 flat angles P-C4'-P energy: -11.546 tors. eta vs tors. theta energy: -36.534 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: 3 ===================================== Write number: 453 Temperature: 1.350000 Total energy: -343.497826 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -343.497826 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -343.753700 (E_RNA) where: Base-Base interactions energy: -231.500 where: short stacking energy: -99.786 Base-Backbone interact. energy: -0.059 local terms energy: -112.194473 where: bonds (distance) C4'-P energy: -23.472 bonds (distance) P-C4' energy: -16.079 flat angles C4'-P-C4' energy: -24.377 flat angles P-C4'-P energy: -13.939 tors. eta vs tors. theta energy: -34.326 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: 1, replica: 6 ===================================== Write number: 454 Temperature: 0.900000 Total energy: -458.101515 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -458.101515 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -459.671700 (E_RNA) where: Base-Base interactions energy: -315.507 where: short stacking energy: -140.023 Base-Backbone interact. energy: 2.527 local terms energy: -146.691391 where: bonds (distance) C4'-P energy: -27.405 bonds (distance) P-C4' energy: -30.766 flat angles C4'-P-C4' energy: -30.688 flat angles P-C4'-P energy: -19.498 tors. eta vs tors. theta energy: -38.335 Dist. restrs. and SS energy: 1.570 (S_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: 454 Temperature: 0.950000 Total energy: -464.234008 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -464.234008 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -464.312758 (E_RNA) where: Base-Base interactions energy: -315.227 where: short stacking energy: -147.023 Base-Backbone interact. energy: -0.496 local terms energy: -148.589972 where: bonds (distance) C4'-P energy: -27.853 bonds (distance) P-C4' energy: -29.605 flat angles C4'-P-C4' energy: -31.855 flat angles P-C4'-P energy: -17.127 tors. eta vs tors. theta energy: -42.151 Dist. restrs. and SS energy: 0.079 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 454 Temperature: 1.000000 Total energy: -449.572078 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -449.572078 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -450.285478 (E_RNA) where: Base-Base interactions energy: -300.297 where: short stacking energy: -134.584 Base-Backbone interact. energy: -0.722 local terms energy: -149.266459 where: bonds (distance) C4'-P energy: -27.864 bonds (distance) P-C4' energy: -27.397 flat angles C4'-P-C4' energy: -29.272 flat angles P-C4'-P energy: -19.529 tors. eta vs tors. theta energy: -45.204 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: 4, replica: 8 ===================================== Write number: 454 Temperature: 1.050000 Total energy: -438.278779 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -438.278779 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -439.690519 (E_RNA) where: Base-Base interactions energy: -290.182 where: short stacking energy: -132.470 Base-Backbone interact. energy: 1.033 local terms energy: -150.541676 where: bonds (distance) C4'-P energy: -26.344 bonds (distance) P-C4' energy: -29.001 flat angles C4'-P-C4' energy: -30.290 flat angles P-C4'-P energy: -21.766 tors. eta vs tors. theta energy: -43.140 Dist. restrs. and SS energy: 1.412 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 454 Temperature: 1.100000 Total energy: -448.015430 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -448.015430 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -448.256142 (E_RNA) where: Base-Base interactions energy: -314.374 where: short stacking energy: -143.949 Base-Backbone interact. energy: -0.109 local terms energy: -133.772308 where: bonds (distance) C4'-P energy: -20.422 bonds (distance) P-C4' energy: -21.240 flat angles C4'-P-C4' energy: -31.754 flat angles P-C4'-P energy: -19.977 tors. eta vs tors. theta energy: -40.380 Dist. restrs. and SS energy: 0.241 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 454 Temperature: 1.150000 Total energy: -399.140562 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -399.140562 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -399.528848 (E_RNA) where: Base-Base interactions energy: -265.119 where: short stacking energy: -123.893 Base-Backbone interact. energy: -0.259 local terms energy: -134.151097 where: bonds (distance) C4'-P energy: -23.190 bonds (distance) P-C4' energy: -28.601 flat angles C4'-P-C4' energy: -26.313 flat angles P-C4'-P energy: -18.016 tors. eta vs tors. theta energy: -38.031 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: 5 ===================================== Write number: 454 Temperature: 1.200000 Total energy: -401.100451 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -401.100451 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -401.287545 (E_RNA) where: Base-Base interactions energy: -275.692 where: short stacking energy: -107.475 Base-Backbone interact. energy: -0.435 local terms energy: -125.160548 where: bonds (distance) C4'-P energy: -23.230 bonds (distance) P-C4' energy: -25.795 flat angles C4'-P-C4' energy: -23.217 flat angles P-C4'-P energy: -19.357 tors. eta vs tors. theta energy: -33.562 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: 454 Temperature: 1.250000 Total energy: -357.868903 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -357.868903 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -358.032439 (E_RNA) where: Base-Base interactions energy: -241.976 where: short stacking energy: -113.346 Base-Backbone interact. energy: -0.518 local terms energy: -115.537577 where: bonds (distance) C4'-P energy: -19.131 bonds (distance) P-C4' energy: -23.408 flat angles C4'-P-C4' energy: -24.155 flat angles P-C4'-P energy: -19.069 tors. eta vs tors. theta energy: -29.775 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: 3 ===================================== Write number: 454 Temperature: 1.300000 Total energy: -339.899530 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -339.899530 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -340.347987 (E_RNA) where: Base-Base interactions energy: -227.770 where: short stacking energy: -95.273 Base-Backbone interact. energy: 1.458 local terms energy: -114.035424 where: bonds (distance) C4'-P energy: -26.215 bonds (distance) P-C4' energy: -18.738 flat angles C4'-P-C4' energy: -25.416 flat angles P-C4'-P energy: -20.849 tors. eta vs tors. theta energy: -22.817 Dist. restrs. and SS energy: 0.448 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 454 Temperature: 1.350000 Total energy: -363.673659 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -363.673659 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -364.058311 (E_RNA) where: Base-Base interactions energy: -250.275 where: short stacking energy: -120.646 Base-Backbone interact. energy: -0.324 local terms energy: -113.459151 where: bonds (distance) C4'-P energy: -19.555 bonds (distance) P-C4' energy: -17.373 flat angles C4'-P-C4' energy: -25.361 flat angles P-C4'-P energy: -19.137 tors. eta vs tors. theta energy: -32.034 Dist. restrs. and SS energy: 0.385 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 455 Temperature: 0.900000 Total energy: -467.471154 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -467.471154 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -467.836281 (E_RNA) where: Base-Base interactions energy: -326.423 where: short stacking energy: -142.770 Base-Backbone interact. energy: -0.041 local terms energy: -141.372675 where: bonds (distance) C4'-P energy: -28.836 bonds (distance) P-C4' energy: -26.156 flat angles C4'-P-C4' energy: -26.301 flat angles P-C4'-P energy: -20.052 tors. eta vs tors. theta energy: -40.028 Dist. restrs. and SS energy: 0.365 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 455 Temperature: 0.950000 Total energy: -467.226353 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -467.226353 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -467.267453 (E_RNA) where: Base-Base interactions energy: -312.836 where: short stacking energy: -145.030 Base-Backbone interact. energy: -0.002 local terms energy: -154.429344 where: bonds (distance) C4'-P energy: -29.945 bonds (distance) P-C4' energy: -28.035 flat angles C4'-P-C4' energy: -30.088 flat angles P-C4'-P energy: -21.759 tors. eta vs tors. theta energy: -44.602 Dist. restrs. and SS energy: 0.041 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 455 Temperature: 1.000000 Total energy: -460.685921 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -460.685921 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -460.981951 (E_RNA) where: Base-Base interactions energy: -313.341 where: short stacking energy: -141.788 Base-Backbone interact. energy: -0.402 local terms energy: -147.239040 where: bonds (distance) C4'-P energy: -29.229 bonds (distance) P-C4' energy: -22.460 flat angles C4'-P-C4' energy: -31.961 flat angles P-C4'-P energy: -19.527 tors. eta vs tors. theta energy: -44.063 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: 455 Temperature: 1.050000 Total energy: -448.128644 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -448.128644 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -448.536532 (E_RNA) where: Base-Base interactions energy: -309.101 where: short stacking energy: -137.040 Base-Backbone interact. energy: -0.700 local terms energy: -138.735704 where: bonds (distance) C4'-P energy: -21.040 bonds (distance) P-C4' energy: -28.490 flat angles C4'-P-C4' energy: -30.738 flat angles P-C4'-P energy: -19.184 tors. eta vs tors. theta energy: -39.284 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: 5, replica: 8 ===================================== Write number: 455 Temperature: 1.100000 Total energy: -440.768070 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -440.768070 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -440.957843 (E_RNA) where: Base-Base interactions energy: -300.271 where: short stacking energy: -145.651 Base-Backbone interact. energy: -0.078 local terms energy: -140.609467 where: bonds (distance) C4'-P energy: -18.790 bonds (distance) P-C4' energy: -26.620 flat angles C4'-P-C4' energy: -27.286 flat angles P-C4'-P energy: -20.647 tors. eta vs tors. theta energy: -47.266 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: 455 Temperature: 1.150000 Total energy: -405.172077 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -405.172077 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -405.367189 (E_RNA) where: Base-Base interactions energy: -280.737 where: short stacking energy: -118.678 Base-Backbone interact. energy: -0.718 local terms energy: -123.912488 where: bonds (distance) C4'-P energy: -22.458 bonds (distance) P-C4' energy: -23.188 flat angles C4'-P-C4' energy: -26.825 flat angles P-C4'-P energy: -19.140 tors. eta vs tors. theta energy: -32.302 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: 7, replica: 5 ===================================== Write number: 455 Temperature: 1.200000 Total energy: -374.701290 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -374.701290 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -375.356578 (E_RNA) where: Base-Base interactions energy: -251.416 where: short stacking energy: -117.218 Base-Backbone interact. energy: -0.636 local terms energy: -123.304149 where: bonds (distance) C4'-P energy: -20.610 bonds (distance) P-C4' energy: -23.588 flat angles C4'-P-C4' energy: -25.990 flat angles P-C4'-P energy: -18.301 tors. eta vs tors. theta energy: -34.816 Dist. restrs. and SS energy: 0.655 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 455 Temperature: 1.250000 Total energy: -343.872135 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -343.872135 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -350.295430 (E_RNA) where: Base-Base interactions energy: -234.668 where: short stacking energy: -104.344 Base-Backbone interact. energy: -0.176 local terms energy: -115.450839 where: bonds (distance) C4'-P energy: -23.067 bonds (distance) P-C4' energy: -18.257 flat angles C4'-P-C4' energy: -28.401 flat angles P-C4'-P energy: -20.099 tors. eta vs tors. theta energy: -25.627 Dist. restrs. and SS energy: 6.423 (S_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: 455 Temperature: 1.300000 Total energy: -343.405504 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -343.405504 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -346.617715 (E_RNA) where: Base-Base interactions energy: -240.563 where: short stacking energy: -104.675 Base-Backbone interact. energy: -0.157 local terms energy: -105.897140 where: bonds (distance) C4'-P energy: -17.871 bonds (distance) P-C4' energy: -22.551 flat angles C4'-P-C4' energy: -21.892 flat angles P-C4'-P energy: -15.519 tors. eta vs tors. theta energy: -28.064 Dist. restrs. and SS energy: 3.212 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 455 Temperature: 1.350000 Total energy: -352.348406 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -352.348406 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -353.064434 (E_RNA) where: Base-Base interactions energy: -237.733 where: short stacking energy: -109.512 Base-Backbone interact. energy: -0.035 local terms energy: -115.297050 where: bonds (distance) C4'-P energy: -19.223 bonds (distance) P-C4' energy: -26.349 flat angles C4'-P-C4' energy: -23.345 flat angles P-C4'-P energy: -15.678 tors. eta vs tors. theta energy: -30.702 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: 1, replica: 9 ===================================== Write number: 456 Temperature: 0.900000 Total energy: -470.460117 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -470.460117 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -470.632778 (E_RNA) where: Base-Base interactions energy: -311.067 where: short stacking energy: -151.979 Base-Backbone interact. energy: -0.688 local terms energy: -158.878016 where: bonds (distance) C4'-P energy: -24.462 bonds (distance) P-C4' energy: -30.412 flat angles C4'-P-C4' energy: -35.601 flat angles P-C4'-P energy: -23.495 tors. eta vs tors. theta energy: -44.908 Dist. restrs. and SS energy: 0.173 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 456 Temperature: 0.950000 Total energy: -472.561296 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -472.561296 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -472.764376 (E_RNA) where: Base-Base interactions energy: -336.619 where: short stacking energy: -144.793 Base-Backbone interact. energy: -0.036 local terms energy: -136.109047 where: bonds (distance) C4'-P energy: -26.627 bonds (distance) P-C4' energy: -27.043 flat angles C4'-P-C4' energy: -24.978 flat angles P-C4'-P energy: -16.334 tors. eta vs tors. theta energy: -41.128 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: 1 ===================================== Write number: 456 Temperature: 1.000000 Total energy: -445.293677 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -445.293677 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -445.406471 (E_RNA) where: Base-Base interactions energy: -301.562 where: short stacking energy: -132.188 Base-Backbone interact. energy: -0.415 local terms energy: -143.429320 where: bonds (distance) C4'-P energy: -25.550 bonds (distance) P-C4' energy: -24.289 flat angles C4'-P-C4' energy: -27.673 flat angles P-C4'-P energy: -25.463 tors. eta vs tors. theta energy: -40.455 Dist. restrs. and SS energy: 0.113 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 456 Temperature: 1.050000 Total energy: -450.248309 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -450.248309 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -450.659882 (E_RNA) where: Base-Base interactions energy: -315.807 where: short stacking energy: -126.024 Base-Backbone interact. energy: -0.630 local terms energy: -134.222174 where: bonds (distance) C4'-P energy: -23.163 bonds (distance) P-C4' energy: -26.719 flat angles C4'-P-C4' energy: -24.616 flat angles P-C4'-P energy: -19.612 tors. eta vs tors. theta energy: -40.113 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: 8 ===================================== Write number: 456 Temperature: 1.100000 Total energy: -421.493520 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -421.493520 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -422.777911 (E_RNA) where: Base-Base interactions energy: -289.907 where: short stacking energy: -117.915 Base-Backbone interact. energy: -1.189 local terms energy: -131.682316 where: bonds (distance) C4'-P energy: -23.431 bonds (distance) P-C4' energy: -27.379 flat angles C4'-P-C4' energy: -26.816 flat angles P-C4'-P energy: -18.166 tors. eta vs tors. theta energy: -35.892 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: 6, replica: 2 ===================================== Write number: 456 Temperature: 1.150000 Total energy: -437.950887 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -437.950887 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -438.279854 (E_RNA) where: Base-Base interactions energy: -298.708 where: short stacking energy: -143.310 Base-Backbone interact. energy: -0.163 local terms energy: -139.408711 where: bonds (distance) C4'-P energy: -28.184 bonds (distance) P-C4' energy: -21.712 flat angles C4'-P-C4' energy: -25.299 flat angles P-C4'-P energy: -18.130 tors. eta vs tors. theta energy: -46.084 Dist. restrs. and SS energy: 0.329 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 456 Temperature: 1.200000 Total energy: -383.047121 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -383.047121 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -384.884434 (E_RNA) where: Base-Base interactions energy: -252.430 where: short stacking energy: -110.972 Base-Backbone interact. energy: -0.527 local terms energy: -131.927851 where: bonds (distance) C4'-P energy: -19.302 bonds (distance) P-C4' energy: -26.827 flat angles C4'-P-C4' energy: -29.520 flat angles P-C4'-P energy: -19.795 tors. eta vs tors. theta energy: -36.484 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: 8, replica: 4 ===================================== Write number: 456 Temperature: 1.250000 Total energy: -367.205608 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -367.205608 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -367.611447 (E_RNA) where: Base-Base interactions energy: -256.342 where: short stacking energy: -118.055 Base-Backbone interact. energy: -0.496 local terms energy: -110.773544 where: bonds (distance) C4'-P energy: -19.607 bonds (distance) P-C4' energy: -21.791 flat angles C4'-P-C4' energy: -26.899 flat angles P-C4'-P energy: -10.596 tors. eta vs tors. theta energy: -31.881 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: 9, replica: 10 ===================================== Write number: 456 Temperature: 1.300000 Total energy: -367.596514 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -367.596514 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -367.774296 (E_RNA) where: Base-Base interactions energy: -245.417 where: short stacking energy: -99.312 Base-Backbone interact. energy: -0.648 local terms energy: -121.709336 where: bonds (distance) C4'-P energy: -23.094 bonds (distance) P-C4' energy: -18.863 flat angles C4'-P-C4' energy: -28.990 flat angles P-C4'-P energy: -17.758 tors. eta vs tors. theta energy: -33.004 Dist. restrs. and SS energy: 0.178 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 456 Temperature: 1.350000 Total energy: -356.769362 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -356.769362 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -357.069357 (E_RNA) where: Base-Base interactions energy: -240.188 where: short stacking energy: -113.642 Base-Backbone interact. energy: -0.312 local terms energy: -116.569572 where: bonds (distance) C4'-P energy: -20.103 bonds (distance) P-C4' energy: -21.381 flat angles C4'-P-C4' energy: -27.897 flat angles P-C4'-P energy: -13.872 tors. eta vs tors. theta energy: -33.316 Dist. restrs. and SS energy: 0.300 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 457 Temperature: 0.900000 Total energy: -465.147530 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -465.147530 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -465.251828 (E_RNA) where: Base-Base interactions energy: -313.837 where: short stacking energy: -156.280 Base-Backbone interact. energy: -0.009 local terms energy: -151.406016 where: bonds (distance) C4'-P energy: -26.494 bonds (distance) P-C4' energy: -24.034 flat angles C4'-P-C4' energy: -33.157 flat angles P-C4'-P energy: -22.638 tors. eta vs tors. theta energy: -45.083 Dist. restrs. and SS energy: 0.104 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 457 Temperature: 0.950000 Total energy: -472.989595 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -472.989595 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -473.103548 (E_RNA) where: Base-Base interactions energy: -326.182 where: short stacking energy: -154.452 Base-Backbone interact. energy: -0.001 local terms energy: -146.919922 where: bonds (distance) C4'-P energy: -23.077 bonds (distance) P-C4' energy: -24.513 flat angles C4'-P-C4' energy: -28.082 flat angles P-C4'-P energy: -24.537 tors. eta vs tors. theta energy: -46.711 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: 457 Temperature: 1.000000 Total energy: -460.253463 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -460.253463 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -461.469221 (E_RNA) where: Base-Base interactions energy: -311.017 where: short stacking energy: -152.451 Base-Backbone interact. energy: -0.007 local terms energy: -150.445317 where: bonds (distance) C4'-P energy: -23.446 bonds (distance) P-C4' energy: -30.292 flat angles C4'-P-C4' energy: -32.381 flat angles P-C4'-P energy: -20.237 tors. eta vs tors. theta energy: -44.089 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: 8 ===================================== Write number: 457 Temperature: 1.050000 Total energy: -426.674853 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -426.674853 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -427.038422 (E_RNA) where: Base-Base interactions energy: -282.381 where: short stacking energy: -130.123 Base-Backbone interact. energy: -0.007 local terms energy: -144.650308 where: bonds (distance) C4'-P energy: -31.031 bonds (distance) P-C4' energy: -28.928 flat angles C4'-P-C4' energy: -25.951 flat angles P-C4'-P energy: -21.287 tors. eta vs tors. theta energy: -37.454 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: 5, replica: 7 ===================================== Write number: 457 Temperature: 1.100000 Total energy: -439.395259 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -439.395259 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -439.566004 (E_RNA) where: Base-Base interactions energy: -300.415 where: short stacking energy: -130.475 Base-Backbone interact. energy: -0.679 local terms energy: -138.471366 where: bonds (distance) C4'-P energy: -23.754 bonds (distance) P-C4' energy: -22.796 flat angles C4'-P-C4' energy: -30.856 flat angles P-C4'-P energy: -23.683 tors. eta vs tors. theta energy: -37.383 Dist. restrs. and SS energy: 0.171 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 457 Temperature: 1.150000 Total energy: -427.203011 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -427.203011 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -427.397902 (E_RNA) where: Base-Base interactions energy: -297.090 where: short stacking energy: -134.838 Base-Backbone interact. energy: -0.534 local terms energy: -129.773969 where: bonds (distance) C4'-P energy: -20.808 bonds (distance) P-C4' energy: -24.492 flat angles C4'-P-C4' energy: -29.319 flat angles P-C4'-P energy: -18.671 tors. eta vs tors. theta energy: -36.483 Dist. restrs. and SS energy: 0.195 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 457 Temperature: 1.200000 Total energy: -401.245786 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -401.245786 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -401.490492 (E_RNA) where: Base-Base interactions energy: -285.530 where: short stacking energy: -135.343 Base-Backbone interact. energy: 1.013 local terms energy: -116.973542 where: bonds (distance) C4'-P energy: -10.911 bonds (distance) P-C4' energy: -28.619 flat angles C4'-P-C4' energy: -24.830 flat angles P-C4'-P energy: -15.377 tors. eta vs tors. theta energy: -37.237 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: 10 ===================================== Write number: 457 Temperature: 1.250000 Total energy: -398.863543 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -398.863543 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -399.806403 (E_RNA) where: Base-Base interactions energy: -271.759 where: short stacking energy: -118.515 Base-Backbone interact. energy: -0.189 local terms energy: -127.858151 where: bonds (distance) C4'-P energy: -20.424 bonds (distance) P-C4' energy: -23.343 flat angles C4'-P-C4' energy: -32.729 flat angles P-C4'-P energy: -18.024 tors. eta vs tors. theta energy: -33.339 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: 9, replica: 4 ===================================== Write number: 457 Temperature: 1.300000 Total energy: -361.178922 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -361.178922 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -362.248830 (E_RNA) where: Base-Base interactions energy: -238.664 where: short stacking energy: -104.687 Base-Backbone interact. energy: -0.557 local terms energy: -123.028249 where: bonds (distance) C4'-P energy: -26.564 bonds (distance) P-C4' energy: -24.011 flat angles C4'-P-C4' energy: -22.973 flat angles P-C4'-P energy: -17.488 tors. eta vs tors. theta energy: -31.992 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: 10, replica: 3 ===================================== Write number: 457 Temperature: 1.350000 Total energy: -391.230649 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -391.230649 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -393.337643 (E_RNA) where: Base-Base interactions energy: -272.103 where: short stacking energy: -124.308 Base-Backbone interact. energy: -0.944 local terms energy: -120.290735 where: bonds (distance) C4'-P energy: -24.536 bonds (distance) P-C4' energy: -24.312 flat angles C4'-P-C4' energy: -24.028 flat angles P-C4'-P energy: -14.728 tors. eta vs tors. theta energy: -32.687 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: 1, replica: 6 ===================================== Write number: 458 Temperature: 0.900000 Total energy: -467.175824 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -467.175824 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -467.625446 (E_RNA) where: Base-Base interactions energy: -314.087 where: short stacking energy: -145.971 Base-Backbone interact. energy: -0.489 local terms energy: -153.048962 where: bonds (distance) C4'-P energy: -23.549 bonds (distance) P-C4' energy: -33.082 flat angles C4'-P-C4' energy: -32.441 flat angles P-C4'-P energy: -18.775 tors. eta vs tors. theta energy: -45.202 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: 2, replica: 9 ===================================== Write number: 458 Temperature: 0.950000 Total energy: -456.273316 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -456.273316 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -456.331681 (E_RNA) where: Base-Base interactions energy: -296.149 where: short stacking energy: -141.617 Base-Backbone interact. energy: -0.014 local terms energy: -160.169173 where: bonds (distance) C4'-P energy: -27.596 bonds (distance) P-C4' energy: -28.300 flat angles C4'-P-C4' energy: -34.475 flat angles P-C4'-P energy: -25.272 tors. eta vs tors. theta energy: -44.526 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: 1 ===================================== Write number: 458 Temperature: 1.000000 Total energy: -453.167697 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -453.167697 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -455.282750 (E_RNA) where: Base-Base interactions energy: -317.480 where: short stacking energy: -147.940 Base-Backbone interact. energy: -0.348 local terms energy: -137.454950 where: bonds (distance) C4'-P energy: -17.542 bonds (distance) P-C4' energy: -29.323 flat angles C4'-P-C4' energy: -32.464 flat angles P-C4'-P energy: -14.907 tors. eta vs tors. theta energy: -43.220 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: 4, replica: 8 ===================================== Write number: 458 Temperature: 1.050000 Total energy: -447.289102 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -447.289102 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -447.835459 (E_RNA) where: Base-Base interactions energy: -293.677 where: short stacking energy: -147.678 Base-Backbone interact. energy: -0.400 local terms energy: -153.758951 where: bonds (distance) C4'-P energy: -25.512 bonds (distance) P-C4' energy: -30.217 flat angles C4'-P-C4' energy: -33.524 flat angles P-C4'-P energy: -20.862 tors. eta vs tors. theta energy: -43.643 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: 5, replica: 7 ===================================== Write number: 458 Temperature: 1.100000 Total energy: -426.682708 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -426.682708 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -427.023871 (E_RNA) where: Base-Base interactions energy: -293.049 where: short stacking energy: -138.828 Base-Backbone interact. energy: -0.417 local terms energy: -133.558267 where: bonds (distance) C4'-P energy: -24.706 bonds (distance) P-C4' energy: -24.994 flat angles C4'-P-C4' energy: -27.266 flat angles P-C4'-P energy: -13.952 tors. eta vs tors. theta energy: -42.641 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: 2 ===================================== Write number: 458 Temperature: 1.150000 Total energy: -408.573893 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -408.573893 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -408.681244 (E_RNA) where: Base-Base interactions energy: -282.151 where: short stacking energy: -122.334 Base-Backbone interact. energy: -0.350 local terms energy: -126.181185 where: bonds (distance) C4'-P energy: -25.612 bonds (distance) P-C4' energy: -25.007 flat angles C4'-P-C4' energy: -29.772 flat angles P-C4'-P energy: -16.705 tors. eta vs tors. theta energy: -29.085 Dist. restrs. and SS energy: 0.107 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 458 Temperature: 1.200000 Total energy: -393.346529 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -393.346529 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -393.455994 (E_RNA) where: Base-Base interactions energy: -274.780 where: short stacking energy: -114.820 Base-Backbone interact. energy: -0.315 local terms energy: -118.360769 where: bonds (distance) C4'-P energy: -22.855 bonds (distance) P-C4' energy: -20.400 flat angles C4'-P-C4' energy: -25.736 flat angles P-C4'-P energy: -15.018 tors. eta vs tors. theta energy: -34.351 Dist. restrs. and SS energy: 0.109 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 458 Temperature: 1.250000 Total energy: -360.162199 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -360.162199 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -360.246398 (E_RNA) where: Base-Base interactions energy: -229.580 where: short stacking energy: -104.286 Base-Backbone interact. energy: -0.406 local terms energy: -130.260377 where: bonds (distance) C4'-P energy: -23.922 bonds (distance) P-C4' energy: -32.216 flat angles C4'-P-C4' energy: -26.212 flat angles P-C4'-P energy: -17.059 tors. eta vs tors. theta energy: -30.851 Dist. restrs. and SS energy: 0.084 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 458 Temperature: 1.300000 Total energy: -379.901739 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -379.901739 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -380.330676 (E_RNA) where: Base-Base interactions energy: -264.049 where: short stacking energy: -113.645 Base-Backbone interact. energy: -0.727 local terms energy: -115.553751 where: bonds (distance) C4'-P energy: -17.784 bonds (distance) P-C4' energy: -25.081 flat angles C4'-P-C4' energy: -20.638 flat angles P-C4'-P energy: -10.028 tors. eta vs tors. theta energy: -42.022 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: 10, replica: 4 ===================================== Write number: 458 Temperature: 1.350000 Total energy: -341.773735 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -341.773735 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -342.027875 (E_RNA) where: Base-Base interactions energy: -217.105 where: short stacking energy: -106.779 Base-Backbone interact. energy: -0.153 local terms energy: -124.769948 where: bonds (distance) C4'-P energy: -27.201 bonds (distance) P-C4' energy: -30.199 flat angles C4'-P-C4' energy: -27.804 flat angles P-C4'-P energy: -16.420 tors. eta vs tors. theta energy: -23.146 Dist. restrs. and SS energy: 0.254 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 459 Temperature: 0.900000 Total energy: -468.377378 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -468.377378 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -468.392304 (E_RNA) where: Base-Base interactions energy: -314.067 where: short stacking energy: -153.660 Base-Backbone interact. energy: -0.538 local terms energy: -153.786589 where: bonds (distance) C4'-P energy: -27.621 bonds (distance) P-C4' energy: -28.864 flat angles C4'-P-C4' energy: -30.789 flat angles P-C4'-P energy: -22.177 tors. eta vs tors. theta energy: -44.336 Dist. restrs. and SS energy: 0.015 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 459 Temperature: 0.950000 Total energy: -453.763057 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -453.763057 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -456.287128 (E_RNA) where: Base-Base interactions energy: -308.131 where: short stacking energy: -151.318 Base-Backbone interact. energy: -0.012 local terms energy: -148.144230 where: bonds (distance) C4'-P energy: -30.015 bonds (distance) P-C4' energy: -23.185 flat angles C4'-P-C4' energy: -31.247 flat angles P-C4'-P energy: -19.313 tors. eta vs tors. theta energy: -44.384 Dist. restrs. and SS energy: 2.524 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 459 Temperature: 1.000000 Total energy: -438.163592 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -438.163592 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -438.216016 (E_RNA) where: Base-Base interactions energy: -293.113 where: short stacking energy: -137.756 Base-Backbone interact. energy: -0.794 local terms energy: -144.309267 where: bonds (distance) C4'-P energy: -25.106 bonds (distance) P-C4' energy: -31.021 flat angles C4'-P-C4' energy: -27.836 flat angles P-C4'-P energy: -17.140 tors. eta vs tors. theta energy: -43.207 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: 8 ===================================== Write number: 459 Temperature: 1.050000 Total energy: -437.353203 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -437.353203 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -437.445345 (E_RNA) where: Base-Base interactions energy: -297.231 where: short stacking energy: -141.709 Base-Backbone interact. energy: -0.179 local terms energy: -140.035879 where: bonds (distance) C4'-P energy: -25.857 bonds (distance) P-C4' energy: -24.778 flat angles C4'-P-C4' energy: -27.607 flat angles P-C4'-P energy: -19.667 tors. eta vs tors. theta energy: -42.126 Dist. restrs. and SS energy: 0.092 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 459 Temperature: 1.100000 Total energy: -416.205747 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -416.205747 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -416.310902 (E_RNA) where: Base-Base interactions energy: -270.411 where: short stacking energy: -129.101 Base-Backbone interact. energy: -0.887 local terms energy: -145.012892 where: bonds (distance) C4'-P energy: -26.723 bonds (distance) P-C4' energy: -31.546 flat angles C4'-P-C4' energy: -30.421 flat angles P-C4'-P energy: -16.796 tors. eta vs tors. theta energy: -39.527 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: 5 ===================================== Write number: 459 Temperature: 1.150000 Total energy: -418.645420 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -418.645420 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -419.539785 (E_RNA) where: Base-Base interactions energy: -283.186 where: short stacking energy: -128.074 Base-Backbone interact. energy: -0.377 local terms energy: -135.976397 where: bonds (distance) C4'-P energy: -21.411 bonds (distance) P-C4' energy: -28.527 flat angles C4'-P-C4' energy: -29.659 flat angles P-C4'-P energy: -17.864 tors. eta vs tors. theta energy: -38.516 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: 2 ===================================== Write number: 459 Temperature: 1.200000 Total energy: -432.765374 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -432.765374 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -432.926268 (E_RNA) where: Base-Base interactions energy: -300.764 where: short stacking energy: -126.486 Base-Backbone interact. energy: -0.571 local terms energy: -131.591664 where: bonds (distance) C4'-P energy: -24.868 bonds (distance) P-C4' energy: -19.296 flat angles C4'-P-C4' energy: -28.767 flat angles P-C4'-P energy: -23.265 tors. eta vs tors. theta energy: -35.397 Dist. restrs. and SS energy: 0.161 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 459 Temperature: 1.250000 Total energy: -370.782293 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -370.782293 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -372.044621 (E_RNA) where: Base-Base interactions energy: -246.261 where: short stacking energy: -116.415 Base-Backbone interact. energy: -0.638 local terms energy: -125.145762 where: bonds (distance) C4'-P energy: -21.903 bonds (distance) P-C4' energy: -20.429 flat angles C4'-P-C4' energy: -28.973 flat angles P-C4'-P energy: -19.187 tors. eta vs tors. theta energy: -34.654 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: 9, replica: 10 ===================================== Write number: 459 Temperature: 1.300000 Total energy: -349.802288 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -349.802288 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -349.923309 (E_RNA) where: Base-Base interactions energy: -239.405 where: short stacking energy: -103.727 Base-Backbone interact. energy: 0.077 local terms energy: -110.595776 where: bonds (distance) C4'-P energy: -18.482 bonds (distance) P-C4' energy: -18.260 flat angles C4'-P-C4' energy: -24.985 flat angles P-C4'-P energy: -21.578 tors. eta vs tors. theta energy: -27.291 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: 4 ===================================== Write number: 459 Temperature: 1.350000 Total energy: -373.369836 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -373.369836 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -373.794029 (E_RNA) where: Base-Base interactions energy: -231.855 where: short stacking energy: -106.862 Base-Backbone interact. energy: 0.073 local terms energy: -142.012297 where: bonds (distance) C4'-P energy: -27.909 bonds (distance) P-C4' energy: -28.255 flat angles C4'-P-C4' energy: -30.319 flat angles P-C4'-P energy: -20.743 tors. eta vs tors. theta energy: -34.786 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: 1 ===================================== Write number: 460 Temperature: 0.900000 Total energy: -458.165670 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -458.165670 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -458.252088 (E_RNA) where: Base-Base interactions energy: -315.162 where: short stacking energy: -144.740 Base-Backbone interact. energy: -1.385 local terms energy: -141.705501 where: bonds (distance) C4'-P energy: -27.697 bonds (distance) P-C4' energy: -21.572 flat angles C4'-P-C4' energy: -29.735 flat angles P-C4'-P energy: -19.719 tors. eta vs tors. theta energy: -42.982 Dist. restrs. and SS energy: 0.086 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 460 Temperature: 0.950000 Total energy: -457.161113 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -457.161113 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -458.184048 (E_RNA) where: Base-Base interactions energy: -304.795 where: short stacking energy: -141.478 Base-Backbone interact. energy: -0.049 local terms energy: -153.339870 where: bonds (distance) C4'-P energy: -27.238 bonds (distance) P-C4' energy: -26.647 flat angles C4'-P-C4' energy: -30.773 flat angles P-C4'-P energy: -23.796 tors. eta vs tors. theta energy: -44.885 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: 3, replica: 9 ===================================== Write number: 460 Temperature: 1.000000 Total energy: -434.091936 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -434.091936 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -434.348170 (E_RNA) where: Base-Base interactions energy: -287.787 where: short stacking energy: -136.770 Base-Backbone interact. energy: 0.075 local terms energy: -146.636755 where: bonds (distance) C4'-P energy: -27.034 bonds (distance) P-C4' energy: -27.379 flat angles C4'-P-C4' energy: -29.601 flat angles P-C4'-P energy: -21.575 tors. eta vs tors. theta energy: -41.049 Dist. restrs. and SS energy: 0.256 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 460 Temperature: 1.050000 Total energy: -442.709782 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -442.709782 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -444.804438 (E_RNA) where: Base-Base interactions energy: -301.959 where: short stacking energy: -135.964 Base-Backbone interact. energy: -0.021 local terms energy: -142.824830 where: bonds (distance) C4'-P energy: -21.782 bonds (distance) P-C4' energy: -29.553 flat angles C4'-P-C4' energy: -30.474 flat angles P-C4'-P energy: -20.099 tors. eta vs tors. theta energy: -40.917 Dist. restrs. and SS energy: 2.095 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 460 Temperature: 1.100000 Total energy: -434.964068 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -434.964068 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -434.996407 (E_RNA) where: Base-Base interactions energy: -295.792 where: short stacking energy: -129.951 Base-Backbone interact. energy: -0.698 local terms energy: -138.506780 where: bonds (distance) C4'-P energy: -25.295 bonds (distance) P-C4' energy: -20.970 flat angles C4'-P-C4' energy: -31.814 flat angles P-C4'-P energy: -16.709 tors. eta vs tors. theta energy: -43.720 Dist. restrs. and SS energy: 0.032 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 460 Temperature: 1.150000 Total energy: -401.930071 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -401.930071 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -402.226378 (E_RNA) where: Base-Base interactions energy: -278.802 where: short stacking energy: -126.605 Base-Backbone interact. energy: -0.012 local terms energy: -123.413169 where: bonds (distance) C4'-P energy: -22.862 bonds (distance) P-C4' energy: -17.825 flat angles C4'-P-C4' energy: -25.893 flat angles P-C4'-P energy: -17.944 tors. eta vs tors. theta energy: -38.890 Dist. restrs. and SS energy: 0.296 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 460 Temperature: 1.200000 Total energy: -396.423185 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -396.423185 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -396.717683 (E_RNA) where: Base-Base interactions energy: -280.736 where: short stacking energy: -121.072 Base-Backbone interact. energy: 0.856 local terms energy: -116.837845 where: bonds (distance) C4'-P energy: -21.160 bonds (distance) P-C4' energy: -19.879 flat angles C4'-P-C4' energy: -26.972 flat angles P-C4'-P energy: -13.924 tors. eta vs tors. theta energy: -34.903 Dist. restrs. and SS energy: 0.294 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 460 Temperature: 1.250000 Total energy: -390.828759 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -390.828759 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -391.099490 (E_RNA) where: Base-Base interactions energy: -270.927 where: short stacking energy: -126.880 Base-Backbone interact. energy: -0.060 local terms energy: -120.112709 where: bonds (distance) C4'-P energy: -17.917 bonds (distance) P-C4' energy: -19.424 flat angles C4'-P-C4' energy: -24.085 flat angles P-C4'-P energy: -18.165 tors. eta vs tors. theta energy: -40.522 Dist. restrs. and SS energy: 0.271 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 460 Temperature: 1.300000 Total energy: -398.655136 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -398.655136 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -398.756641 (E_RNA) where: Base-Base interactions energy: -277.317 where: short stacking energy: -137.556 Base-Backbone interact. energy: -0.252 local terms energy: -121.187611 where: bonds (distance) C4'-P energy: -21.145 bonds (distance) P-C4' energy: -11.648 flat angles C4'-P-C4' energy: -24.083 flat angles P-C4'-P energy: -21.612 tors. eta vs tors. theta energy: -42.700 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: 10 ===================================== Write number: 460 Temperature: 1.350000 Total energy: -332.941513 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -332.941513 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -334.630037 (E_RNA) where: Base-Base interactions energy: -221.697 where: short stacking energy: -97.026 Base-Backbone interact. energy: -0.104 local terms energy: -112.829118 where: bonds (distance) C4'-P energy: -21.012 bonds (distance) P-C4' energy: -23.614 flat angles C4'-P-C4' energy: -21.379 flat angles P-C4'-P energy: -18.566 tors. eta vs tors. theta energy: -28.259 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: 1, replica: 1 ===================================== Write number: 461 Temperature: 0.900000 Total energy: -464.587871 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -464.587871 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -464.681821 (E_RNA) where: Base-Base interactions energy: -306.855 where: short stacking energy: -147.538 Base-Backbone interact. energy: -0.820 local terms energy: -157.006653 where: bonds (distance) C4'-P energy: -30.770 bonds (distance) P-C4' energy: -26.074 flat angles C4'-P-C4' energy: -31.258 flat angles P-C4'-P energy: -23.860 tors. eta vs tors. theta energy: -45.044 Dist. restrs. and SS energy: 0.094 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 461 Temperature: 0.950000 Total energy: -452.834445 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -452.834445 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -453.038119 (E_RNA) where: Base-Base interactions energy: -300.346 where: short stacking energy: -141.034 Base-Backbone interact. energy: -0.333 local terms energy: -152.358434 where: bonds (distance) C4'-P energy: -28.974 bonds (distance) P-C4' energy: -30.970 flat angles C4'-P-C4' energy: -31.225 flat angles P-C4'-P energy: -19.144 tors. eta vs tors. theta energy: -42.046 Dist. restrs. and SS energy: 0.204 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 461 Temperature: 1.000000 Total energy: -464.218661 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -464.218661 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -465.200852 (E_RNA) where: Base-Base interactions energy: -319.467 where: short stacking energy: -145.097 Base-Backbone interact. energy: -0.013 local terms energy: -145.720712 where: bonds (distance) C4'-P energy: -26.663 bonds (distance) P-C4' energy: -26.492 flat angles C4'-P-C4' energy: -28.455 flat angles P-C4'-P energy: -21.323 tors. eta vs tors. theta energy: -42.788 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: 4, replica: 5 ===================================== Write number: 461 Temperature: 1.050000 Total energy: -435.082683 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -435.082683 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -436.797896 (E_RNA) where: Base-Base interactions energy: -298.281 where: short stacking energy: -126.728 Base-Backbone interact. energy: -0.338 local terms energy: -138.178419 where: bonds (distance) C4'-P energy: -23.978 bonds (distance) P-C4' energy: -26.852 flat angles C4'-P-C4' energy: -29.928 flat angles P-C4'-P energy: -22.310 tors. eta vs tors. theta energy: -35.110 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: 461 Temperature: 1.100000 Total energy: -440.096267 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -440.096267 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -442.679764 (E_RNA) where: Base-Base interactions energy: -293.704 where: short stacking energy: -139.855 Base-Backbone interact. energy: -0.017 local terms energy: -148.958528 where: bonds (distance) C4'-P energy: -30.192 bonds (distance) P-C4' energy: -26.750 flat angles C4'-P-C4' energy: -29.084 flat angles P-C4'-P energy: -19.181 tors. eta vs tors. theta energy: -43.753 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: 6, replica: 7 ===================================== Write number: 461 Temperature: 1.150000 Total energy: -423.395797 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -423.395797 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -424.210113 (E_RNA) where: Base-Base interactions energy: -292.899 where: short stacking energy: -134.308 Base-Backbone interact. energy: -0.068 local terms energy: -131.243081 where: bonds (distance) C4'-P energy: -20.777 bonds (distance) P-C4' energy: -29.517 flat angles C4'-P-C4' energy: -26.255 flat angles P-C4'-P energy: -17.829 tors. eta vs tors. theta energy: -36.865 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: 7, replica: 3 ===================================== Write number: 461 Temperature: 1.200000 Total energy: -383.580051 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -383.580051 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -384.508850 (E_RNA) where: Base-Base interactions energy: -258.365 where: short stacking energy: -118.012 Base-Backbone interact. energy: -0.265 local terms energy: -125.878494 where: bonds (distance) C4'-P energy: -22.411 bonds (distance) P-C4' energy: -23.423 flat angles C4'-P-C4' energy: -27.907 flat angles P-C4'-P energy: -20.604 tors. eta vs tors. theta energy: -31.533 Dist. restrs. and SS energy: 0.929 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 461 Temperature: 1.250000 Total energy: -404.830611 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -404.830611 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -405.336011 (E_RNA) where: Base-Base interactions energy: -273.436 where: short stacking energy: -124.493 Base-Backbone interact. energy: -0.167 local terms energy: -131.733233 where: bonds (distance) C4'-P energy: -21.662 bonds (distance) P-C4' energy: -26.960 flat angles C4'-P-C4' energy: -25.633 flat angles P-C4'-P energy: -19.011 tors. eta vs tors. theta energy: -38.467 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: 9, replica: 4 ===================================== Write number: 461 Temperature: 1.300000 Total energy: -348.193623 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -348.193623 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -348.588254 (E_RNA) where: Base-Base interactions energy: -233.803 where: short stacking energy: -111.138 Base-Backbone interact. energy: -0.232 local terms energy: -114.553826 where: bonds (distance) C4'-P energy: -22.727 bonds (distance) P-C4' energy: -21.249 flat angles C4'-P-C4' energy: -26.185 flat angles P-C4'-P energy: -12.397 tors. eta vs tors. theta energy: -31.995 Dist. restrs. and SS energy: 0.395 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 461 Temperature: 1.350000 Total energy: -330.718586 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -330.718586 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -331.418786 (E_RNA) where: Base-Base interactions energy: -219.360 where: short stacking energy: -95.896 Base-Backbone interact. energy: 1.751 local terms energy: -113.809482 where: bonds (distance) C4'-P energy: -14.629 bonds (distance) P-C4' energy: -24.347 flat angles C4'-P-C4' energy: -29.113 flat angles P-C4'-P energy: -20.722 tors. eta vs tors. theta energy: -24.998 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: 1, replica: 1 ===================================== Write number: 462 Temperature: 0.900000 Total energy: -469.139953 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -469.139953 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -469.338721 (E_RNA) where: Base-Base interactions energy: -317.927 where: short stacking energy: -148.092 Base-Backbone interact. energy: -0.017 local terms energy: -151.394003 where: bonds (distance) C4'-P energy: -27.794 bonds (distance) P-C4' energy: -29.821 flat angles C4'-P-C4' energy: -29.325 flat angles P-C4'-P energy: -20.826 tors. eta vs tors. theta energy: -43.628 Dist. restrs. and SS energy: 0.199 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 462 Temperature: 0.950000 Total energy: -464.405310 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -464.405310 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -464.562755 (E_RNA) where: Base-Base interactions energy: -312.513 where: short stacking energy: -154.362 Base-Backbone interact. energy: -0.005 local terms energy: -152.045114 where: bonds (distance) C4'-P energy: -22.817 bonds (distance) P-C4' energy: -28.046 flat angles C4'-P-C4' energy: -31.724 flat angles P-C4'-P energy: -23.977 tors. eta vs tors. theta energy: -45.482 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: 462 Temperature: 1.000000 Total energy: -457.834893 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -457.834893 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -458.591800 (E_RNA) where: Base-Base interactions energy: -305.750 where: short stacking energy: -147.552 Base-Backbone interact. energy: -0.059 local terms energy: -152.782055 where: bonds (distance) C4'-P energy: -25.296 bonds (distance) P-C4' energy: -29.710 flat angles C4'-P-C4' energy: -30.802 flat angles P-C4'-P energy: -19.523 tors. eta vs tors. theta energy: -47.452 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: 4, replica: 5 ===================================== Write number: 462 Temperature: 1.050000 Total energy: -420.600782 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -420.600782 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -423.177762 (E_RNA) where: Base-Base interactions energy: -292.863 where: short stacking energy: -134.559 Base-Backbone interact. energy: 0.421 local terms energy: -130.735953 where: bonds (distance) C4'-P energy: -23.291 bonds (distance) P-C4' energy: -28.574 flat angles C4'-P-C4' energy: -22.526 flat angles P-C4'-P energy: -14.755 tors. eta vs tors. theta energy: -41.589 Dist. restrs. and SS energy: 2.577 (S_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: 462 Temperature: 1.100000 Total energy: -438.309120 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -438.309120 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -438.401034 (E_RNA) where: Base-Base interactions energy: -291.927 where: short stacking energy: -142.607 Base-Backbone interact. energy: -0.321 local terms energy: -146.152541 where: bonds (distance) C4'-P energy: -26.920 bonds (distance) P-C4' energy: -23.080 flat angles C4'-P-C4' energy: -31.168 flat angles P-C4'-P energy: -17.212 tors. eta vs tors. theta energy: -47.772 Dist. restrs. and SS energy: 0.092 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 462 Temperature: 1.150000 Total energy: -420.274329 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -420.274329 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -420.951901 (E_RNA) where: Base-Base interactions energy: -292.205 where: short stacking energy: -134.168 Base-Backbone interact. energy: -0.045 local terms energy: -128.701215 where: bonds (distance) C4'-P energy: -22.246 bonds (distance) P-C4' energy: -26.538 flat angles C4'-P-C4' energy: -21.076 flat angles P-C4'-P energy: -17.199 tors. eta vs tors. theta energy: -41.642 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: 7, replica: 2 ===================================== Write number: 462 Temperature: 1.200000 Total energy: -417.592030 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -417.592030 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -418.169635 (E_RNA) where: Base-Base interactions energy: -293.177 where: short stacking energy: -127.277 Base-Backbone interact. energy: -0.161 local terms energy: -124.832323 where: bonds (distance) C4'-P energy: -17.901 bonds (distance) P-C4' energy: -29.297 flat angles C4'-P-C4' energy: -24.681 flat angles P-C4'-P energy: -15.379 tors. eta vs tors. theta energy: -37.574 Dist. restrs. and SS energy: 0.578 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 462 Temperature: 1.250000 Total energy: -367.874340 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -367.874340 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -368.248988 (E_RNA) where: Base-Base interactions energy: -253.378 where: short stacking energy: -100.539 Base-Backbone interact. energy: -0.234 local terms energy: -114.637447 where: bonds (distance) C4'-P energy: -24.155 bonds (distance) P-C4' energy: -23.296 flat angles C4'-P-C4' energy: -20.744 flat angles P-C4'-P energy: -19.472 tors. eta vs tors. theta energy: -26.970 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: 9, replica: 4 ===================================== Write number: 462 Temperature: 1.300000 Total energy: -368.688220 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -368.688220 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -368.848138 (E_RNA) where: Base-Base interactions energy: -246.592 where: short stacking energy: -123.502 Base-Backbone interact. energy: -0.360 local terms energy: -121.895867 where: bonds (distance) C4'-P energy: -25.635 bonds (distance) P-C4' energy: -23.039 flat angles C4'-P-C4' energy: -24.168 flat angles P-C4'-P energy: -16.494 tors. eta vs tors. theta energy: -32.560 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: 462 Temperature: 1.350000 Total energy: -350.851490 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -350.851490 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -351.504543 (E_RNA) where: Base-Base interactions energy: -226.391 where: short stacking energy: -107.361 Base-Backbone interact. energy: -1.249 local terms energy: -123.865142 where: bonds (distance) C4'-P energy: -24.697 bonds (distance) P-C4' energy: -24.881 flat angles C4'-P-C4' energy: -31.556 flat angles P-C4'-P energy: -16.450 tors. eta vs tors. theta energy: -26.280 Dist. restrs. and SS energy: 0.653 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 463 Temperature: 0.900000 Total energy: -468.538279 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -468.538279 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -468.707774 (E_RNA) where: Base-Base interactions energy: -313.385 where: short stacking energy: -152.146 Base-Backbone interact. energy: -0.006 local terms energy: -155.316773 where: bonds (distance) C4'-P energy: -28.645 bonds (distance) P-C4' energy: -29.914 flat angles C4'-P-C4' energy: -30.728 flat angles P-C4'-P energy: -19.620 tors. eta vs tors. theta energy: -46.410 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: 6 ===================================== Write number: 463 Temperature: 0.950000 Total energy: -461.646503 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -461.646503 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -461.769268 (E_RNA) where: Base-Base interactions energy: -306.697 where: short stacking energy: -140.719 Base-Backbone interact. energy: -0.323 local terms energy: -154.748986 where: bonds (distance) C4'-P energy: -25.574 bonds (distance) P-C4' energy: -27.915 flat angles C4'-P-C4' energy: -30.536 flat angles P-C4'-P energy: -24.941 tors. eta vs tors. theta energy: -45.783 Dist. restrs. and SS energy: 0.123 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 463 Temperature: 1.000000 Total energy: -442.368258 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -442.368258 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -444.082791 (E_RNA) where: Base-Base interactions energy: -300.689 where: short stacking energy: -134.684 Base-Backbone interact. energy: -0.734 local terms energy: -142.660133 where: bonds (distance) C4'-P energy: -27.447 bonds (distance) P-C4' energy: -20.890 flat angles C4'-P-C4' energy: -27.701 flat angles P-C4'-P energy: -21.260 tors. eta vs tors. theta energy: -45.363 Dist. restrs. and SS energy: 1.715 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 463 Temperature: 1.050000 Total energy: -433.080767 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -433.080767 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -433.153299 (E_RNA) where: Base-Base interactions energy: -292.455 where: short stacking energy: -142.997 Base-Backbone interact. energy: -1.067 local terms energy: -139.630996 where: bonds (distance) C4'-P energy: -22.088 bonds (distance) P-C4' energy: -28.679 flat angles C4'-P-C4' energy: -25.884 flat angles P-C4'-P energy: -21.416 tors. eta vs tors. theta energy: -41.564 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: 8 ===================================== Write number: 463 Temperature: 1.100000 Total energy: -430.120549 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -430.120549 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -431.259776 (E_RNA) where: Base-Base interactions energy: -301.922 where: short stacking energy: -127.618 Base-Backbone interact. energy: -0.108 local terms energy: -129.229890 where: bonds (distance) C4'-P energy: -18.384 bonds (distance) P-C4' energy: -27.183 flat angles C4'-P-C4' energy: -27.376 flat angles P-C4'-P energy: -12.774 tors. eta vs tors. theta energy: -43.513 Dist. restrs. and SS energy: 1.139 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 463 Temperature: 1.150000 Total energy: -423.438921 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -423.438921 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -425.475741 (E_RNA) where: Base-Base interactions energy: -301.098 where: short stacking energy: -135.033 Base-Backbone interact. energy: -0.021 local terms energy: -124.356874 where: bonds (distance) C4'-P energy: -11.144 bonds (distance) P-C4' energy: -29.695 flat angles C4'-P-C4' energy: -24.022 flat angles P-C4'-P energy: -20.373 tors. eta vs tors. theta energy: -39.122 Dist. restrs. and SS energy: 2.037 (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: 7 ===================================== Write number: 463 Temperature: 1.200000 Total energy: -410.698927 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -410.698927 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -410.851072 (E_RNA) where: Base-Base interactions energy: -290.183 where: short stacking energy: -136.671 Base-Backbone interact. energy: -0.328 local terms energy: -120.340306 where: bonds (distance) C4'-P energy: -17.468 bonds (distance) P-C4' energy: -21.885 flat angles C4'-P-C4' energy: -23.768 flat angles P-C4'-P energy: -18.216 tors. eta vs tors. theta energy: -39.003 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: 463 Temperature: 1.250000 Total energy: -377.082120 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -377.082120 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -380.586534 (E_RNA) where: Base-Base interactions energy: -240.173 where: short stacking energy: -117.494 Base-Backbone interact. energy: -0.318 local terms energy: -140.095874 where: bonds (distance) C4'-P energy: -29.711 bonds (distance) P-C4' energy: -27.607 flat angles C4'-P-C4' energy: -28.181 flat angles P-C4'-P energy: -22.625 tors. eta vs tors. theta energy: -31.971 Dist. restrs. and SS energy: 3.504 (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: 4 ===================================== Write number: 463 Temperature: 1.300000 Total energy: -374.837442 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -374.837442 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -375.034316 (E_RNA) where: Base-Base interactions energy: -263.991 where: short stacking energy: -118.644 Base-Backbone interact. energy: -0.232 local terms energy: -110.810833 where: bonds (distance) C4'-P energy: -15.440 bonds (distance) P-C4' energy: -20.932 flat angles C4'-P-C4' energy: -25.165 flat angles P-C4'-P energy: -14.847 tors. eta vs tors. theta energy: -34.426 Dist. restrs. and SS energy: 0.197 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 463 Temperature: 1.350000 Total energy: -356.207535 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -356.207535 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -356.392060 (E_RNA) where: Base-Base interactions energy: -241.997 where: short stacking energy: -104.662 Base-Backbone interact. energy: -0.780 local terms energy: -113.615320 where: bonds (distance) C4'-P energy: -20.533 bonds (distance) P-C4' energy: -15.082 flat angles C4'-P-C4' energy: -27.329 flat angles P-C4'-P energy: -17.493 tors. eta vs tors. theta energy: -33.179 Dist. restrs. and SS energy: 0.185 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 464 Temperature: 0.900000 Total energy: -472.027902 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -472.027902 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -472.250175 (E_RNA) where: Base-Base interactions energy: -314.743 where: short stacking energy: -155.075 Base-Backbone interact. energy: -0.001 local terms energy: -157.506465 where: bonds (distance) C4'-P energy: -28.672 bonds (distance) P-C4' energy: -32.051 flat angles C4'-P-C4' energy: -30.882 flat angles P-C4'-P energy: -21.876 tors. eta vs tors. theta energy: -44.025 Dist. restrs. and SS energy: 0.222 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 464 Temperature: 0.950000 Total energy: -462.730552 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -462.730552 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -462.905840 (E_RNA) where: Base-Base interactions energy: -305.805 where: short stacking energy: -146.066 Base-Backbone interact. energy: -0.313 local terms energy: -156.788333 where: bonds (distance) C4'-P energy: -29.019 bonds (distance) P-C4' energy: -27.617 flat angles C4'-P-C4' energy: -31.526 flat angles P-C4'-P energy: -25.602 tors. eta vs tors. theta energy: -43.024 Dist. restrs. and SS energy: 0.175 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 464 Temperature: 1.000000 Total energy: -439.203775 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -439.203775 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -439.346161 (E_RNA) where: Base-Base interactions energy: -296.171 where: short stacking energy: -133.027 Base-Backbone interact. energy: -0.427 local terms energy: -142.748515 where: bonds (distance) C4'-P energy: -24.606 bonds (distance) P-C4' energy: -23.074 flat angles C4'-P-C4' energy: -35.421 flat angles P-C4'-P energy: -20.835 tors. eta vs tors. theta energy: -38.813 Dist. restrs. and SS energy: 0.142 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 464 Temperature: 1.050000 Total energy: -441.591576 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -441.591576 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -442.367814 (E_RNA) where: Base-Base interactions energy: -304.085 where: short stacking energy: -144.934 Base-Backbone interact. energy: -0.408 local terms energy: -137.874651 where: bonds (distance) C4'-P energy: -24.519 bonds (distance) P-C4' energy: -20.607 flat angles C4'-P-C4' energy: -29.079 flat angles P-C4'-P energy: -17.165 tors. eta vs tors. theta energy: -46.504 Dist. restrs. and SS energy: 0.776 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 464 Temperature: 1.100000 Total energy: -423.807958 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -423.807958 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -425.539189 (E_RNA) where: Base-Base interactions energy: -285.818 where: short stacking energy: -128.546 Base-Backbone interact. energy: -0.075 local terms energy: -139.645437 where: bonds (distance) C4'-P energy: -28.882 bonds (distance) P-C4' energy: -26.038 flat angles C4'-P-C4' energy: -25.628 flat angles P-C4'-P energy: -16.526 tors. eta vs tors. theta energy: -42.571 Dist. restrs. and SS energy: 1.731 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 464 Temperature: 1.150000 Total energy: -441.603694 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -441.603694 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -442.974330 (E_RNA) where: Base-Base interactions energy: -296.482 where: short stacking energy: -132.795 Base-Backbone interact. energy: -0.043 local terms energy: -146.450078 where: bonds (distance) C4'-P energy: -25.068 bonds (distance) P-C4' energy: -28.637 flat angles C4'-P-C4' energy: -27.268 flat angles P-C4'-P energy: -23.990 tors. eta vs tors. theta energy: -41.487 Dist. restrs. and SS energy: 1.371 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 464 Temperature: 1.200000 Total energy: -392.870566 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -392.870566 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -393.174483 (E_RNA) where: Base-Base interactions energy: -269.913 where: short stacking energy: -119.814 Base-Backbone interact. energy: -0.115 local terms energy: -123.146995 where: bonds (distance) C4'-P energy: -22.864 bonds (distance) P-C4' energy: -26.143 flat angles C4'-P-C4' energy: -30.473 flat angles P-C4'-P energy: -10.542 tors. eta vs tors. theta energy: -33.125 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: 7 ===================================== Write number: 464 Temperature: 1.250000 Total energy: -360.814401 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -360.814401 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -362.451821 (E_RNA) where: Base-Base interactions energy: -242.987 where: short stacking energy: -110.684 Base-Backbone interact. energy: 0.072 local terms energy: -119.536808 where: bonds (distance) C4'-P energy: -25.502 bonds (distance) P-C4' energy: -21.544 flat angles C4'-P-C4' energy: -26.815 flat angles P-C4'-P energy: -17.351 tors. eta vs tors. theta energy: -28.325 Dist. restrs. and SS energy: 1.637 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 464 Temperature: 1.300000 Total energy: -359.862581 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -359.862581 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -360.798664 (E_RNA) where: Base-Base interactions energy: -246.547 where: short stacking energy: -102.106 Base-Backbone interact. energy: -0.970 local terms energy: -113.281286 where: bonds (distance) C4'-P energy: -18.793 bonds (distance) P-C4' energy: -26.342 flat angles C4'-P-C4' energy: -21.149 flat angles P-C4'-P energy: -12.580 tors. eta vs tors. theta energy: -34.417 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: 4 ===================================== Write number: 464 Temperature: 1.350000 Total energy: -371.212130 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -371.212130 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -372.207844 (E_RNA) where: Base-Base interactions energy: -257.767 where: short stacking energy: -116.414 Base-Backbone interact. energy: 0.835 local terms energy: -115.275504 where: bonds (distance) C4'-P energy: -16.040 bonds (distance) P-C4' energy: -14.986 flat angles C4'-P-C4' energy: -29.406 flat angles P-C4'-P energy: -19.987 tors. eta vs tors. theta energy: -34.857 Dist. restrs. and SS energy: 0.996 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 465 Temperature: 0.900000 Total energy: -471.441446 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -471.441446 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -471.608150 (E_RNA) where: Base-Base interactions energy: -318.492 where: short stacking energy: -159.917 Base-Backbone interact. energy: 1.810 local terms energy: -154.926692 where: bonds (distance) C4'-P energy: -24.876 bonds (distance) P-C4' energy: -29.489 flat angles C4'-P-C4' energy: -32.521 flat angles P-C4'-P energy: -22.101 tors. eta vs tors. theta energy: -45.939 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: 6 ===================================== Write number: 465 Temperature: 0.950000 Total energy: -462.714282 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -462.714282 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -463.097565 (E_RNA) where: Base-Base interactions energy: -305.938 where: short stacking energy: -141.102 Base-Backbone interact. energy: -0.698 local terms energy: -156.461892 where: bonds (distance) C4'-P energy: -29.130 bonds (distance) P-C4' energy: -28.473 flat angles C4'-P-C4' energy: -32.829 flat angles P-C4'-P energy: -22.034 tors. eta vs tors. theta energy: -43.995 Dist. restrs. and SS energy: 0.383 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 465 Temperature: 1.000000 Total energy: -457.143015 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -457.143015 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -457.589253 (E_RNA) where: Base-Base interactions energy: -314.801 where: short stacking energy: -142.354 Base-Backbone interact. energy: -0.581 local terms energy: -142.207215 where: bonds (distance) C4'-P energy: -24.072 bonds (distance) P-C4' energy: -24.859 flat angles C4'-P-C4' energy: -29.695 flat angles P-C4'-P energy: -21.678 tors. eta vs tors. theta energy: -41.902 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: 9 ===================================== Write number: 465 Temperature: 1.050000 Total energy: -439.316043 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -439.316043 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -440.385683 (E_RNA) where: Base-Base interactions energy: -299.761 where: short stacking energy: -131.839 Base-Backbone interact. energy: -0.518 local terms energy: -140.106429 where: bonds (distance) C4'-P energy: -22.272 bonds (distance) P-C4' energy: -31.971 flat angles C4'-P-C4' energy: -29.144 flat angles P-C4'-P energy: -15.684 tors. eta vs tors. theta energy: -41.036 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: 5, replica: 8 ===================================== Write number: 465 Temperature: 1.100000 Total energy: -433.219642 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -433.219642 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -436.230856 (E_RNA) where: Base-Base interactions energy: -300.915 where: short stacking energy: -145.266 Base-Backbone interact. energy: -0.007 local terms energy: -135.308445 where: bonds (distance) C4'-P energy: -23.681 bonds (distance) P-C4' energy: -28.987 flat angles C4'-P-C4' energy: -24.372 flat angles P-C4'-P energy: -18.200 tors. eta vs tors. theta energy: -40.069 Dist. restrs. and SS energy: 3.011 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 465 Temperature: 1.150000 Total energy: -426.653725 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -426.653725 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -428.913956 (E_RNA) where: Base-Base interactions energy: -295.898 where: short stacking energy: -132.396 Base-Backbone interact. energy: -0.004 local terms energy: -133.011818 where: bonds (distance) C4'-P energy: -23.021 bonds (distance) P-C4' energy: -19.747 flat angles C4'-P-C4' energy: -30.008 flat angles P-C4'-P energy: -16.217 tors. eta vs tors. theta energy: -44.020 Dist. restrs. and SS energy: 2.260 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 465 Temperature: 1.200000 Total energy: -398.361226 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -398.361226 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -398.877469 (E_RNA) where: Base-Base interactions energy: -271.050 where: short stacking energy: -122.092 Base-Backbone interact. energy: -0.194 local terms energy: -127.633839 where: bonds (distance) C4'-P energy: -26.053 bonds (distance) P-C4' energy: -26.061 flat angles C4'-P-C4' energy: -25.016 flat angles P-C4'-P energy: -15.498 tors. eta vs tors. theta energy: -35.006 Dist. restrs. and SS energy: 0.516 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 465 Temperature: 1.250000 Total energy: -369.885249 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -369.885249 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -370.005455 (E_RNA) where: Base-Base interactions energy: -248.289 where: short stacking energy: -114.049 Base-Backbone interact. energy: -0.074 local terms energy: -121.642562 where: bonds (distance) C4'-P energy: -19.986 bonds (distance) P-C4' energy: -31.248 flat angles C4'-P-C4' energy: -20.855 flat angles P-C4'-P energy: -18.139 tors. eta vs tors. theta energy: -31.415 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: 7 ===================================== Write number: 465 Temperature: 1.300000 Total energy: -360.072911 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -360.072911 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -360.241186 (E_RNA) where: Base-Base interactions energy: -241.876 where: short stacking energy: -119.766 Base-Backbone interact. energy: 0.964 local terms energy: -119.329167 where: bonds (distance) C4'-P energy: -21.858 bonds (distance) P-C4' energy: -17.742 flat angles C4'-P-C4' energy: -29.910 flat angles P-C4'-P energy: -19.002 tors. eta vs tors. theta energy: -30.818 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: 4 ===================================== Write number: 465 Temperature: 1.350000 Total energy: -347.236741 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -347.236741 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -351.033561 (E_RNA) where: Base-Base interactions energy: -238.182 where: short stacking energy: -120.060 Base-Backbone interact. energy: 0.632 local terms energy: -113.483504 where: bonds (distance) C4'-P energy: -18.351 bonds (distance) P-C4' energy: -21.132 flat angles C4'-P-C4' energy: -24.666 flat angles P-C4'-P energy: -12.813 tors. eta vs tors. theta energy: -36.521 Dist. restrs. and SS energy: 3.797 (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: 1 ===================================== Write number: 466 Temperature: 0.900000 Total energy: -459.695377 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -459.695377 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -460.099643 (E_RNA) where: Base-Base interactions energy: -311.673 where: short stacking energy: -148.729 Base-Backbone interact. energy: -0.607 local terms energy: -147.819666 where: bonds (distance) C4'-P energy: -27.530 bonds (distance) P-C4' energy: -26.307 flat angles C4'-P-C4' energy: -32.001 flat angles P-C4'-P energy: -18.639 tors. eta vs tors. theta energy: -43.343 Dist. restrs. and SS energy: 0.404 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 466 Temperature: 0.950000 Total energy: -456.345367 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -456.345367 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -456.501621 (E_RNA) where: Base-Base interactions energy: -307.818 where: short stacking energy: -145.393 Base-Backbone interact. energy: -0.368 local terms energy: -148.316456 where: bonds (distance) C4'-P energy: -23.632 bonds (distance) P-C4' energy: -27.501 flat angles C4'-P-C4' energy: -30.576 flat angles P-C4'-P energy: -22.296 tors. eta vs tors. theta energy: -44.310 Dist. restrs. and SS energy: 0.156 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 466 Temperature: 1.000000 Total energy: -454.126804 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -454.126804 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -454.572937 (E_RNA) where: Base-Base interactions energy: -313.035 where: short stacking energy: -136.495 Base-Backbone interact. energy: -0.054 local terms energy: -141.483441 where: bonds (distance) C4'-P energy: -27.420 bonds (distance) P-C4' energy: -27.828 flat angles C4'-P-C4' energy: -30.147 flat angles P-C4'-P energy: -16.112 tors. eta vs tors. theta energy: -39.977 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: 9 ===================================== Write number: 466 Temperature: 1.050000 Total energy: -436.881943 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -436.881943 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -436.967487 (E_RNA) where: Base-Base interactions energy: -297.022 where: short stacking energy: -139.991 Base-Backbone interact. energy: -0.168 local terms energy: -139.777868 where: bonds (distance) C4'-P energy: -24.634 bonds (distance) P-C4' energy: -28.115 flat angles C4'-P-C4' energy: -29.161 flat angles P-C4'-P energy: -20.956 tors. eta vs tors. theta energy: -36.912 Dist. restrs. and SS energy: 0.086 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 466 Temperature: 1.100000 Total energy: -420.881412 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -420.881412 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -421.996989 (E_RNA) where: Base-Base interactions energy: -282.749 where: short stacking energy: -136.765 Base-Backbone interact. energy: -0.012 local terms energy: -139.236965 where: bonds (distance) C4'-P energy: -25.650 bonds (distance) P-C4' energy: -25.241 flat angles C4'-P-C4' energy: -27.324 flat angles P-C4'-P energy: -21.126 tors. eta vs tors. theta energy: -39.895 Dist. restrs. and SS energy: 1.116 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 466 Temperature: 1.150000 Total energy: -429.209633 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -429.209633 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -429.684100 (E_RNA) where: Base-Base interactions energy: -300.422 where: short stacking energy: -140.280 Base-Backbone interact. energy: -0.093 local terms energy: -129.168610 where: bonds (distance) C4'-P energy: -20.605 bonds (distance) P-C4' energy: -21.748 flat angles C4'-P-C4' energy: -30.317 flat angles P-C4'-P energy: -16.338 tors. eta vs tors. theta energy: -40.161 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: 10 ===================================== Write number: 466 Temperature: 1.200000 Total energy: -382.503635 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -382.503635 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -382.750256 (E_RNA) where: Base-Base interactions energy: -251.835 where: short stacking energy: -128.512 Base-Backbone interact. energy: -0.307 local terms energy: -130.607593 where: bonds (distance) C4'-P energy: -24.461 bonds (distance) P-C4' energy: -24.752 flat angles C4'-P-C4' energy: -20.916 flat angles P-C4'-P energy: -19.336 tors. eta vs tors. theta energy: -41.143 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: 3 ===================================== Write number: 466 Temperature: 1.250000 Total energy: -395.977547 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -395.977547 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -396.416144 (E_RNA) where: Base-Base interactions energy: -280.836 where: short stacking energy: -120.376 Base-Backbone interact. energy: -0.037 local terms energy: -115.542797 where: bonds (distance) C4'-P energy: -14.073 bonds (distance) P-C4' energy: -22.443 flat angles C4'-P-C4' energy: -29.316 flat angles P-C4'-P energy: -14.494 tors. eta vs tors. theta energy: -35.217 Dist. restrs. and SS energy: 0.439 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 466 Temperature: 1.300000 Total energy: -348.544770 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -348.544770 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -348.929066 (E_RNA) where: Base-Base interactions energy: -239.993 where: short stacking energy: -104.154 Base-Backbone interact. energy: -0.089 local terms energy: -108.847148 where: bonds (distance) C4'-P energy: -20.035 bonds (distance) P-C4' energy: -25.638 flat angles C4'-P-C4' energy: -22.159 flat angles P-C4'-P energy: -12.086 tors. eta vs tors. theta energy: -28.930 Dist. restrs. and SS energy: 0.384 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 466 Temperature: 1.350000 Total energy: -332.820112 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -332.820112 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -333.618514 (E_RNA) where: Base-Base interactions energy: -211.230 where: short stacking energy: -99.234 Base-Backbone interact. energy: 0.145 local terms energy: -122.533313 where: bonds (distance) C4'-P energy: -20.218 bonds (distance) P-C4' energy: -25.188 flat angles C4'-P-C4' energy: -26.601 flat angles P-C4'-P energy: -23.808 tors. eta vs tors. theta energy: -26.718 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: 1, replica: 1 ===================================== Write number: 467 Temperature: 0.900000 Total energy: -472.224106 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -472.224106 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -472.303917 (E_RNA) where: Base-Base interactions energy: -314.760 where: short stacking energy: -157.561 Base-Backbone interact. energy: -0.046 local terms energy: -157.497282 where: bonds (distance) C4'-P energy: -26.520 bonds (distance) P-C4' energy: -29.600 flat angles C4'-P-C4' energy: -32.949 flat angles P-C4'-P energy: -19.695 tors. eta vs tors. theta energy: -48.734 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: 467 Temperature: 0.950000 Total energy: -467.197981 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -467.197981 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -467.290732 (E_RNA) where: Base-Base interactions energy: -335.564 where: short stacking energy: -141.158 Base-Backbone interact. energy: -0.342 local terms energy: -131.384109 where: bonds (distance) C4'-P energy: -23.302 bonds (distance) P-C4' energy: -21.912 flat angles C4'-P-C4' energy: -29.050 flat angles P-C4'-P energy: -16.666 tors. eta vs tors. theta energy: -40.454 Dist. restrs. and SS energy: 0.093 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 467 Temperature: 1.000000 Total energy: -443.785381 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -443.785381 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -443.826853 (E_RNA) where: Base-Base interactions energy: -310.023 where: short stacking energy: -131.499 Base-Backbone interact. energy: -0.112 local terms energy: -133.691971 where: bonds (distance) C4'-P energy: -17.162 bonds (distance) P-C4' energy: -20.962 flat angles C4'-P-C4' energy: -28.088 flat angles P-C4'-P energy: -26.385 tors. eta vs tors. theta energy: -41.094 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: 9 ===================================== Write number: 467 Temperature: 1.050000 Total energy: -438.249967 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -438.249967 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -438.774033 (E_RNA) where: Base-Base interactions energy: -294.256 where: short stacking energy: -133.529 Base-Backbone interact. energy: -0.009 local terms energy: -144.508803 where: bonds (distance) C4'-P energy: -26.255 bonds (distance) P-C4' energy: -25.674 flat angles C4'-P-C4' energy: -28.865 flat angles P-C4'-P energy: -24.134 tors. eta vs tors. theta energy: -39.581 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: 2 ===================================== Write number: 467 Temperature: 1.100000 Total energy: -434.335614 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -434.335614 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -436.223376 (E_RNA) where: Base-Base interactions energy: -296.211 where: short stacking energy: -138.174 Base-Backbone interact. energy: -0.230 local terms energy: -139.782628 where: bonds (distance) C4'-P energy: -22.433 bonds (distance) P-C4' energy: -26.297 flat angles C4'-P-C4' energy: -32.161 flat angles P-C4'-P energy: -17.557 tors. eta vs tors. theta energy: -41.335 Dist. restrs. and SS energy: 1.888 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 467 Temperature: 1.150000 Total energy: -424.946211 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -424.946211 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -425.135314 (E_RNA) where: Base-Base interactions energy: -288.436 where: short stacking energy: -137.142 Base-Backbone interact. energy: -0.165 local terms energy: -136.534341 where: bonds (distance) C4'-P energy: -19.471 bonds (distance) P-C4' energy: -23.947 flat angles C4'-P-C4' energy: -30.347 flat angles P-C4'-P energy: -18.554 tors. eta vs tors. theta energy: -44.216 Dist. restrs. and SS energy: 0.189 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 467 Temperature: 1.200000 Total energy: -382.065049 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -382.065049 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -382.354957 (E_RNA) where: Base-Base interactions energy: -259.716 where: short stacking energy: -121.420 Base-Backbone interact. energy: -0.323 local terms energy: -122.315900 where: bonds (distance) C4'-P energy: -23.932 bonds (distance) P-C4' energy: -19.232 flat angles C4'-P-C4' energy: -20.399 flat angles P-C4'-P energy: -21.193 tors. eta vs tors. theta energy: -37.560 Dist. restrs. and SS energy: 0.290 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 467 Temperature: 1.250000 Total energy: -355.845765 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -355.845765 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -356.376918 (E_RNA) where: Base-Base interactions energy: -236.398 where: short stacking energy: -122.162 Base-Backbone interact. energy: -0.253 local terms energy: -119.726333 where: bonds (distance) C4'-P energy: -26.776 bonds (distance) P-C4' energy: -20.224 flat angles C4'-P-C4' energy: -21.710 flat angles P-C4'-P energy: -14.939 tors. eta vs tors. theta energy: -36.078 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: 9, replica: 3 ===================================== Write number: 467 Temperature: 1.300000 Total energy: -355.713917 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -355.713917 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -355.984652 (E_RNA) where: Base-Base interactions energy: -235.396 where: short stacking energy: -111.843 Base-Backbone interact. energy: -0.379 local terms energy: -120.209600 where: bonds (distance) C4'-P energy: -27.488 bonds (distance) P-C4' energy: -22.332 flat angles C4'-P-C4' energy: -21.627 flat angles P-C4'-P energy: -18.111 tors. eta vs tors. theta energy: -30.652 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: 4 ===================================== Write number: 467 Temperature: 1.350000 Total energy: -343.087464 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -343.087464 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -343.265769 (E_RNA) where: Base-Base interactions energy: -233.491 where: short stacking energy: -108.132 Base-Backbone interact. energy: -0.344 local terms energy: -109.430899 where: bonds (distance) C4'-P energy: -21.984 bonds (distance) P-C4' energy: -22.415 flat angles C4'-P-C4' energy: -19.354 flat angles P-C4'-P energy: -18.157 tors. eta vs tors. theta energy: -27.522 Dist. restrs. and SS energy: 0.178 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 468 Temperature: 0.900000 Total energy: -472.345024 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -472.345024 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -472.605022 (E_RNA) where: Base-Base interactions energy: -335.688 where: short stacking energy: -139.186 Base-Backbone interact. energy: -0.155 local terms energy: -136.761763 where: bonds (distance) C4'-P energy: -24.949 bonds (distance) P-C4' energy: -26.362 flat angles C4'-P-C4' energy: -30.662 flat angles P-C4'-P energy: -17.991 tors. eta vs tors. theta energy: -36.797 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: 2, replica: 1 ===================================== Write number: 468 Temperature: 0.950000 Total energy: -458.497447 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -458.497447 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -458.513552 (E_RNA) where: Base-Base interactions energy: -307.149 where: short stacking energy: -152.677 Base-Backbone interact. energy: -0.007 local terms energy: -151.358215 where: bonds (distance) C4'-P energy: -24.238 bonds (distance) P-C4' energy: -30.692 flat angles C4'-P-C4' energy: -28.556 flat angles P-C4'-P energy: -19.626 tors. eta vs tors. theta energy: -48.247 Dist. restrs. and SS energy: 0.016 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 468 Temperature: 1.000000 Total energy: -446.333659 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -446.333659 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -446.628843 (E_RNA) where: Base-Base interactions energy: -305.497 where: short stacking energy: -134.050 Base-Backbone interact. energy: -0.229 local terms energy: -140.903394 where: bonds (distance) C4'-P energy: -25.721 bonds (distance) P-C4' energy: -28.523 flat angles C4'-P-C4' energy: -29.324 flat angles P-C4'-P energy: -20.018 tors. eta vs tors. theta energy: -37.318 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: 4, replica: 9 ===================================== Write number: 468 Temperature: 1.050000 Total energy: -429.308210 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -429.308210 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -429.417045 (E_RNA) where: Base-Base interactions energy: -291.273 where: short stacking energy: -131.415 Base-Backbone interact. energy: -0.073 local terms energy: -138.070981 where: bonds (distance) C4'-P energy: -25.087 bonds (distance) P-C4' energy: -23.664 flat angles C4'-P-C4' energy: -26.609 flat angles P-C4'-P energy: -22.109 tors. eta vs tors. theta energy: -40.603 Dist. restrs. and SS energy: 0.109 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 468 Temperature: 1.100000 Total energy: -426.094086 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -426.094086 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -427.997573 (E_RNA) where: Base-Base interactions energy: -292.606 where: short stacking energy: -132.577 Base-Backbone interact. energy: 1.508 local terms energy: -136.900172 where: bonds (distance) C4'-P energy: -18.848 bonds (distance) P-C4' energy: -28.206 flat angles C4'-P-C4' energy: -27.297 flat angles P-C4'-P energy: -17.776 tors. eta vs tors. theta energy: -44.773 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: 468 Temperature: 1.150000 Total energy: -423.249981 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -423.249981 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -424.195694 (E_RNA) where: Base-Base interactions energy: -292.344 where: short stacking energy: -134.621 Base-Backbone interact. energy: -0.241 local terms energy: -131.610269 where: bonds (distance) C4'-P energy: -21.798 bonds (distance) P-C4' energy: -26.276 flat angles C4'-P-C4' energy: -25.177 flat angles P-C4'-P energy: -17.184 tors. eta vs tors. theta energy: -41.176 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: 7, replica: 10 ===================================== Write number: 468 Temperature: 1.200000 Total energy: -407.198851 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -407.198851 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -407.435334 (E_RNA) where: Base-Base interactions energy: -274.976 where: short stacking energy: -130.065 Base-Backbone interact. energy: -0.027 local terms energy: -132.432251 where: bonds (distance) C4'-P energy: -24.044 bonds (distance) P-C4' energy: -28.727 flat angles C4'-P-C4' energy: -23.206 flat angles P-C4'-P energy: -18.716 tors. eta vs tors. theta energy: -37.740 Dist. restrs. and SS energy: 0.236 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 468 Temperature: 1.250000 Total energy: -384.671015 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -384.671015 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -384.926547 (E_RNA) where: Base-Base interactions energy: -259.837 where: short stacking energy: -134.165 Base-Backbone interact. energy: -0.054 local terms energy: -125.036261 where: bonds (distance) C4'-P energy: -24.839 bonds (distance) P-C4' energy: -14.826 flat angles C4'-P-C4' energy: -29.104 flat angles P-C4'-P energy: -20.163 tors. eta vs tors. theta energy: -36.105 Dist. restrs. and SS energy: 0.256 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 468 Temperature: 1.300000 Total energy: -360.225185 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -360.225185 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -363.482364 (E_RNA) where: Base-Base interactions energy: -233.577 where: short stacking energy: -114.271 Base-Backbone interact. energy: -0.168 local terms energy: -129.737216 where: bonds (distance) C4'-P energy: -26.668 bonds (distance) P-C4' energy: -26.341 flat angles C4'-P-C4' energy: -24.372 flat angles P-C4'-P energy: -17.427 tors. eta vs tors. theta energy: -34.930 Dist. restrs. and SS energy: 3.257 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 468 Temperature: 1.350000 Total energy: -357.351127 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -357.351127 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -359.898961 (E_RNA) where: Base-Base interactions energy: -264.267 where: short stacking energy: -117.856 Base-Backbone interact. energy: 2.926 local terms energy: -98.557098 where: bonds (distance) C4'-P energy: -14.281 bonds (distance) P-C4' energy: -19.004 flat angles C4'-P-C4' energy: -19.702 flat angles P-C4'-P energy: -17.841 tors. eta vs tors. theta energy: -27.729 Dist. restrs. and SS energy: 2.548 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 469 Temperature: 0.900000 Total energy: -472.784978 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -472.784978 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -473.030084 (E_RNA) where: Base-Base interactions energy: -331.708 where: short stacking energy: -142.621 Base-Backbone interact. energy: -0.452 local terms energy: -140.870692 where: bonds (distance) C4'-P energy: -27.630 bonds (distance) P-C4' energy: -26.392 flat angles C4'-P-C4' energy: -28.855 flat angles P-C4'-P energy: -19.639 tors. eta vs tors. theta energy: -38.356 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: 1 ===================================== Write number: 469 Temperature: 0.950000 Total energy: -465.938737 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -465.938737 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -466.242674 (E_RNA) where: Base-Base interactions energy: -316.430 where: short stacking energy: -150.854 Base-Backbone interact. energy: -0.042 local terms energy: -149.770238 where: bonds (distance) C4'-P energy: -26.842 bonds (distance) P-C4' energy: -26.240 flat angles C4'-P-C4' energy: -30.230 flat angles P-C4'-P energy: -20.785 tors. eta vs tors. theta energy: -45.673 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: 6 ===================================== Write number: 469 Temperature: 1.000000 Total energy: -444.758673 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -444.758673 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -445.040924 (E_RNA) where: Base-Base interactions energy: -311.284 where: short stacking energy: -143.194 Base-Backbone interact. energy: -0.949 local terms energy: -132.807354 where: bonds (distance) C4'-P energy: -23.918 bonds (distance) P-C4' energy: -25.861 flat angles C4'-P-C4' energy: -25.554 flat angles P-C4'-P energy: -19.069 tors. eta vs tors. theta energy: -38.405 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: 9 ===================================== Write number: 469 Temperature: 1.050000 Total energy: -440.172066 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -440.172066 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -440.772730 (E_RNA) where: Base-Base interactions energy: -293.924 where: short stacking energy: -140.680 Base-Backbone interact. energy: -0.094 local terms energy: -146.754858 where: bonds (distance) C4'-P energy: -33.155 bonds (distance) P-C4' energy: -24.618 flat angles C4'-P-C4' energy: -30.887 flat angles P-C4'-P energy: -17.094 tors. eta vs tors. theta energy: -41.001 Dist. restrs. and SS energy: 0.601 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 469 Temperature: 1.100000 Total energy: -437.547891 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -437.547891 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -438.341043 (E_RNA) where: Base-Base interactions energy: -305.397 where: short stacking energy: -140.046 Base-Backbone interact. energy: -0.043 local terms energy: -132.900738 where: bonds (distance) C4'-P energy: -24.467 bonds (distance) P-C4' energy: -23.616 flat angles C4'-P-C4' energy: -29.177 flat angles P-C4'-P energy: -12.544 tors. eta vs tors. theta energy: -43.096 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: 6, replica: 10 ===================================== Write number: 469 Temperature: 1.150000 Total energy: -427.895932 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -427.895932 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -428.282481 (E_RNA) where: Base-Base interactions energy: -288.850 where: short stacking energy: -122.551 Base-Backbone interact. energy: -0.668 local terms energy: -138.764018 where: bonds (distance) C4'-P energy: -29.823 bonds (distance) P-C4' energy: -22.819 flat angles C4'-P-C4' energy: -25.732 flat angles P-C4'-P energy: -21.726 tors. eta vs tors. theta energy: -38.664 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: 8 ===================================== Write number: 469 Temperature: 1.200000 Total energy: -427.497040 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -427.497040 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -430.291136 (E_RNA) where: Base-Base interactions energy: -305.707 where: short stacking energy: -131.392 Base-Backbone interact. energy: 0.393 local terms energy: -124.976740 where: bonds (distance) C4'-P energy: -21.220 bonds (distance) P-C4' energy: -21.083 flat angles C4'-P-C4' energy: -27.850 flat angles P-C4'-P energy: -17.270 tors. eta vs tors. theta energy: -37.554 Dist. restrs. and SS energy: 2.794 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 469 Temperature: 1.250000 Total energy: -373.735154 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -373.735154 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -374.184804 (E_RNA) where: Base-Base interactions energy: -249.780 where: short stacking energy: -116.332 Base-Backbone interact. energy: -0.021 local terms energy: -124.384097 where: bonds (distance) C4'-P energy: -22.007 bonds (distance) P-C4' energy: -25.987 flat angles C4'-P-C4' energy: -25.952 flat angles P-C4'-P energy: -15.755 tors. eta vs tors. theta energy: -34.682 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: 3 ===================================== Write number: 469 Temperature: 1.300000 Total energy: -367.318919 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -367.318919 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -367.843454 (E_RNA) where: Base-Base interactions energy: -248.390 where: short stacking energy: -106.869 Base-Backbone interact. energy: -0.005 local terms energy: -119.448916 where: bonds (distance) C4'-P energy: -21.901 bonds (distance) P-C4' energy: -18.346 flat angles C4'-P-C4' energy: -22.549 flat angles P-C4'-P energy: -21.354 tors. eta vs tors. theta energy: -35.297 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: 4 ===================================== Write number: 469 Temperature: 1.350000 Total energy: -355.935843 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -355.935843 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -356.846583 (E_RNA) where: Base-Base interactions energy: -236.801 where: short stacking energy: -106.807 Base-Backbone interact. energy: -0.066 local terms energy: -119.979765 where: bonds (distance) C4'-P energy: -17.169 bonds (distance) P-C4' energy: -24.863 flat angles C4'-P-C4' energy: -27.560 flat angles P-C4'-P energy: -18.170 tors. eta vs tors. theta energy: -32.218 Dist. restrs. and SS energy: 0.911 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 470 Temperature: 0.900000 Total energy: -468.878863 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -468.878863 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -468.961085 (E_RNA) where: Base-Base interactions energy: -324.444 where: short stacking energy: -137.489 Base-Backbone interact. energy: -1.125 local terms energy: -143.392275 where: bonds (distance) C4'-P energy: -24.695 bonds (distance) P-C4' energy: -27.487 flat angles C4'-P-C4' energy: -28.462 flat angles P-C4'-P energy: -19.636 tors. eta vs tors. theta energy: -43.112 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: 470 Temperature: 0.950000 Total energy: -459.774338 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -459.774338 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -459.930479 (E_RNA) where: Base-Base interactions energy: -317.147 where: short stacking energy: -149.557 Base-Backbone interact. energy: -0.674 local terms energy: -142.109786 where: bonds (distance) C4'-P energy: -28.505 bonds (distance) P-C4' energy: -18.949 flat angles C4'-P-C4' energy: -29.354 flat angles P-C4'-P energy: -22.797 tors. eta vs tors. theta energy: -42.505 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: 9 ===================================== Write number: 470 Temperature: 1.000000 Total energy: -458.674189 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -458.674189 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -459.024038 (E_RNA) where: Base-Base interactions energy: -317.074 where: short stacking energy: -133.573 Base-Backbone interact. energy: -0.285 local terms energy: -141.664421 where: bonds (distance) C4'-P energy: -23.146 bonds (distance) P-C4' energy: -27.793 flat angles C4'-P-C4' energy: -28.914 flat angles P-C4'-P energy: -24.525 tors. eta vs tors. theta energy: -37.287 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: 4, replica: 6 ===================================== Write number: 470 Temperature: 1.050000 Total energy: -453.779373 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -453.779373 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -453.840933 (E_RNA) where: Base-Base interactions energy: -304.322 where: short stacking energy: -143.450 Base-Backbone interact. energy: -0.108 local terms energy: -149.411072 where: bonds (distance) C4'-P energy: -22.585 bonds (distance) P-C4' energy: -27.533 flat angles C4'-P-C4' energy: -32.883 flat angles P-C4'-P energy: -21.346 tors. eta vs tors. theta energy: -45.063 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: 470 Temperature: 1.100000 Total energy: -443.285887 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -443.285887 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -444.234745 (E_RNA) where: Base-Base interactions energy: -311.468 where: short stacking energy: -127.918 Base-Backbone interact. energy: -0.323 local terms energy: -132.444122 where: bonds (distance) C4'-P energy: -24.136 bonds (distance) P-C4' energy: -21.507 flat angles C4'-P-C4' energy: -26.899 flat angles P-C4'-P energy: -19.449 tors. eta vs tors. theta energy: -40.452 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: 2 ===================================== Write number: 470 Temperature: 1.150000 Total energy: -431.346068 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -431.346068 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -433.380112 (E_RNA) where: Base-Base interactions energy: -302.527 where: short stacking energy: -132.019 Base-Backbone interact. energy: -0.380 local terms energy: -130.472865 where: bonds (distance) C4'-P energy: -15.765 bonds (distance) P-C4' energy: -26.182 flat angles C4'-P-C4' energy: -27.927 flat angles P-C4'-P energy: -18.854 tors. eta vs tors. theta energy: -41.745 Dist. restrs. and SS energy: 2.034 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 470 Temperature: 1.200000 Total energy: -395.906978 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -395.906978 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -396.018896 (E_RNA) where: Base-Base interactions energy: -261.632 where: short stacking energy: -114.269 Base-Backbone interact. energy: 0.058 local terms energy: -134.444987 where: bonds (distance) C4'-P energy: -24.179 bonds (distance) P-C4' energy: -23.823 flat angles C4'-P-C4' energy: -28.324 flat angles P-C4'-P energy: -20.575 tors. eta vs tors. theta energy: -37.545 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: 470 Temperature: 1.250000 Total energy: -378.469417 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -378.469417 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -380.053685 (E_RNA) where: Base-Base interactions energy: -261.427 where: short stacking energy: -118.898 Base-Backbone interact. energy: -0.426 local terms energy: -118.200468 where: bonds (distance) C4'-P energy: -19.836 bonds (distance) P-C4' energy: -26.757 flat angles C4'-P-C4' energy: -25.605 flat angles P-C4'-P energy: -13.660 tors. eta vs tors. theta energy: -32.343 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: 9, replica: 3 ===================================== Write number: 470 Temperature: 1.300000 Total energy: -356.768319 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -356.768319 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -356.885889 (E_RNA) where: Base-Base interactions energy: -240.554 where: short stacking energy: -111.848 Base-Backbone interact. energy: 0.847 local terms energy: -117.178980 where: bonds (distance) C4'-P energy: -20.089 bonds (distance) P-C4' energy: -24.291 flat angles C4'-P-C4' energy: -23.778 flat angles P-C4'-P energy: -20.069 tors. eta vs tors. theta energy: -28.952 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: 10, replica: 4 ===================================== Write number: 470 Temperature: 1.350000 Total energy: -359.694810 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -359.694810 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -360.880493 (E_RNA) where: Base-Base interactions energy: -250.731 where: short stacking energy: -108.181 Base-Backbone interact. energy: 0.024 local terms energy: -110.173550 where: bonds (distance) C4'-P energy: -15.210 bonds (distance) P-C4' energy: -23.442 flat angles C4'-P-C4' energy: -25.082 flat angles P-C4'-P energy: -15.144 tors. eta vs tors. theta energy: -31.297 Dist. restrs. and SS energy: 1.186 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 471 Temperature: 0.900000 Total energy: -472.844046 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -472.844046 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -472.869327 (E_RNA) where: Base-Base interactions energy: -328.992 where: short stacking energy: -143.717 Base-Backbone interact. energy: -0.252 local terms energy: -143.625405 where: bonds (distance) C4'-P energy: -29.446 bonds (distance) P-C4' energy: -24.292 flat angles C4'-P-C4' energy: -29.336 flat angles P-C4'-P energy: -21.498 tors. eta vs tors. theta energy: -39.053 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: 9 ===================================== Write number: 471 Temperature: 0.950000 Total energy: -470.662158 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -470.662158 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -470.908236 (E_RNA) where: Base-Base interactions energy: -322.085 where: short stacking energy: -141.347 Base-Backbone interact. energy: -0.164 local terms energy: -148.659664 where: bonds (distance) C4'-P energy: -29.071 bonds (distance) P-C4' energy: -29.256 flat angles C4'-P-C4' energy: -32.165 flat angles P-C4'-P energy: -19.817 tors. eta vs tors. theta energy: -38.351 Dist. restrs. and SS energy: 0.246 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 471 Temperature: 1.000000 Total energy: -448.945009 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -448.945009 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -449.261229 (E_RNA) where: Base-Base interactions energy: -312.447 where: short stacking energy: -126.318 Base-Backbone interact. energy: -0.928 local terms energy: -135.886230 where: bonds (distance) C4'-P energy: -26.701 bonds (distance) P-C4' energy: -24.415 flat angles C4'-P-C4' energy: -28.949 flat angles P-C4'-P energy: -17.089 tors. eta vs tors. theta energy: -38.731 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: 6 ===================================== Write number: 471 Temperature: 1.050000 Total energy: -444.014482 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -444.014482 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -444.351426 (E_RNA) where: Base-Base interactions energy: -301.118 where: short stacking energy: -138.633 Base-Backbone interact. energy: -0.957 local terms energy: -142.277086 where: bonds (distance) C4'-P energy: -27.818 bonds (distance) P-C4' energy: -19.794 flat angles C4'-P-C4' energy: -27.185 flat angles P-C4'-P energy: -24.192 tors. eta vs tors. theta energy: -43.288 Dist. restrs. and SS energy: 0.337 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 471 Temperature: 1.100000 Total energy: -446.973101 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -446.973101 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -447.161205 (E_RNA) where: Base-Base interactions energy: -316.811 where: short stacking energy: -128.751 Base-Backbone interact. energy: -0.364 local terms energy: -129.987061 where: bonds (distance) C4'-P energy: -22.537 bonds (distance) P-C4' energy: -22.004 flat angles C4'-P-C4' energy: -32.290 flat angles P-C4'-P energy: -17.092 tors. eta vs tors. theta energy: -36.064 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: 7 ===================================== Write number: 471 Temperature: 1.150000 Total energy: -418.587811 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -418.587811 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -418.662388 (E_RNA) where: Base-Base interactions energy: -288.625 where: short stacking energy: -136.687 Base-Backbone interact. energy: -0.212 local terms energy: -129.825482 where: bonds (distance) C4'-P energy: -21.774 bonds (distance) P-C4' energy: -19.251 flat angles C4'-P-C4' energy: -27.566 flat angles P-C4'-P energy: -22.266 tors. eta vs tors. theta energy: -38.968 Dist. restrs. and SS energy: 0.075 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 471 Temperature: 1.200000 Total energy: -410.087924 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -410.087924 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -412.693393 (E_RNA) where: Base-Base interactions energy: -279.852 where: short stacking energy: -122.276 Base-Backbone interact. energy: -0.102 local terms energy: -132.738524 where: bonds (distance) C4'-P energy: -23.253 bonds (distance) P-C4' energy: -27.916 flat angles C4'-P-C4' energy: -25.022 flat angles P-C4'-P energy: -16.267 tors. eta vs tors. theta energy: -40.281 Dist. restrs. and SS energy: 2.605 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 471 Temperature: 1.250000 Total energy: -387.481501 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -387.481501 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -388.056623 (E_RNA) where: Base-Base interactions energy: -261.618 where: short stacking energy: -117.616 Base-Backbone interact. energy: 1.853 local terms energy: -128.291940 where: bonds (distance) C4'-P energy: -25.988 bonds (distance) P-C4' energy: -24.846 flat angles C4'-P-C4' energy: -29.531 flat angles P-C4'-P energy: -17.751 tors. eta vs tors. theta energy: -30.176 Dist. restrs. and SS energy: 0.575 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 471 Temperature: 1.300000 Total energy: -360.079263 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -360.079263 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -360.566506 (E_RNA) where: Base-Base interactions energy: -246.524 where: short stacking energy: -112.415 Base-Backbone interact. energy: 0.643 local terms energy: -114.686382 where: bonds (distance) C4'-P energy: -20.258 bonds (distance) P-C4' energy: -25.067 flat angles C4'-P-C4' energy: -24.255 flat angles P-C4'-P energy: -12.694 tors. eta vs tors. theta energy: -32.412 Dist. restrs. and SS energy: 0.487 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 471 Temperature: 1.350000 Total energy: -346.975130 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -346.975130 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -348.367052 (E_RNA) where: Base-Base interactions energy: -243.067 where: short stacking energy: -103.651 Base-Backbone interact. energy: -0.610 local terms energy: -104.689878 where: bonds (distance) C4'-P energy: -14.407 bonds (distance) P-C4' energy: -20.012 flat angles C4'-P-C4' energy: -20.146 flat angles P-C4'-P energy: -18.529 tors. eta vs tors. theta energy: -31.596 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: 1, replica: 5 ===================================== Write number: 472 Temperature: 0.900000 Total energy: -480.095803 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.095803 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.561508 (E_RNA) where: Base-Base interactions energy: -332.360 where: short stacking energy: -146.207 Base-Backbone interact. energy: -0.902 local terms energy: -147.298798 where: bonds (distance) C4'-P energy: -24.403 bonds (distance) P-C4' energy: -29.132 flat angles C4'-P-C4' energy: -33.626 flat angles P-C4'-P energy: -20.049 tors. eta vs tors. theta energy: -40.088 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: 2, replica: 9 ===================================== Write number: 472 Temperature: 0.950000 Total energy: -475.402883 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -475.402883 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -475.536137 (E_RNA) where: Base-Base interactions energy: -335.230 where: short stacking energy: -148.262 Base-Backbone interact. energy: -0.883 local terms energy: -139.423730 where: bonds (distance) C4'-P energy: -26.752 bonds (distance) P-C4' energy: -22.990 flat angles C4'-P-C4' energy: -31.418 flat angles P-C4'-P energy: -19.957 tors. eta vs tors. theta energy: -38.307 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: 1 ===================================== Write number: 472 Temperature: 1.000000 Total energy: -452.243893 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -452.243893 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -453.194672 (E_RNA) where: Base-Base interactions energy: -318.360 where: short stacking energy: -138.024 Base-Backbone interact. energy: -0.080 local terms energy: -134.755571 where: bonds (distance) C4'-P energy: -19.982 bonds (distance) P-C4' energy: -26.161 flat angles C4'-P-C4' energy: -29.655 flat angles P-C4'-P energy: -22.104 tors. eta vs tors. theta energy: -36.854 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: 4, replica: 6 ===================================== Write number: 472 Temperature: 1.050000 Total energy: -446.755625 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -446.755625 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -446.885778 (E_RNA) where: Base-Base interactions energy: -307.111 where: short stacking energy: -148.904 Base-Backbone interact. energy: -0.282 local terms energy: -139.492244 where: bonds (distance) C4'-P energy: -27.738 bonds (distance) P-C4' energy: -24.928 flat angles C4'-P-C4' energy: -30.279 flat angles P-C4'-P energy: -11.102 tors. eta vs tors. theta energy: -45.446 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: 10 ===================================== Write number: 472 Temperature: 1.100000 Total energy: -429.413461 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -429.413461 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -430.448230 (E_RNA) where: Base-Base interactions energy: -296.655 where: short stacking energy: -126.994 Base-Backbone interact. energy: -0.272 local terms energy: -133.521174 where: bonds (distance) C4'-P energy: -24.250 bonds (distance) P-C4' energy: -21.679 flat angles C4'-P-C4' energy: -28.682 flat angles P-C4'-P energy: -21.823 tors. eta vs tors. theta energy: -37.087 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: 7 ===================================== Write number: 472 Temperature: 1.150000 Total energy: -417.911731 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -417.911731 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -419.738600 (E_RNA) where: Base-Base interactions energy: -285.695 where: short stacking energy: -132.880 Base-Backbone interact. energy: -0.032 local terms energy: -134.012146 where: bonds (distance) C4'-P energy: -19.654 bonds (distance) P-C4' energy: -23.263 flat angles C4'-P-C4' energy: -29.661 flat angles P-C4'-P energy: -18.274 tors. eta vs tors. theta energy: -43.160 Dist. restrs. and SS energy: 1.827 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 472 Temperature: 1.200000 Total energy: -379.853180 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -379.853180 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -380.605655 (E_RNA) where: Base-Base interactions energy: -244.537 where: short stacking energy: -117.391 Base-Backbone interact. energy: -0.279 local terms energy: -135.788723 where: bonds (distance) C4'-P energy: -24.405 bonds (distance) P-C4' energy: -26.107 flat angles C4'-P-C4' energy: -31.145 flat angles P-C4'-P energy: -17.573 tors. eta vs tors. theta energy: -36.558 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: 2 ===================================== Write number: 472 Temperature: 1.250000 Total energy: -389.905811 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -389.905811 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -391.640668 (E_RNA) where: Base-Base interactions energy: -271.533 where: short stacking energy: -114.367 Base-Backbone interact. energy: -0.204 local terms energy: -119.903831 where: bonds (distance) C4'-P energy: -25.033 bonds (distance) P-C4' energy: -19.354 flat angles C4'-P-C4' energy: -24.527 flat angles P-C4'-P energy: -18.372 tors. eta vs tors. theta energy: -32.617 Dist. restrs. and SS energy: 1.735 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 472 Temperature: 1.300000 Total energy: -369.148811 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -369.148811 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -369.564580 (E_RNA) where: Base-Base interactions energy: -251.095 where: short stacking energy: -109.164 Base-Backbone interact. energy: 0.520 local terms energy: -118.989652 where: bonds (distance) C4'-P energy: -20.155 bonds (distance) P-C4' energy: -25.469 flat angles C4'-P-C4' energy: -23.420 flat angles P-C4'-P energy: -16.081 tors. eta vs tors. theta energy: -33.864 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: 4 ===================================== Write number: 472 Temperature: 1.350000 Total energy: -347.355594 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -347.355594 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -347.700621 (E_RNA) where: Base-Base interactions energy: -224.610 where: short stacking energy: -106.074 Base-Backbone interact. energy: -0.913 local terms energy: -122.177884 where: bonds (distance) C4'-P energy: -16.874 bonds (distance) P-C4' energy: -21.428 flat angles C4'-P-C4' energy: -29.088 flat angles P-C4'-P energy: -18.737 tors. eta vs tors. theta energy: -36.051 Dist. restrs. and SS energy: 0.345 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 473 Temperature: 0.900000 Total energy: -475.650994 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -475.650994 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -475.755116 (E_RNA) where: Base-Base interactions energy: -332.522 where: short stacking energy: -144.713 Base-Backbone interact. energy: -0.660 local terms energy: -142.573764 where: bonds (distance) C4'-P energy: -30.506 bonds (distance) P-C4' energy: -21.768 flat angles C4'-P-C4' energy: -32.564 flat angles P-C4'-P energy: -16.641 tors. eta vs tors. theta energy: -41.094 Dist. restrs. and SS energy: 0.104 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 473 Temperature: 0.950000 Total energy: -467.338864 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -467.338864 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -467.484631 (E_RNA) where: Base-Base interactions energy: -322.341 where: short stacking energy: -140.438 Base-Backbone interact. energy: -0.341 local terms energy: -144.801790 where: bonds (distance) C4'-P energy: -24.303 bonds (distance) P-C4' energy: -27.870 flat angles C4'-P-C4' energy: -31.281 flat angles P-C4'-P energy: -21.663 tors. eta vs tors. theta energy: -39.685 Dist. restrs. and SS energy: 0.146 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 473 Temperature: 1.000000 Total energy: -461.045485 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -461.045485 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -461.111873 (E_RNA) where: Base-Base interactions energy: -318.781 where: short stacking energy: -138.006 Base-Backbone interact. energy: -0.281 local terms energy: -142.049562 where: bonds (distance) C4'-P energy: -21.261 bonds (distance) P-C4' energy: -29.789 flat angles C4'-P-C4' energy: -28.803 flat angles P-C4'-P energy: -21.911 tors. eta vs tors. theta energy: -40.285 Dist. restrs. and SS energy: 0.066 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 473 Temperature: 1.050000 Total energy: -457.571494 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -457.571494 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -457.884458 (E_RNA) where: Base-Base interactions energy: -309.085 where: short stacking energy: -150.185 Base-Backbone interact. energy: 1.268 local terms energy: -150.068408 where: bonds (distance) C4'-P energy: -26.518 bonds (distance) P-C4' energy: -29.342 flat angles C4'-P-C4' energy: -33.466 flat angles P-C4'-P energy: -14.758 tors. eta vs tors. theta energy: -45.984 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: 5, replica: 10 ===================================== Write number: 473 Temperature: 1.100000 Total energy: -400.325678 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -400.325678 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -400.717169 (E_RNA) where: Base-Base interactions energy: -270.048 where: short stacking energy: -135.767 Base-Backbone interact. energy: -0.177 local terms energy: -130.491812 where: bonds (distance) C4'-P energy: -23.244 bonds (distance) P-C4' energy: -24.918 flat angles C4'-P-C4' energy: -25.730 flat angles P-C4'-P energy: -16.923 tors. eta vs tors. theta energy: -39.676 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: 7 ===================================== Write number: 473 Temperature: 1.150000 Total energy: -382.170699 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -382.170699 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -382.232739 (E_RNA) where: Base-Base interactions energy: -260.707 where: short stacking energy: -113.019 Base-Backbone interact. energy: -0.088 local terms energy: -121.437737 where: bonds (distance) C4'-P energy: -29.765 bonds (distance) P-C4' energy: -28.346 flat angles C4'-P-C4' energy: -20.675 flat angles P-C4'-P energy: -9.428 tors. eta vs tors. theta energy: -33.224 Dist. restrs. and SS energy: 0.062 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 473 Temperature: 1.200000 Total energy: -379.699665 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -379.699665 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -381.206482 (E_RNA) where: Base-Base interactions energy: -257.130 where: short stacking energy: -119.724 Base-Backbone interact. energy: 0.412 local terms energy: -124.488535 where: bonds (distance) C4'-P energy: -23.528 bonds (distance) P-C4' energy: -21.254 flat angles C4'-P-C4' energy: -26.416 flat angles P-C4'-P energy: -16.458 tors. eta vs tors. theta energy: -36.833 Dist. restrs. and SS energy: 1.507 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 473 Temperature: 1.250000 Total energy: -368.329115 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -368.329115 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -369.522026 (E_RNA) where: Base-Base interactions energy: -248.773 where: short stacking energy: -122.171 Base-Backbone interact. energy: -0.049 local terms energy: -120.700233 where: bonds (distance) C4'-P energy: -21.418 bonds (distance) P-C4' energy: -22.615 flat angles C4'-P-C4' energy: -25.695 flat angles P-C4'-P energy: -13.177 tors. eta vs tors. theta energy: -37.795 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: 2 ===================================== Write number: 473 Temperature: 1.300000 Total energy: -368.806115 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -368.806115 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -369.531780 (E_RNA) where: Base-Base interactions energy: -248.743 where: short stacking energy: -107.860 Base-Backbone interact. energy: -0.069 local terms energy: -120.719652 where: bonds (distance) C4'-P energy: -23.202 bonds (distance) P-C4' energy: -24.827 flat angles C4'-P-C4' energy: -20.386 flat angles P-C4'-P energy: -20.148 tors. eta vs tors. theta energy: -32.156 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: 4 ===================================== Write number: 473 Temperature: 1.350000 Total energy: -357.556274 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -357.556274 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -358.064535 (E_RNA) where: Base-Base interactions energy: -243.311 where: short stacking energy: -120.120 Base-Backbone interact. energy: -0.312 local terms energy: -114.441981 where: bonds (distance) C4'-P energy: -14.517 bonds (distance) P-C4' energy: -27.221 flat angles C4'-P-C4' energy: -24.287 flat angles P-C4'-P energy: -17.105 tors. eta vs tors. theta energy: -31.311 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: 1, replica: 5 ===================================== Write number: 474 Temperature: 0.900000 Total energy: -480.350406 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.350406 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.555929 (E_RNA) where: Base-Base interactions energy: -327.176 where: short stacking energy: -137.837 Base-Backbone interact. energy: -0.105 local terms energy: -153.275266 where: bonds (distance) C4'-P energy: -30.858 bonds (distance) P-C4' energy: -31.694 flat angles C4'-P-C4' energy: -31.329 flat angles P-C4'-P energy: -20.086 tors. eta vs tors. theta energy: -39.309 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: 9 ===================================== Write number: 474 Temperature: 0.950000 Total energy: -468.205626 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -468.205626 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -468.473988 (E_RNA) where: Base-Base interactions energy: -325.794 where: short stacking energy: -142.939 Base-Backbone interact. energy: -0.293 local terms energy: -142.387193 where: bonds (distance) C4'-P energy: -21.659 bonds (distance) P-C4' energy: -27.708 flat angles C4'-P-C4' energy: -33.178 flat angles P-C4'-P energy: -19.123 tors. eta vs tors. theta energy: -40.719 Dist. restrs. and SS energy: 0.268 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 474 Temperature: 1.000000 Total energy: -453.071427 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -453.071427 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -453.284366 (E_RNA) where: Base-Base interactions energy: -307.488 where: short stacking energy: -151.198 Base-Backbone interact. energy: -0.864 local terms energy: -144.932466 where: bonds (distance) C4'-P energy: -22.968 bonds (distance) P-C4' energy: -24.327 flat angles C4'-P-C4' energy: -28.218 flat angles P-C4'-P energy: -25.684 tors. eta vs tors. theta energy: -43.735 Dist. restrs. and SS energy: 0.213 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 474 Temperature: 1.050000 Total energy: -458.937693 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -458.937693 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -459.522656 (E_RNA) where: Base-Base interactions energy: -315.320 where: short stacking energy: -134.000 Base-Backbone interact. energy: -0.148 local terms energy: -144.054188 where: bonds (distance) C4'-P energy: -28.490 bonds (distance) P-C4' energy: -27.467 flat angles C4'-P-C4' energy: -29.129 flat angles P-C4'-P energy: -22.732 tors. eta vs tors. theta energy: -36.237 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: 5, replica: 7 ===================================== Write number: 474 Temperature: 1.100000 Total energy: -435.891985 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -435.891985 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -436.304666 (E_RNA) where: Base-Base interactions energy: -301.694 where: short stacking energy: -140.994 Base-Backbone interact. energy: 3.845 local terms energy: -138.455534 where: bonds (distance) C4'-P energy: -22.297 bonds (distance) P-C4' energy: -27.974 flat angles C4'-P-C4' energy: -25.284 flat angles P-C4'-P energy: -21.919 tors. eta vs tors. theta energy: -40.980 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: 6, replica: 10 ===================================== Write number: 474 Temperature: 1.150000 Total energy: -378.439067 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -378.439067 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -379.094518 (E_RNA) where: Base-Base interactions energy: -256.947 where: short stacking energy: -101.670 Base-Backbone interact. energy: -0.075 local terms energy: -122.072376 where: bonds (distance) C4'-P energy: -17.089 bonds (distance) P-C4' energy: -25.626 flat angles C4'-P-C4' energy: -23.159 flat angles P-C4'-P energy: -20.730 tors. eta vs tors. theta energy: -35.469 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: 8 ===================================== Write number: 474 Temperature: 1.200000 Total energy: -379.442997 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -379.442997 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -380.315687 (E_RNA) where: Base-Base interactions energy: -258.927 where: short stacking energy: -108.398 Base-Backbone interact. energy: 0.965 local terms energy: -122.353650 where: bonds (distance) C4'-P energy: -25.260 bonds (distance) P-C4' energy: -25.011 flat angles C4'-P-C4' energy: -28.498 flat angles P-C4'-P energy: -11.827 tors. eta vs tors. theta energy: -31.757 Dist. restrs. and SS energy: 0.873 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 474 Temperature: 1.250000 Total energy: -367.350409 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -367.350409 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -367.495392 (E_RNA) where: Base-Base interactions energy: -248.705 where: short stacking energy: -111.441 Base-Backbone interact. energy: -0.349 local terms energy: -118.441471 where: bonds (distance) C4'-P energy: -22.103 bonds (distance) P-C4' energy: -21.563 flat angles C4'-P-C4' energy: -25.175 flat angles P-C4'-P energy: -17.883 tors. eta vs tors. theta energy: -31.717 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: 9, replica: 4 ===================================== Write number: 474 Temperature: 1.300000 Total energy: -342.945461 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -342.945461 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -344.281371 (E_RNA) where: Base-Base interactions energy: -228.875 where: short stacking energy: -92.904 Base-Backbone interact. energy: -0.738 local terms energy: -114.669150 where: bonds (distance) C4'-P energy: -17.432 bonds (distance) P-C4' energy: -26.078 flat angles C4'-P-C4' energy: -26.647 flat angles P-C4'-P energy: -13.874 tors. eta vs tors. theta energy: -30.638 Dist. restrs. and SS energy: 1.336 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 474 Temperature: 1.350000 Total energy: -351.119801 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -351.119801 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -352.373575 (E_RNA) where: Base-Base interactions energy: -223.926 where: short stacking energy: -108.523 Base-Backbone interact. energy: -0.150 local terms energy: -128.297507 where: bonds (distance) C4'-P energy: -29.772 bonds (distance) P-C4' energy: -22.568 flat angles C4'-P-C4' energy: -27.570 flat angles P-C4'-P energy: -21.842 tors. eta vs tors. theta energy: -26.545 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: 1, replica: 5 ===================================== Write number: 475 Temperature: 0.900000 Total energy: -471.319062 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -471.319062 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -471.482022 (E_RNA) where: Base-Base interactions energy: -327.651 where: short stacking energy: -140.386 Base-Backbone interact. energy: -0.572 local terms energy: -143.259121 where: bonds (distance) C4'-P energy: -25.178 bonds (distance) P-C4' energy: -27.389 flat angles C4'-P-C4' energy: -30.196 flat angles P-C4'-P energy: -19.906 tors. eta vs tors. theta energy: -40.591 Dist. restrs. and SS energy: 0.163 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 475 Temperature: 0.950000 Total energy: -472.382428 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -472.382428 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -472.702048 (E_RNA) where: Base-Base interactions energy: -320.149 where: short stacking energy: -152.236 Base-Backbone interact. energy: -0.418 local terms energy: -152.135495 where: bonds (distance) C4'-P energy: -28.299 bonds (distance) P-C4' energy: -26.056 flat angles C4'-P-C4' energy: -31.004 flat angles P-C4'-P energy: -22.516 tors. eta vs tors. theta energy: -44.261 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: 9 ===================================== Write number: 475 Temperature: 1.000000 Total energy: -451.511025 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -451.511025 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -452.665386 (E_RNA) where: Base-Base interactions energy: -309.764 where: short stacking energy: -125.985 Base-Backbone interact. energy: -0.309 local terms energy: -142.592649 where: bonds (distance) C4'-P energy: -28.805 bonds (distance) P-C4' energy: -28.988 flat angles C4'-P-C4' energy: -28.009 flat angles P-C4'-P energy: -21.438 tors. eta vs tors. theta energy: -35.352 Dist. restrs. and SS energy: 1.154 (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: 7 ===================================== Write number: 475 Temperature: 1.050000 Total energy: -448.618839 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -448.618839 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -449.176526 (E_RNA) where: Base-Base interactions energy: -299.499 where: short stacking energy: -144.169 Base-Backbone interact. energy: 0.484 local terms energy: -150.161492 where: bonds (distance) C4'-P energy: -25.930 bonds (distance) P-C4' energy: -23.799 flat angles C4'-P-C4' energy: -32.125 flat angles P-C4'-P energy: -25.076 tors. eta vs tors. theta energy: -43.231 Dist. restrs. and SS energy: 0.558 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 475 Temperature: 1.100000 Total energy: -443.663474 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -443.663474 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -443.801136 (E_RNA) where: Base-Base interactions energy: -318.246 where: short stacking energy: -145.889 Base-Backbone interact. energy: 0.469 local terms energy: -126.024229 where: bonds (distance) C4'-P energy: -23.848 bonds (distance) P-C4' energy: -19.590 flat angles C4'-P-C4' energy: -28.062 flat angles P-C4'-P energy: -17.166 tors. eta vs tors. theta energy: -37.359 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: 6, replica: 8 ===================================== Write number: 475 Temperature: 1.150000 Total energy: -387.117419 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -387.117419 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -387.172648 (E_RNA) where: Base-Base interactions energy: -265.523 where: short stacking energy: -121.054 Base-Backbone interact. energy: 0.534 local terms energy: -122.184543 where: bonds (distance) C4'-P energy: -20.155 bonds (distance) P-C4' energy: -26.715 flat angles C4'-P-C4' energy: -22.340 flat angles P-C4'-P energy: -21.654 tors. eta vs tors. theta energy: -31.320 Dist. restrs. and SS energy: 0.055 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 475 Temperature: 1.200000 Total energy: -388.702212 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -388.702212 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -390.486250 (E_RNA) where: Base-Base interactions energy: -253.152 where: short stacking energy: -113.664 Base-Backbone interact. energy: -0.012 local terms energy: -137.322966 where: bonds (distance) C4'-P energy: -25.732 bonds (distance) P-C4' energy: -28.790 flat angles C4'-P-C4' energy: -22.647 flat angles P-C4'-P energy: -19.714 tors. eta vs tors. theta energy: -40.440 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: 8, replica: 4 ===================================== Write number: 475 Temperature: 1.250000 Total energy: -375.830765 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -375.830765 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -375.912206 (E_RNA) where: Base-Base interactions energy: -264.059 where: short stacking energy: -106.909 Base-Backbone interact. energy: 1.442 local terms energy: -113.295778 where: bonds (distance) C4'-P energy: -16.616 bonds (distance) P-C4' energy: -25.299 flat angles C4'-P-C4' energy: -26.662 flat angles P-C4'-P energy: -19.608 tors. eta vs tors. theta energy: -25.111 Dist. restrs. and SS energy: 0.081 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 475 Temperature: 1.300000 Total energy: -362.230253 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -362.230253 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -364.552459 (E_RNA) where: Base-Base interactions energy: -240.561 where: short stacking energy: -110.605 Base-Backbone interact. energy: -0.166 local terms energy: -123.826257 where: bonds (distance) C4'-P energy: -17.499 bonds (distance) P-C4' energy: -28.565 flat angles C4'-P-C4' energy: -27.650 flat angles P-C4'-P energy: -19.402 tors. eta vs tors. theta energy: -30.709 Dist. restrs. and SS energy: 2.322 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 475 Temperature: 1.350000 Total energy: -343.364024 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -343.364024 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -343.519615 (E_RNA) where: Base-Base interactions energy: -238.029 where: short stacking energy: -109.583 Base-Backbone interact. energy: -0.703 local terms energy: -104.787550 where: bonds (distance) C4'-P energy: -23.981 bonds (distance) P-C4' energy: -20.069 flat angles C4'-P-C4' energy: -22.515 flat angles P-C4'-P energy: -6.536 tors. eta vs tors. theta energy: -31.687 Dist. restrs. and SS energy: 0.156 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 476 Temperature: 0.900000 Total energy: -479.033283 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -479.033283 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.072803 (E_RNA) where: Base-Base interactions energy: -332.687 where: short stacking energy: -138.749 Base-Backbone interact. energy: -0.019 local terms energy: -146.367204 where: bonds (distance) C4'-P energy: -30.199 bonds (distance) P-C4' energy: -24.000 flat angles C4'-P-C4' energy: -32.245 flat angles P-C4'-P energy: -18.829 tors. eta vs tors. theta energy: -41.095 Dist. restrs. and SS energy: 0.040 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 476 Temperature: 0.950000 Total energy: -454.508789 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -454.508789 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -454.656451 (E_RNA) where: Base-Base interactions energy: -309.470 where: short stacking energy: -143.571 Base-Backbone interact. energy: -0.572 local terms energy: -144.614156 where: bonds (distance) C4'-P energy: -28.804 bonds (distance) P-C4' energy: -19.377 flat angles C4'-P-C4' energy: -29.225 flat angles P-C4'-P energy: -22.406 tors. eta vs tors. theta energy: -44.803 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: 7 ===================================== Write number: 476 Temperature: 1.000000 Total energy: -458.202639 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -458.202639 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -458.351809 (E_RNA) where: Base-Base interactions energy: -313.362 where: short stacking energy: -140.326 Base-Backbone interact. energy: 0.720 local terms energy: -145.710640 where: bonds (distance) C4'-P energy: -20.743 bonds (distance) P-C4' energy: -29.128 flat angles C4'-P-C4' energy: -32.738 flat angles P-C4'-P energy: -21.496 tors. eta vs tors. theta energy: -41.606 Dist. restrs. and SS energy: 0.149 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 476 Temperature: 1.050000 Total energy: -453.126298 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -453.126298 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -453.301108 (E_RNA) where: Base-Base interactions energy: -301.693 where: short stacking energy: -124.929 Base-Backbone interact. energy: -0.898 local terms energy: -150.709592 where: bonds (distance) C4'-P energy: -31.880 bonds (distance) P-C4' energy: -27.760 flat angles C4'-P-C4' energy: -28.260 flat angles P-C4'-P energy: -25.183 tors. eta vs tors. theta energy: -37.627 Dist. restrs. and SS energy: 0.175 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 476 Temperature: 1.100000 Total energy: -383.177716 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -383.177716 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -383.748683 (E_RNA) where: Base-Base interactions energy: -254.851 where: short stacking energy: -122.129 Base-Backbone interact. energy: -0.237 local terms energy: -128.660899 where: bonds (distance) C4'-P energy: -22.128 bonds (distance) P-C4' energy: -22.103 flat angles C4'-P-C4' energy: -30.171 flat angles P-C4'-P energy: -20.954 tors. eta vs tors. theta energy: -33.305 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: 1 ===================================== Write number: 476 Temperature: 1.150000 Total energy: -428.662909 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -428.662909 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -428.873995 (E_RNA) where: Base-Base interactions energy: -308.173 where: short stacking energy: -125.679 Base-Backbone interact. energy: -0.701 local terms energy: -119.999428 where: bonds (distance) C4'-P energy: -20.800 bonds (distance) P-C4' energy: -17.221 flat angles C4'-P-C4' energy: -25.361 flat angles P-C4'-P energy: -18.760 tors. eta vs tors. theta energy: -37.857 Dist. restrs. and SS energy: 0.211 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 476 Temperature: 1.200000 Total energy: -409.350487 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -409.350487 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -409.448961 (E_RNA) where: Base-Base interactions energy: -282.051 where: short stacking energy: -126.109 Base-Backbone interact. energy: 1.151 local terms energy: -128.548315 where: bonds (distance) C4'-P energy: -28.637 bonds (distance) P-C4' energy: -23.089 flat angles C4'-P-C4' energy: -20.775 flat angles P-C4'-P energy: -18.337 tors. eta vs tors. theta energy: -37.711 Dist. restrs. and SS energy: 0.098 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 476 Temperature: 1.250000 Total energy: -376.377375 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -376.377375 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -378.810994 (E_RNA) where: Base-Base interactions energy: -247.353 where: short stacking energy: -112.297 Base-Backbone interact. energy: 1.953 local terms energy: -133.410814 where: bonds (distance) C4'-P energy: -25.429 bonds (distance) P-C4' energy: -28.985 flat angles C4'-P-C4' energy: -31.231 flat angles P-C4'-P energy: -14.625 tors. eta vs tors. theta energy: -33.141 Dist. restrs. and SS energy: 2.434 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 476 Temperature: 1.300000 Total energy: -410.528238 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -410.528238 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -411.032647 (E_RNA) where: Base-Base interactions energy: -277.490 where: short stacking energy: -126.103 Base-Backbone interact. energy: -0.015 local terms energy: -133.527503 where: bonds (distance) C4'-P energy: -21.458 bonds (distance) P-C4' energy: -30.864 flat angles C4'-P-C4' energy: -20.346 flat angles P-C4'-P energy: -19.002 tors. eta vs tors. theta energy: -41.856 Dist. restrs. and SS energy: 0.504 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 476 Temperature: 1.350000 Total energy: -335.204516 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -335.204516 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -335.507349 (E_RNA) where: Base-Base interactions energy: -226.821 where: short stacking energy: -102.138 Base-Backbone interact. energy: -0.380 local terms energy: -108.306708 where: bonds (distance) C4'-P energy: -20.632 bonds (distance) P-C4' energy: -22.884 flat angles C4'-P-C4' energy: -23.813 flat angles P-C4'-P energy: -14.422 tors. eta vs tors. theta energy: -26.555 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: 1, replica: 5 ===================================== Write number: 477 Temperature: 0.900000 Total energy: -466.796771 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -466.796771 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -467.063443 (E_RNA) where: Base-Base interactions energy: -318.662 where: short stacking energy: -132.484 Base-Backbone interact. energy: -0.302 local terms energy: -148.099035 where: bonds (distance) C4'-P energy: -27.475 bonds (distance) P-C4' energy: -29.189 flat angles C4'-P-C4' energy: -31.653 flat angles P-C4'-P energy: -19.952 tors. eta vs tors. theta energy: -39.830 Dist. restrs. and SS energy: 0.267 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 477 Temperature: 0.950000 Total energy: -467.478628 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -467.478628 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -467.536131 (E_RNA) where: Base-Base interactions energy: -320.141 where: short stacking energy: -152.610 Base-Backbone interact. energy: -0.161 local terms energy: -147.233721 where: bonds (distance) C4'-P energy: -21.822 bonds (distance) P-C4' energy: -29.871 flat angles C4'-P-C4' energy: -28.445 flat angles P-C4'-P energy: -22.158 tors. eta vs tors. theta energy: -44.938 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: 6 ===================================== Write number: 477 Temperature: 1.000000 Total energy: -452.794773 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -452.794773 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -453.099239 (E_RNA) where: Base-Base interactions energy: -302.213 where: short stacking energy: -137.270 Base-Backbone interact. energy: -0.172 local terms energy: -150.714405 where: bonds (distance) C4'-P energy: -29.222 bonds (distance) P-C4' energy: -24.179 flat angles C4'-P-C4' energy: -33.984 flat angles P-C4'-P energy: -20.205 tors. eta vs tors. theta energy: -43.124 Dist. restrs. and SS energy: 0.304 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 477 Temperature: 1.050000 Total energy: -447.203966 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -447.203966 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -447.643631 (E_RNA) where: Base-Base interactions energy: -308.890 where: short stacking energy: -130.224 Base-Backbone interact. energy: -0.330 local terms energy: -138.423291 where: bonds (distance) C4'-P energy: -26.741 bonds (distance) P-C4' energy: -22.423 flat angles C4'-P-C4' energy: -29.457 flat angles P-C4'-P energy: -22.227 tors. eta vs tors. theta energy: -37.575 Dist. restrs. and SS energy: 0.440 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 477 Temperature: 1.100000 Total energy: -417.696698 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -417.696698 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -418.104371 (E_RNA) where: Base-Base interactions energy: -290.780 where: short stacking energy: -130.227 Base-Backbone interact. energy: -0.288 local terms energy: -127.036285 where: bonds (distance) C4'-P energy: -25.128 bonds (distance) P-C4' energy: -21.310 flat angles C4'-P-C4' energy: -26.302 flat angles P-C4'-P energy: -14.780 tors. eta vs tors. theta energy: -39.516 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: 1 ===================================== Write number: 477 Temperature: 1.150000 Total energy: -415.893833 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -415.893833 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -416.509287 (E_RNA) where: Base-Base interactions energy: -294.867 where: short stacking energy: -140.566 Base-Backbone interact. energy: -0.683 local terms energy: -120.959163 where: bonds (distance) C4'-P energy: -14.890 bonds (distance) P-C4' energy: -23.091 flat angles C4'-P-C4' energy: -22.127 flat angles P-C4'-P energy: -19.870 tors. eta vs tors. theta energy: -40.981 Dist. restrs. and SS energy: 0.615 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 477 Temperature: 1.200000 Total energy: -355.791977 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -355.791977 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -356.072671 (E_RNA) where: Base-Base interactions energy: -228.802 where: short stacking energy: -103.152 Base-Backbone interact. energy: -0.224 local terms energy: -127.046358 where: bonds (distance) C4'-P energy: -29.862 bonds (distance) P-C4' energy: -24.534 flat angles C4'-P-C4' energy: -24.008 flat angles P-C4'-P energy: -17.405 tors. eta vs tors. theta energy: -31.239 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: 477 Temperature: 1.250000 Total energy: -418.864115 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -418.864115 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -419.252757 (E_RNA) where: Base-Base interactions energy: -280.940 where: short stacking energy: -126.671 Base-Backbone interact. energy: -0.437 local terms energy: -137.876022 where: bonds (distance) C4'-P energy: -31.201 bonds (distance) P-C4' energy: -22.761 flat angles C4'-P-C4' energy: -23.685 flat angles P-C4'-P energy: -18.812 tors. eta vs tors. theta energy: -41.417 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: 4 ===================================== Write number: 477 Temperature: 1.300000 Total energy: -351.919537 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -351.919537 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -352.625066 (E_RNA) where: Base-Base interactions energy: -232.337 where: short stacking energy: -107.154 Base-Backbone interact. energy: -0.426 local terms energy: -119.861791 where: bonds (distance) C4'-P energy: -24.605 bonds (distance) P-C4' energy: -30.370 flat angles C4'-P-C4' energy: -22.665 flat angles P-C4'-P energy: -13.594 tors. eta vs tors. theta energy: -28.627 Dist. restrs. and SS energy: 0.706 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 477 Temperature: 1.350000 Total energy: -346.284002 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -346.284002 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -346.643339 (E_RNA) where: Base-Base interactions energy: -224.589 where: short stacking energy: -103.692 Base-Backbone interact. energy: -0.356 local terms energy: -121.698104 where: bonds (distance) C4'-P energy: -23.823 bonds (distance) P-C4' energy: -23.830 flat angles C4'-P-C4' energy: -23.858 flat angles P-C4'-P energy: -19.550 tors. eta vs tors. theta energy: -30.637 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: 7 ===================================== Write number: 478 Temperature: 0.900000 Total energy: -475.340375 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -475.340375 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -475.590399 (E_RNA) where: Base-Base interactions energy: -319.524 where: short stacking energy: -152.908 Base-Backbone interact. energy: -0.127 local terms energy: -155.939707 where: bonds (distance) C4'-P energy: -27.413 bonds (distance) P-C4' energy: -31.471 flat angles C4'-P-C4' energy: -32.176 flat angles P-C4'-P energy: -22.514 tors. eta vs tors. theta energy: -42.365 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: 478 Temperature: 0.950000 Total energy: -464.249383 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -464.249383 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -464.311434 (E_RNA) where: Base-Base interactions energy: -322.249 where: short stacking energy: -135.215 Base-Backbone interact. energy: -0.161 local terms energy: -141.902221 where: bonds (distance) C4'-P energy: -28.476 bonds (distance) P-C4' energy: -22.902 flat angles C4'-P-C4' energy: -28.682 flat angles P-C4'-P energy: -23.861 tors. eta vs tors. theta energy: -37.982 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: 9 ===================================== Write number: 478 Temperature: 1.000000 Total energy: -453.247014 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -453.247014 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -453.761459 (E_RNA) where: Base-Base interactions energy: -317.506 where: short stacking energy: -137.785 Base-Backbone interact. energy: -0.322 local terms energy: -135.932506 where: bonds (distance) C4'-P energy: -25.504 bonds (distance) P-C4' energy: -25.266 flat angles C4'-P-C4' energy: -26.203 flat angles P-C4'-P energy: -17.552 tors. eta vs tors. theta energy: -41.407 Dist. restrs. and SS energy: 0.514 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 478 Temperature: 1.050000 Total energy: -440.701808 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -440.701808 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -440.793283 (E_RNA) where: Base-Base interactions energy: -290.566 where: short stacking energy: -140.336 Base-Backbone interact. energy: -0.020 local terms energy: -150.206761 where: bonds (distance) C4'-P energy: -25.415 bonds (distance) P-C4' energy: -25.816 flat angles C4'-P-C4' energy: -33.066 flat angles P-C4'-P energy: -24.246 tors. eta vs tors. theta energy: -41.663 Dist. restrs. and SS energy: 0.091 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 478 Temperature: 1.100000 Total energy: -418.371821 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -418.371821 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -418.705267 (E_RNA) where: Base-Base interactions energy: -290.027 where: short stacking energy: -135.959 Base-Backbone interact. energy: -0.045 local terms energy: -128.632998 where: bonds (distance) C4'-P energy: -18.372 bonds (distance) P-C4' energy: -24.368 flat angles C4'-P-C4' energy: -27.966 flat angles P-C4'-P energy: -17.408 tors. eta vs tors. theta energy: -40.518 Dist. restrs. and SS energy: 0.333 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 478 Temperature: 1.150000 Total energy: -426.622036 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -426.622036 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -426.719847 (E_RNA) where: Base-Base interactions energy: -291.589 where: short stacking energy: -124.933 Base-Backbone interact. energy: -0.457 local terms energy: -134.673545 where: bonds (distance) C4'-P energy: -27.984 bonds (distance) P-C4' energy: -24.439 flat angles C4'-P-C4' energy: -27.551 flat angles P-C4'-P energy: -13.756 tors. eta vs tors. theta energy: -40.943 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: 3 ===================================== Write number: 478 Temperature: 1.200000 Total energy: -391.703910 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -391.703910 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -391.723802 (E_RNA) where: Base-Base interactions energy: -273.745 where: short stacking energy: -119.397 Base-Backbone interact. energy: -0.682 local terms energy: -117.296477 where: bonds (distance) C4'-P energy: -18.310 bonds (distance) P-C4' energy: -22.397 flat angles C4'-P-C4' energy: -26.069 flat angles P-C4'-P energy: -18.843 tors. eta vs tors. theta energy: -31.678 Dist. restrs. and SS energy: 0.020 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 478 Temperature: 1.250000 Total energy: -368.532138 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -368.532138 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -369.192390 (E_RNA) where: Base-Base interactions energy: -246.797 where: short stacking energy: -115.406 Base-Backbone interact. energy: -0.233 local terms energy: -122.162548 where: bonds (distance) C4'-P energy: -26.295 bonds (distance) P-C4' energy: -25.550 flat angles C4'-P-C4' energy: -25.894 flat angles P-C4'-P energy: -14.003 tors. eta vs tors. theta energy: -30.421 Dist. restrs. and SS energy: 0.660 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 478 Temperature: 1.300000 Total energy: -349.806942 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -349.806942 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -350.315282 (E_RNA) where: Base-Base interactions energy: -223.653 where: short stacking energy: -104.151 Base-Backbone interact. energy: -0.455 local terms energy: -126.207184 where: bonds (distance) C4'-P energy: -24.557 bonds (distance) P-C4' energy: -22.868 flat angles C4'-P-C4' energy: -24.879 flat angles P-C4'-P energy: -17.350 tors. eta vs tors. theta energy: -36.554 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: 10, replica: 2 ===================================== Write number: 478 Temperature: 1.350000 Total energy: -359.678633 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -359.678633 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -360.519589 (E_RNA) where: Base-Base interactions energy: -245.670 where: short stacking energy: -113.389 Base-Backbone interact. energy: -0.823 local terms energy: -114.027278 where: bonds (distance) C4'-P energy: -16.939 bonds (distance) P-C4' energy: -23.110 flat angles C4'-P-C4' energy: -24.391 flat angles P-C4'-P energy: -13.467 tors. eta vs tors. theta energy: -36.120 Dist. restrs. and SS energy: 0.841 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 479 Temperature: 0.900000 Total energy: -472.730759 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -472.730759 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -473.016455 (E_RNA) where: Base-Base interactions energy: -315.912 where: short stacking energy: -156.431 Base-Backbone interact. energy: -0.008 local terms energy: -157.096583 where: bonds (distance) C4'-P energy: -28.603 bonds (distance) P-C4' energy: -29.708 flat angles C4'-P-C4' energy: -30.276 flat angles P-C4'-P energy: -22.595 tors. eta vs tors. theta energy: -45.915 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: 479 Temperature: 0.950000 Total energy: -479.070409 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -479.070409 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.329181 (E_RNA) where: Base-Base interactions energy: -333.449 where: short stacking energy: -140.902 Base-Backbone interact. energy: -0.989 local terms energy: -144.891155 where: bonds (distance) C4'-P energy: -31.819 bonds (distance) P-C4' energy: -25.496 flat angles C4'-P-C4' energy: -30.091 flat angles P-C4'-P energy: -17.949 tors. eta vs tors. theta energy: -39.537 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: 3, replica: 9 ===================================== Write number: 479 Temperature: 1.000000 Total energy: -452.962142 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -452.962142 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -452.974192 (E_RNA) where: Base-Base interactions energy: -319.008 where: short stacking energy: -132.900 Base-Backbone interact. energy: -0.628 local terms energy: -133.338449 where: bonds (distance) C4'-P energy: -23.880 bonds (distance) P-C4' energy: -26.949 flat angles C4'-P-C4' energy: -29.261 flat angles P-C4'-P energy: -14.621 tors. eta vs tors. theta energy: -38.627 Dist. restrs. and SS energy: 0.012 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 479 Temperature: 1.050000 Total energy: -454.106068 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -454.106068 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -454.331901 (E_RNA) where: Base-Base interactions energy: -306.571 where: short stacking energy: -142.681 Base-Backbone interact. energy: -0.667 local terms energy: -147.094707 where: bonds (distance) C4'-P energy: -28.221 bonds (distance) P-C4' energy: -28.098 flat angles C4'-P-C4' energy: -26.668 flat angles P-C4'-P energy: -23.050 tors. eta vs tors. theta energy: -41.058 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: 1 ===================================== Write number: 479 Temperature: 1.100000 Total energy: -433.669773 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -433.669773 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -434.259782 (E_RNA) where: Base-Base interactions energy: -307.813 where: short stacking energy: -131.219 Base-Backbone interact. energy: -0.394 local terms energy: -126.053041 where: bonds (distance) C4'-P energy: -23.936 bonds (distance) P-C4' energy: -23.639 flat angles C4'-P-C4' energy: -23.541 flat angles P-C4'-P energy: -15.664 tors. eta vs tors. theta energy: -39.272 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: 6, replica: 8 ===================================== Write number: 479 Temperature: 1.150000 Total energy: -439.209109 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -439.209109 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -439.678660 (E_RNA) where: Base-Base interactions energy: -304.627 where: short stacking energy: -126.082 Base-Backbone interact. energy: 0.039 local terms energy: -135.091377 where: bonds (distance) C4'-P energy: -22.176 bonds (distance) P-C4' energy: -29.959 flat angles C4'-P-C4' energy: -27.451 flat angles P-C4'-P energy: -17.890 tors. eta vs tors. theta energy: -37.616 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: 3 ===================================== Write number: 479 Temperature: 1.200000 Total energy: -389.587287 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -389.587287 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -391.584433 (E_RNA) where: Base-Base interactions energy: -270.194 where: short stacking energy: -117.291 Base-Backbone interact. energy: -0.217 local terms energy: -121.172868 where: bonds (distance) C4'-P energy: -19.994 bonds (distance) P-C4' energy: -25.631 flat angles C4'-P-C4' energy: -28.594 flat angles P-C4'-P energy: -18.007 tors. eta vs tors. theta energy: -28.946 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: 8, replica: 4 ===================================== Write number: 479 Temperature: 1.250000 Total energy: -360.250466 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -360.250466 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -360.566212 (E_RNA) where: Base-Base interactions energy: -236.011 where: short stacking energy: -115.110 Base-Backbone interact. energy: -0.481 local terms energy: -124.073516 where: bonds (distance) C4'-P energy: -25.781 bonds (distance) P-C4' energy: -19.579 flat angles C4'-P-C4' energy: -25.808 flat angles P-C4'-P energy: -17.507 tors. eta vs tors. theta energy: -35.399 Dist. restrs. and SS energy: 0.316 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 479 Temperature: 1.300000 Total energy: -356.909631 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -356.909631 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -357.228532 (E_RNA) where: Base-Base interactions energy: -241.827 where: short stacking energy: -113.425 Base-Backbone interact. energy: -0.922 local terms energy: -114.480043 where: bonds (distance) C4'-P energy: -24.907 bonds (distance) P-C4' energy: -26.990 flat angles C4'-P-C4' energy: -23.239 flat angles P-C4'-P energy: -8.881 tors. eta vs tors. theta energy: -30.463 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: 2 ===================================== Write number: 479 Temperature: 1.350000 Total energy: -351.829451 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -351.829451 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -352.510661 (E_RNA) where: Base-Base interactions energy: -228.299 where: short stacking energy: -99.259 Base-Backbone interact. energy: -0.079 local terms energy: -124.132959 where: bonds (distance) C4'-P energy: -22.730 bonds (distance) P-C4' energy: -30.237 flat angles C4'-P-C4' energy: -21.506 flat angles P-C4'-P energy: -18.579 tors. eta vs tors. theta energy: -31.082 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: 1, replica: 7 ===================================== Write number: 480 Temperature: 0.900000 Total energy: -464.958883 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -464.958883 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -465.056648 (E_RNA) where: Base-Base interactions energy: -313.225 where: short stacking energy: -152.507 Base-Backbone interact. energy: -0.003 local terms energy: -151.828258 where: bonds (distance) C4'-P energy: -26.797 bonds (distance) P-C4' energy: -25.200 flat angles C4'-P-C4' energy: -31.720 flat angles P-C4'-P energy: -21.457 tors. eta vs tors. theta energy: -46.655 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: 480 Temperature: 0.950000 Total energy: -463.786564 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -463.786564 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -463.913238 (E_RNA) where: Base-Base interactions energy: -319.542 where: short stacking energy: -131.591 Base-Backbone interact. energy: -0.086 local terms energy: -144.285069 where: bonds (distance) C4'-P energy: -27.700 bonds (distance) P-C4' energy: -29.506 flat angles C4'-P-C4' energy: -28.246 flat angles P-C4'-P energy: -23.248 tors. eta vs tors. theta energy: -35.585 Dist. restrs. and SS energy: 0.127 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 480 Temperature: 1.000000 Total energy: -447.295792 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -447.295792 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -447.998391 (E_RNA) where: Base-Base interactions energy: -303.487 where: short stacking energy: -141.278 Base-Backbone interact. energy: -0.183 local terms energy: -144.328380 where: bonds (distance) C4'-P energy: -24.686 bonds (distance) P-C4' energy: -27.364 flat angles C4'-P-C4' energy: -30.169 flat angles P-C4'-P energy: -21.068 tors. eta vs tors. theta energy: -41.041 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: 4, replica: 9 ===================================== Write number: 480 Temperature: 1.050000 Total energy: -455.638172 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -455.638172 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -455.940390 (E_RNA) where: Base-Base interactions energy: -317.816 where: short stacking energy: -139.117 Base-Backbone interact. energy: -0.502 local terms energy: -137.622431 where: bonds (distance) C4'-P energy: -26.685 bonds (distance) P-C4' energy: -24.998 flat angles C4'-P-C4' energy: -27.286 flat angles P-C4'-P energy: -21.094 tors. eta vs tors. theta energy: -37.560 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: 5, replica: 8 ===================================== Write number: 480 Temperature: 1.100000 Total energy: -458.683710 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -458.683710 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -458.756505 (E_RNA) where: Base-Base interactions energy: -314.965 where: short stacking energy: -131.192 Base-Backbone interact. energy: -0.646 local terms energy: -143.145826 where: bonds (distance) C4'-P energy: -26.872 bonds (distance) P-C4' energy: -28.596 flat angles C4'-P-C4' energy: -26.570 flat angles P-C4'-P energy: -24.745 tors. eta vs tors. theta energy: -36.362 Dist. restrs. and SS energy: 0.073 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 480 Temperature: 1.150000 Total energy: -427.066673 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -427.066673 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -427.316385 (E_RNA) where: Base-Base interactions energy: -295.793 where: short stacking energy: -128.323 Base-Backbone interact. energy: -0.100 local terms energy: -131.423108 where: bonds (distance) C4'-P energy: -26.519 bonds (distance) P-C4' energy: -24.039 flat angles C4'-P-C4' energy: -26.220 flat angles P-C4'-P energy: -17.461 tors. eta vs tors. theta energy: -37.183 Dist. restrs. and SS energy: 0.250 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 480 Temperature: 1.200000 Total energy: -397.480308 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -397.480308 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -398.456610 (E_RNA) where: Base-Base interactions energy: -276.452 where: short stacking energy: -120.842 Base-Backbone interact. energy: -1.240 local terms energy: -120.764747 where: bonds (distance) C4'-P energy: -25.030 bonds (distance) P-C4' energy: -21.181 flat angles C4'-P-C4' energy: -28.214 flat angles P-C4'-P energy: -16.815 tors. eta vs tors. theta energy: -29.525 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: 4 ===================================== Write number: 480 Temperature: 1.250000 Total energy: -388.857199 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -388.857199 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -388.912316 (E_RNA) where: Base-Base interactions energy: -265.252 where: short stacking energy: -125.008 Base-Backbone interact. energy: 0.022 local terms energy: -123.682355 where: bonds (distance) C4'-P energy: -24.490 bonds (distance) P-C4' energy: -17.575 flat angles C4'-P-C4' energy: -26.916 flat angles P-C4'-P energy: -15.443 tors. eta vs tors. theta energy: -39.258 Dist. restrs. and SS energy: 0.055 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 480 Temperature: 1.300000 Total energy: -362.043649 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -362.043649 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -362.312818 (E_RNA) where: Base-Base interactions energy: -231.623 where: short stacking energy: -105.183 Base-Backbone interact. energy: 0.721 local terms energy: -131.410888 where: bonds (distance) C4'-P energy: -26.746 bonds (distance) P-C4' energy: -29.903 flat angles C4'-P-C4' energy: -29.964 flat angles P-C4'-P energy: -17.623 tors. eta vs tors. theta energy: -27.175 Dist. restrs. and SS energy: 0.269 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 480 Temperature: 1.350000 Total energy: -342.351480 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -342.351480 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -342.580515 (E_RNA) where: Base-Base interactions energy: -225.602 where: short stacking energy: -96.369 Base-Backbone interact. energy: -0.778 local terms energy: -116.201472 where: bonds (distance) C4'-P energy: -21.545 bonds (distance) P-C4' energy: -26.015 flat angles C4'-P-C4' energy: -21.224 flat angles P-C4'-P energy: -24.738 tors. eta vs tors. theta energy: -22.680 Dist. restrs. and SS energy: 0.229 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 481 Temperature: 0.900000 Total energy: -466.611130 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -466.611130 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -467.812307 (E_RNA) where: Base-Base interactions energy: -318.717 where: short stacking energy: -149.472 Base-Backbone interact. energy: -0.244 local terms energy: -148.851701 where: bonds (distance) C4'-P energy: -29.893 bonds (distance) P-C4' energy: -25.225 flat angles C4'-P-C4' energy: -29.485 flat angles P-C4'-P energy: -20.666 tors. eta vs tors. theta energy: -43.582 Dist. restrs. and SS energy: 1.201 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 481 Temperature: 0.950000 Total energy: -467.521101 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -467.521101 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -467.907539 (E_RNA) where: Base-Base interactions energy: -324.489 where: short stacking energy: -135.866 Base-Backbone interact. energy: -0.467 local terms energy: -142.951619 where: bonds (distance) C4'-P energy: -29.434 bonds (distance) P-C4' energy: -23.613 flat angles C4'-P-C4' energy: -28.574 flat angles P-C4'-P energy: -23.188 tors. eta vs tors. theta energy: -38.142 Dist. restrs. and SS energy: 0.386 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 481 Temperature: 1.000000 Total energy: -448.804426 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -448.804426 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -449.777688 (E_RNA) where: Base-Base interactions energy: -309.957 where: short stacking energy: -116.503 Base-Backbone interact. energy: -0.572 local terms energy: -139.248382 where: bonds (distance) C4'-P energy: -21.231 bonds (distance) P-C4' energy: -29.245 flat angles C4'-P-C4' energy: -30.745 flat angles P-C4'-P energy: -21.193 tors. eta vs tors. theta energy: -36.834 Dist. restrs. and SS energy: 0.973 (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: 9 ===================================== Write number: 481 Temperature: 1.050000 Total energy: -447.402160 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -447.402160 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -447.677011 (E_RNA) where: Base-Base interactions energy: -308.499 where: short stacking energy: -129.470 Base-Backbone interact. energy: -0.637 local terms energy: -138.540650 where: bonds (distance) C4'-P energy: -25.646 bonds (distance) P-C4' energy: -26.134 flat angles C4'-P-C4' energy: -29.103 flat angles P-C4'-P energy: -19.984 tors. eta vs tors. theta energy: -37.673 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: 5, replica: 8 ===================================== Write number: 481 Temperature: 1.100000 Total energy: -403.314892 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -403.314892 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -403.585057 (E_RNA) where: Base-Base interactions energy: -269.917 where: short stacking energy: -115.584 Base-Backbone interact. energy: -0.051 local terms energy: -133.617860 where: bonds (distance) C4'-P energy: -24.453 bonds (distance) P-C4' energy: -33.057 flat angles C4'-P-C4' energy: -26.199 flat angles P-C4'-P energy: -18.705 tors. eta vs tors. theta energy: -31.204 Dist. restrs. and SS energy: 0.270 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 481 Temperature: 1.150000 Total energy: -431.157127 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -431.157127 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -431.403147 (E_RNA) where: Base-Base interactions energy: -289.318 where: short stacking energy: -141.905 Base-Backbone interact. energy: -0.008 local terms energy: -142.077153 where: bonds (distance) C4'-P energy: -17.850 bonds (distance) P-C4' energy: -27.819 flat angles C4'-P-C4' energy: -28.708 flat angles P-C4'-P energy: -22.165 tors. eta vs tors. theta energy: -45.535 Dist. restrs. and SS energy: 0.246 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 481 Temperature: 1.200000 Total energy: -382.293724 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -382.293724 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -382.685209 (E_RNA) where: Base-Base interactions energy: -268.825 where: short stacking energy: -124.205 Base-Backbone interact. energy: -0.048 local terms energy: -113.811511 where: bonds (distance) C4'-P energy: -11.004 bonds (distance) P-C4' energy: -19.781 flat angles C4'-P-C4' energy: -26.171 flat angles P-C4'-P energy: -20.277 tors. eta vs tors. theta energy: -36.579 Dist. restrs. and SS energy: 0.391 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 481 Temperature: 1.250000 Total energy: -379.079520 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -379.079520 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -379.369926 (E_RNA) where: Base-Base interactions energy: -249.146 where: short stacking energy: -114.315 Base-Backbone interact. energy: -0.374 local terms energy: -129.850019 where: bonds (distance) C4'-P energy: -19.466 bonds (distance) P-C4' energy: -24.219 flat angles C4'-P-C4' energy: -28.940 flat angles P-C4'-P energy: -21.577 tors. eta vs tors. theta energy: -35.649 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: 2 ===================================== Write number: 481 Temperature: 1.300000 Total energy: -347.104981 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -347.104981 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -349.273757 (E_RNA) where: Base-Base interactions energy: -222.762 where: short stacking energy: -96.115 Base-Backbone interact. energy: -0.064 local terms energy: -126.447617 where: bonds (distance) C4'-P energy: -23.839 bonds (distance) P-C4' energy: -27.526 flat angles C4'-P-C4' energy: -27.268 flat angles P-C4'-P energy: -16.241 tors. eta vs tors. theta energy: -31.574 Dist. restrs. and SS energy: 2.169 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 481 Temperature: 1.350000 Total energy: -350.216750 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -350.216750 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -350.757675 (E_RNA) where: Base-Base interactions energy: -231.499 where: short stacking energy: -101.842 Base-Backbone interact. energy: -0.141 local terms energy: -119.117472 where: bonds (distance) C4'-P energy: -23.759 bonds (distance) P-C4' energy: -21.438 flat angles C4'-P-C4' energy: -26.044 flat angles P-C4'-P energy: -17.950 tors. eta vs tors. theta energy: -29.927 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: 1, replica: 5 ===================================== Write number: 482 Temperature: 0.900000 Total energy: -472.842230 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -472.842230 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -472.955967 (E_RNA) where: Base-Base interactions energy: -333.874 where: short stacking energy: -141.124 Base-Backbone interact. energy: -0.423 local terms energy: -138.659001 where: bonds (distance) C4'-P energy: -27.560 bonds (distance) P-C4' energy: -25.050 flat angles C4'-P-C4' energy: -30.264 flat angles P-C4'-P energy: -18.533 tors. eta vs tors. theta energy: -37.252 Dist. restrs. and SS energy: 0.114 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 482 Temperature: 0.950000 Total energy: -455.564587 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -455.564587 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -457.054947 (E_RNA) where: Base-Base interactions energy: -314.525 where: short stacking energy: -147.103 Base-Backbone interact. energy: -0.152 local terms energy: -142.378221 where: bonds (distance) C4'-P energy: -23.546 bonds (distance) P-C4' energy: -26.496 flat angles C4'-P-C4' energy: -29.139 flat angles P-C4'-P energy: -21.408 tors. eta vs tors. theta energy: -41.789 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: 3, replica: 6 ===================================== Write number: 482 Temperature: 1.000000 Total energy: -458.712534 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -458.712534 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -458.877306 (E_RNA) where: Base-Base interactions energy: -312.455 where: short stacking energy: -138.003 Base-Backbone interact. energy: -0.230 local terms energy: -146.192420 where: bonds (distance) C4'-P energy: -21.948 bonds (distance) P-C4' energy: -29.609 flat angles C4'-P-C4' energy: -29.668 flat angles P-C4'-P energy: -21.027 tors. eta vs tors. theta energy: -43.941 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: 9 ===================================== Write number: 482 Temperature: 1.050000 Total energy: -451.406840 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -451.406840 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -451.710109 (E_RNA) where: Base-Base interactions energy: -309.537 where: short stacking energy: -133.239 Base-Backbone interact. energy: -0.620 local terms energy: -141.553353 where: bonds (distance) C4'-P energy: -26.233 bonds (distance) P-C4' energy: -24.843 flat angles C4'-P-C4' energy: -29.097 flat angles P-C4'-P energy: -24.464 tors. eta vs tors. theta energy: -36.917 Dist. restrs. and SS energy: 0.303 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 482 Temperature: 1.100000 Total energy: -433.055796 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -433.055796 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -435.982649 (E_RNA) where: Base-Base interactions energy: -295.144 where: short stacking energy: -142.357 Base-Backbone interact. energy: 0.678 local terms energy: -141.516770 where: bonds (distance) C4'-P energy: -16.235 bonds (distance) P-C4' energy: -23.257 flat angles C4'-P-C4' energy: -34.105 flat angles P-C4'-P energy: -24.149 tors. eta vs tors. theta energy: -43.771 Dist. restrs. and SS energy: 2.927 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 482 Temperature: 1.150000 Total energy: -418.547061 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -418.547061 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -418.595395 (E_RNA) where: Base-Base interactions energy: -276.915 where: short stacking energy: -126.497 Base-Backbone interact. energy: -0.153 local terms energy: -141.527234 where: bonds (distance) C4'-P energy: -28.294 bonds (distance) P-C4' energy: -26.618 flat angles C4'-P-C4' energy: -30.823 flat angles P-C4'-P energy: -19.277 tors. eta vs tors. theta energy: -36.516 Dist. restrs. and SS energy: 0.048 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 482 Temperature: 1.200000 Total energy: -408.821165 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -408.821165 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -409.303947 (E_RNA) where: Base-Base interactions energy: -274.112 where: short stacking energy: -135.803 Base-Backbone interact. energy: -0.369 local terms energy: -134.822690 where: bonds (distance) C4'-P energy: -27.262 bonds (distance) P-C4' energy: -28.315 flat angles C4'-P-C4' energy: -25.385 flat angles P-C4'-P energy: -14.470 tors. eta vs tors. theta energy: -39.390 Dist. restrs. and SS energy: 0.483 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 482 Temperature: 1.250000 Total energy: -378.621159 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -378.621159 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -379.317467 (E_RNA) where: Base-Base interactions energy: -266.138 where: short stacking energy: -119.655 Base-Backbone interact. energy: 0.256 local terms energy: -113.435117 where: bonds (distance) C4'-P energy: -21.671 bonds (distance) P-C4' energy: -21.054 flat angles C4'-P-C4' energy: -22.591 flat angles P-C4'-P energy: -13.216 tors. eta vs tors. theta energy: -34.903 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: 10 ===================================== Write number: 482 Temperature: 1.300000 Total energy: -356.445900 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -356.445900 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -357.864634 (E_RNA) where: Base-Base interactions energy: -235.488 where: short stacking energy: -100.373 Base-Backbone interact. energy: -0.858 local terms energy: -121.517901 where: bonds (distance) C4'-P energy: -20.031 bonds (distance) P-C4' energy: -28.143 flat angles C4'-P-C4' energy: -28.708 flat angles P-C4'-P energy: -17.412 tors. eta vs tors. theta energy: -27.223 Dist. restrs. and SS energy: 1.419 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 482 Temperature: 1.350000 Total energy: -356.292123 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -356.292123 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -356.559149 (E_RNA) where: Base-Base interactions energy: -245.031 where: short stacking energy: -102.941 Base-Backbone interact. energy: -0.184 local terms energy: -111.343812 where: bonds (distance) C4'-P energy: -12.430 bonds (distance) P-C4' energy: -22.148 flat angles C4'-P-C4' energy: -28.012 flat angles P-C4'-P energy: -19.569 tors. eta vs tors. theta energy: -29.185 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: 5 ===================================== Write number: 483 Temperature: 0.900000 Total energy: -471.156818 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -471.156818 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -471.346201 (E_RNA) where: Base-Base interactions energy: -318.615 where: short stacking energy: -137.671 Base-Backbone interact. energy: -0.227 local terms energy: -152.503603 where: bonds (distance) C4'-P energy: -27.306 bonds (distance) P-C4' energy: -27.586 flat angles C4'-P-C4' energy: -34.650 flat angles P-C4'-P energy: -22.425 tors. eta vs tors. theta energy: -40.537 Dist. restrs. and SS energy: 0.189 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 483 Temperature: 0.950000 Total energy: -445.904405 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -445.904405 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -446.036075 (E_RNA) where: Base-Base interactions energy: -300.422 where: short stacking energy: -127.296 Base-Backbone interact. energy: -0.579 local terms energy: -145.034465 where: bonds (distance) C4'-P energy: -29.987 bonds (distance) P-C4' energy: -25.984 flat angles C4'-P-C4' energy: -27.060 flat angles P-C4'-P energy: -23.170 tors. eta vs tors. theta energy: -38.834 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: 483 Temperature: 1.000000 Total energy: -461.438863 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -461.438863 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -463.398843 (E_RNA) where: Base-Base interactions energy: -317.353 where: short stacking energy: -143.493 Base-Backbone interact. energy: -0.103 local terms energy: -145.943504 where: bonds (distance) C4'-P energy: -23.984 bonds (distance) P-C4' energy: -27.901 flat angles C4'-P-C4' energy: -31.698 flat angles P-C4'-P energy: -18.408 tors. eta vs tors. theta energy: -43.952 Dist. restrs. and SS energy: 1.960 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 483 Temperature: 1.050000 Total energy: -463.597668 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -463.597668 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -463.941738 (E_RNA) where: Base-Base interactions energy: -330.330 where: short stacking energy: -136.379 Base-Backbone interact. energy: -0.110 local terms energy: -133.501265 where: bonds (distance) C4'-P energy: -24.303 bonds (distance) P-C4' energy: -22.286 flat angles C4'-P-C4' energy: -26.006 flat angles P-C4'-P energy: -21.555 tors. eta vs tors. theta energy: -39.351 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: 5, replica: 1 ===================================== Write number: 483 Temperature: 1.100000 Total energy: -420.446120 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -420.446120 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -422.643142 (E_RNA) where: Base-Base interactions energy: -289.512 where: short stacking energy: -124.119 Base-Backbone interact. energy: -0.287 local terms energy: -132.844429 where: bonds (distance) C4'-P energy: -22.866 bonds (distance) P-C4' energy: -25.221 flat angles C4'-P-C4' energy: -25.335 flat angles P-C4'-P energy: -17.171 tors. eta vs tors. theta energy: -42.251 Dist. restrs. and SS energy: 2.197 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 483 Temperature: 1.150000 Total energy: -407.764090 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -407.764090 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -407.926534 (E_RNA) where: Base-Base interactions energy: -271.572 where: short stacking energy: -131.568 Base-Backbone interact. energy: -0.070 local terms energy: -136.284437 where: bonds (distance) C4'-P energy: -23.071 bonds (distance) P-C4' energy: -24.951 flat angles C4'-P-C4' energy: -30.588 flat angles P-C4'-P energy: -16.660 tors. eta vs tors. theta energy: -41.013 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: 4 ===================================== Write number: 483 Temperature: 1.200000 Total energy: -381.276098 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -381.276098 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -381.360605 (E_RNA) where: Base-Base interactions energy: -256.503 where: short stacking energy: -107.687 Base-Backbone interact. energy: -0.369 local terms energy: -124.489056 where: bonds (distance) C4'-P energy: -27.028 bonds (distance) P-C4' energy: -23.640 flat angles C4'-P-C4' energy: -24.570 flat angles P-C4'-P energy: -17.208 tors. eta vs tors. theta energy: -32.044 Dist. restrs. and SS energy: 0.085 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 483 Temperature: 1.250000 Total energy: -377.925915 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -377.925915 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -380.262724 (E_RNA) where: Base-Base interactions energy: -248.077 where: short stacking energy: -111.982 Base-Backbone interact. energy: -0.687 local terms energy: -131.498131 where: bonds (distance) C4'-P energy: -21.543 bonds (distance) P-C4' energy: -24.462 flat angles C4'-P-C4' energy: -28.542 flat angles P-C4'-P energy: -20.374 tors. eta vs tors. theta energy: -36.577 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: 9, replica: 10 ===================================== Write number: 483 Temperature: 1.300000 Total energy: -356.276095 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -356.276095 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -356.614264 (E_RNA) where: Base-Base interactions energy: -239.200 where: short stacking energy: -112.214 Base-Backbone interact. energy: -0.671 local terms energy: -116.743880 where: bonds (distance) C4'-P energy: -24.461 bonds (distance) P-C4' energy: -22.744 flat angles C4'-P-C4' energy: -25.408 flat angles P-C4'-P energy: -15.845 tors. eta vs tors. theta energy: -28.286 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: 2 ===================================== Write number: 483 Temperature: 1.350000 Total energy: -334.435736 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -334.435736 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -334.610487 (E_RNA) where: Base-Base interactions energy: -228.026 where: short stacking energy: -100.294 Base-Backbone interact. energy: -0.801 local terms energy: -105.782996 where: bonds (distance) C4'-P energy: -19.460 bonds (distance) P-C4' energy: -20.048 flat angles C4'-P-C4' energy: -24.112 flat angles P-C4'-P energy: -14.783 tors. eta vs tors. theta energy: -27.379 Dist. restrs. and SS energy: 0.175 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 484 Temperature: 0.900000 Total energy: -466.174880 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -466.174880 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -466.184438 (E_RNA) where: Base-Base interactions energy: -326.644 where: short stacking energy: -139.127 Base-Backbone interact. energy: 0.240 local terms energy: -139.779625 where: bonds (distance) C4'-P energy: -26.892 bonds (distance) P-C4' energy: -25.101 flat angles C4'-P-C4' energy: -29.110 flat angles P-C4'-P energy: -21.757 tors. eta vs tors. theta energy: -36.920 Dist. restrs. and SS energy: 0.010 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 484 Temperature: 0.950000 Total energy: -454.840063 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -454.840063 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -454.948772 (E_RNA) where: Base-Base interactions energy: -315.210 where: short stacking energy: -130.833 Base-Backbone interact. energy: 1.490 local terms energy: -141.228502 where: bonds (distance) C4'-P energy: -28.841 bonds (distance) P-C4' energy: -27.035 flat angles C4'-P-C4' energy: -30.473 flat angles P-C4'-P energy: -20.067 tors. eta vs tors. theta energy: -34.813 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: 7 ===================================== Write number: 484 Temperature: 1.000000 Total energy: -445.612282 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -445.612282 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -446.706024 (E_RNA) where: Base-Base interactions energy: -304.951 where: short stacking energy: -138.071 Base-Backbone interact. energy: -0.469 local terms energy: -141.286692 where: bonds (distance) C4'-P energy: -24.804 bonds (distance) P-C4' energy: -25.858 flat angles C4'-P-C4' energy: -27.465 flat angles P-C4'-P energy: -24.816 tors. eta vs tors. theta energy: -38.343 Dist. restrs. and SS energy: 1.094 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 484 Temperature: 1.050000 Total energy: -442.322467 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -442.322467 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -442.793233 (E_RNA) where: Base-Base interactions energy: -296.039 where: short stacking energy: -126.461 Base-Backbone interact. energy: -0.105 local terms energy: -146.648664 where: bonds (distance) C4'-P energy: -31.822 bonds (distance) P-C4' energy: -24.880 flat angles C4'-P-C4' energy: -28.156 flat angles P-C4'-P energy: -24.304 tors. eta vs tors. theta energy: -37.486 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: 5, replica: 8 ===================================== Write number: 484 Temperature: 1.100000 Total energy: -390.976079 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -390.976079 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -391.324744 (E_RNA) where: Base-Base interactions energy: -266.557 where: short stacking energy: -116.160 Base-Backbone interact. energy: -0.422 local terms energy: -124.345987 where: bonds (distance) C4'-P energy: -23.927 bonds (distance) P-C4' energy: -27.008 flat angles C4'-P-C4' energy: -26.929 flat angles P-C4'-P energy: -18.428 tors. eta vs tors. theta energy: -28.054 Dist. restrs. and SS energy: 0.349 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 484 Temperature: 1.150000 Total energy: -407.962606 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -407.962606 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -408.511239 (E_RNA) where: Base-Base interactions energy: -260.486 where: short stacking energy: -118.520 Base-Backbone interact. energy: -0.077 local terms energy: -147.948803 where: bonds (distance) C4'-P energy: -28.800 bonds (distance) P-C4' energy: -27.534 flat angles C4'-P-C4' energy: -30.507 flat angles P-C4'-P energy: -20.066 tors. eta vs tors. theta energy: -41.042 Dist. restrs. and SS energy: 0.549 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 484 Temperature: 1.200000 Total energy: -361.553982 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -361.553982 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -361.637746 (E_RNA) where: Base-Base interactions energy: -253.722 where: short stacking energy: -111.656 Base-Backbone interact. energy: 0.211 local terms energy: -108.126994 where: bonds (distance) C4'-P energy: -18.324 bonds (distance) P-C4' energy: -20.305 flat angles C4'-P-C4' energy: -21.844 flat angles P-C4'-P energy: -15.614 tors. eta vs tors. theta energy: -32.040 Dist. restrs. and SS energy: 0.084 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 484 Temperature: 1.250000 Total energy: -377.681341 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -377.681341 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -379.538026 (E_RNA) where: Base-Base interactions energy: -252.942 where: short stacking energy: -116.629 Base-Backbone interact. energy: -0.188 local terms energy: -126.407908 where: bonds (distance) C4'-P energy: -25.646 bonds (distance) P-C4' energy: -19.664 flat angles C4'-P-C4' energy: -27.819 flat angles P-C4'-P energy: -19.689 tors. eta vs tors. theta energy: -33.590 Dist. restrs. and SS energy: 1.857 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 484 Temperature: 1.300000 Total energy: -359.919760 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -359.919760 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -361.001976 (E_RNA) where: Base-Base interactions energy: -248.610 where: short stacking energy: -105.916 Base-Backbone interact. energy: -2.508 local terms energy: -109.884091 where: bonds (distance) C4'-P energy: -20.739 bonds (distance) P-C4' energy: -15.812 flat angles C4'-P-C4' energy: -26.199 flat angles P-C4'-P energy: -20.144 tors. eta vs tors. theta energy: -26.990 Dist. restrs. and SS energy: 1.082 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 484 Temperature: 1.350000 Total energy: -356.905065 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -356.905065 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -359.627549 (E_RNA) where: Base-Base interactions energy: -244.508 where: short stacking energy: -106.299 Base-Backbone interact. energy: -0.533 local terms energy: -114.586598 where: bonds (distance) C4'-P energy: -18.002 bonds (distance) P-C4' energy: -21.707 flat angles C4'-P-C4' energy: -25.879 flat angles P-C4'-P energy: -16.941 tors. eta vs tors. theta energy: -32.057 Dist. restrs. and SS energy: 2.722 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 485 Temperature: 0.900000 Total energy: -474.978447 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -474.978447 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -475.091730 (E_RNA) where: Base-Base interactions energy: -326.970 where: short stacking energy: -133.821 Base-Backbone interact. energy: 0.025 local terms energy: -148.147525 where: bonds (distance) C4'-P energy: -26.342 bonds (distance) P-C4' energy: -28.125 flat angles C4'-P-C4' energy: -30.830 flat angles P-C4'-P energy: -23.237 tors. eta vs tors. theta energy: -39.613 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: 6 ===================================== Write number: 485 Temperature: 0.950000 Total energy: -470.440750 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -470.440750 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -470.501098 (E_RNA) where: Base-Base interactions energy: -330.276 where: short stacking energy: -140.582 Base-Backbone interact. energy: -0.316 local terms energy: -139.909235 where: bonds (distance) C4'-P energy: -30.341 bonds (distance) P-C4' energy: -23.825 flat angles C4'-P-C4' energy: -30.938 flat angles P-C4'-P energy: -18.669 tors. eta vs tors. theta energy: -36.136 Dist. restrs. and SS energy: 0.060 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 485 Temperature: 1.000000 Total energy: -450.242136 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -450.242136 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -452.024971 (E_RNA) where: Base-Base interactions energy: -307.632 where: short stacking energy: -141.995 Base-Backbone interact. energy: -0.292 local terms energy: -144.100873 where: bonds (distance) C4'-P energy: -24.367 bonds (distance) P-C4' energy: -27.551 flat angles C4'-P-C4' energy: -28.657 flat angles P-C4'-P energy: -20.426 tors. eta vs tors. theta energy: -43.100 Dist. restrs. and SS energy: 1.783 (S_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: 485 Temperature: 1.050000 Total energy: -454.010525 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -454.010525 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -454.852278 (E_RNA) where: Base-Base interactions energy: -310.838 where: short stacking energy: -130.611 Base-Backbone interact. energy: -1.065 local terms energy: -142.949118 where: bonds (distance) C4'-P energy: -27.139 bonds (distance) P-C4' energy: -27.741 flat angles C4'-P-C4' energy: -29.433 flat angles P-C4'-P energy: -18.337 tors. eta vs tors. theta energy: -40.300 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: 5, replica: 8 ===================================== Write number: 485 Temperature: 1.100000 Total energy: -401.394099 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -401.394099 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -401.539032 (E_RNA) where: Base-Base interactions energy: -276.511 where: short stacking energy: -114.444 Base-Backbone interact. energy: 4.866 local terms energy: -129.893744 where: bonds (distance) C4'-P energy: -26.130 bonds (distance) P-C4' energy: -30.918 flat angles C4'-P-C4' energy: -24.882 flat angles P-C4'-P energy: -18.689 tors. eta vs tors. theta energy: -29.275 Dist. restrs. and SS energy: 0.145 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 485 Temperature: 1.150000 Total energy: -370.818655 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -370.818655 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -371.063865 (E_RNA) where: Base-Base interactions energy: -249.003 where: short stacking energy: -116.161 Base-Backbone interact. energy: -0.249 local terms energy: -121.812297 where: bonds (distance) C4'-P energy: -23.616 bonds (distance) P-C4' energy: -25.346 flat angles C4'-P-C4' energy: -25.113 flat angles P-C4'-P energy: -15.921 tors. eta vs tors. theta energy: -31.817 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: 1 ===================================== Write number: 485 Temperature: 1.200000 Total energy: -404.479218 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -404.479218 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -404.547998 (E_RNA) where: Base-Base interactions energy: -268.799 where: short stacking energy: -118.191 Base-Backbone interact. energy: -0.904 local terms energy: -134.844340 where: bonds (distance) C4'-P energy: -25.580 bonds (distance) P-C4' energy: -25.912 flat angles C4'-P-C4' energy: -27.951 flat angles P-C4'-P energy: -16.500 tors. eta vs tors. theta energy: -38.902 Dist. restrs. and SS energy: 0.069 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 485 Temperature: 1.250000 Total energy: -365.231243 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -365.231243 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -365.461688 (E_RNA) where: Base-Base interactions energy: -243.410 where: short stacking energy: -124.523 Base-Backbone interact. energy: -0.185 local terms energy: -121.867250 where: bonds (distance) C4'-P energy: -18.145 bonds (distance) P-C4' energy: -24.414 flat angles C4'-P-C4' energy: -27.020 flat angles P-C4'-P energy: -21.436 tors. eta vs tors. theta energy: -30.852 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: 4 ===================================== Write number: 485 Temperature: 1.300000 Total energy: -352.035276 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -352.035276 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -352.404501 (E_RNA) where: Base-Base interactions energy: -239.442 where: short stacking energy: -115.606 Base-Backbone interact. energy: 0.419 local terms energy: -113.381538 where: bonds (distance) C4'-P energy: -19.837 bonds (distance) P-C4' energy: -25.957 flat angles C4'-P-C4' energy: -14.783 flat angles P-C4'-P energy: -20.074 tors. eta vs tors. theta energy: -32.731 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: 2 ===================================== Write number: 485 Temperature: 1.350000 Total energy: -335.141750 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -335.141750 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -336.777440 (E_RNA) where: Base-Base interactions energy: -224.771 where: short stacking energy: -104.511 Base-Backbone interact. energy: -1.132 local terms energy: -110.874063 where: bonds (distance) C4'-P energy: -22.635 bonds (distance) P-C4' energy: -21.331 flat angles C4'-P-C4' energy: -18.151 flat angles P-C4'-P energy: -20.178 tors. eta vs tors. theta energy: -28.579 Dist. restrs. and SS energy: 1.636 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 486 Temperature: 0.900000 Total energy: -474.873399 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -474.873399 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -474.955157 (E_RNA) where: Base-Base interactions energy: -328.497 where: short stacking energy: -137.446 Base-Backbone interact. energy: -0.161 local terms energy: -146.296793 where: bonds (distance) C4'-P energy: -29.520 bonds (distance) P-C4' energy: -31.704 flat angles C4'-P-C4' energy: -28.463 flat angles P-C4'-P energy: -17.973 tors. eta vs tors. theta energy: -38.637 Dist. restrs. and SS energy: 0.082 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 486 Temperature: 0.950000 Total energy: -470.374803 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -470.374803 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -470.701492 (E_RNA) where: Base-Base interactions energy: -337.350 where: short stacking energy: -142.336 Base-Backbone interact. energy: 0.805 local terms energy: -134.156829 where: bonds (distance) C4'-P energy: -23.795 bonds (distance) P-C4' energy: -22.199 flat angles C4'-P-C4' energy: -26.860 flat angles P-C4'-P energy: -23.133 tors. eta vs tors. theta energy: -38.169 Dist. restrs. and SS energy: 0.327 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 486 Temperature: 1.000000 Total energy: -450.616258 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -450.616258 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -450.974342 (E_RNA) where: Base-Base interactions energy: -308.341 where: short stacking energy: -137.955 Base-Backbone interact. energy: -0.180 local terms energy: -142.452813 where: bonds (distance) C4'-P energy: -23.646 bonds (distance) P-C4' energy: -25.397 flat angles C4'-P-C4' energy: -28.297 flat angles P-C4'-P energy: -25.257 tors. eta vs tors. theta energy: -39.855 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: 4, replica: 9 ===================================== Write number: 486 Temperature: 1.050000 Total energy: -446.894352 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -446.894352 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -447.129607 (E_RNA) where: Base-Base interactions energy: -301.594 where: short stacking energy: -135.593 Base-Backbone interact. energy: -0.323 local terms energy: -145.212668 where: bonds (distance) C4'-P energy: -30.880 bonds (distance) P-C4' energy: -26.115 flat angles C4'-P-C4' energy: -28.620 flat angles P-C4'-P energy: -19.067 tors. eta vs tors. theta energy: -40.532 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: 5, replica: 3 ===================================== Write number: 486 Temperature: 1.100000 Total energy: -382.717036 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -382.717036 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -382.923642 (E_RNA) where: Base-Base interactions energy: -260.104 where: short stacking energy: -129.166 Base-Backbone interact. energy: 0.363 local terms energy: -123.183284 where: bonds (distance) C4'-P energy: -22.711 bonds (distance) P-C4' energy: -24.374 flat angles C4'-P-C4' energy: -28.823 flat angles P-C4'-P energy: -18.245 tors. eta vs tors. theta energy: -29.030 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: 486 Temperature: 1.150000 Total energy: -405.232714 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -405.232714 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -405.463106 (E_RNA) where: Base-Base interactions energy: -287.116 where: short stacking energy: -126.748 Base-Backbone interact. energy: 2.290 local terms energy: -120.636938 where: bonds (distance) C4'-P energy: -25.115 bonds (distance) P-C4' energy: -24.806 flat angles C4'-P-C4' energy: -23.181 flat angles P-C4'-P energy: -17.888 tors. eta vs tors. theta energy: -29.647 Dist. restrs. and SS energy: 0.230 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 486 Temperature: 1.200000 Total energy: -391.593464 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -391.593464 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -391.759047 (E_RNA) where: Base-Base interactions energy: -276.399 where: short stacking energy: -132.256 Base-Backbone interact. energy: -0.360 local terms energy: -115.000576 where: bonds (distance) C4'-P energy: -19.820 bonds (distance) P-C4' energy: -15.523 flat angles C4'-P-C4' energy: -26.803 flat angles P-C4'-P energy: -18.272 tors. eta vs tors. theta energy: -34.582 Dist. restrs. and SS energy: 0.166 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 486 Temperature: 1.250000 Total energy: -397.954855 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -397.954855 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -398.343255 (E_RNA) where: Base-Base interactions energy: -266.272 where: short stacking energy: -129.062 Base-Backbone interact. energy: -0.047 local terms energy: -132.024243 where: bonds (distance) C4'-P energy: -25.057 bonds (distance) P-C4' energy: -24.820 flat angles C4'-P-C4' energy: -27.330 flat angles P-C4'-P energy: -20.069 tors. eta vs tors. theta energy: -34.748 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: 2 ===================================== Write number: 486 Temperature: 1.300000 Total energy: -353.903372 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -353.903372 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -354.320363 (E_RNA) where: Base-Base interactions energy: -239.967 where: short stacking energy: -118.887 Base-Backbone interact. energy: -0.556 local terms energy: -113.797209 where: bonds (distance) C4'-P energy: -17.239 bonds (distance) P-C4' energy: -28.673 flat angles C4'-P-C4' energy: -23.278 flat angles P-C4'-P energy: -16.405 tors. eta vs tors. theta energy: -28.201 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: 4 ===================================== Write number: 486 Temperature: 1.350000 Total energy: -358.400973 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -358.400973 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -359.277067 (E_RNA) where: Base-Base interactions energy: -248.568 where: short stacking energy: -101.454 Base-Backbone interact. energy: -0.671 local terms energy: -110.038745 where: bonds (distance) C4'-P energy: -11.930 bonds (distance) P-C4' energy: -28.391 flat angles C4'-P-C4' energy: -29.295 flat angles P-C4'-P energy: -10.760 tors. eta vs tors. theta energy: -29.663 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: 1, replica: 5 ===================================== Write number: 487 Temperature: 0.900000 Total energy: -463.345436 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -463.345436 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -463.549670 (E_RNA) where: Base-Base interactions energy: -318.976 where: short stacking energy: -135.787 Base-Backbone interact. energy: -0.604 local terms energy: -143.968819 where: bonds (distance) C4'-P energy: -26.165 bonds (distance) P-C4' energy: -30.650 flat angles C4'-P-C4' energy: -29.792 flat angles P-C4'-P energy: -21.800 tors. eta vs tors. theta energy: -35.562 Dist. restrs. and SS energy: 0.204 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 487 Temperature: 0.950000 Total energy: -462.115188 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -462.115188 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -462.370514 (E_RNA) where: Base-Base interactions energy: -314.251 where: short stacking energy: -133.750 Base-Backbone interact. energy: 1.207 local terms energy: -149.326160 where: bonds (distance) C4'-P energy: -30.385 bonds (distance) P-C4' energy: -29.220 flat angles C4'-P-C4' energy: -29.407 flat angles P-C4'-P energy: -22.524 tors. eta vs tors. theta energy: -37.790 Dist. restrs. and SS energy: 0.255 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 487 Temperature: 1.000000 Total energy: -456.058953 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -456.058953 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -456.058953 (E_RNA) where: Base-Base interactions energy: -320.132 where: short stacking energy: -140.824 Base-Backbone interact. energy: 1.455 local terms energy: -137.382451 where: bonds (distance) C4'-P energy: -17.256 bonds (distance) P-C4' energy: -26.757 flat angles C4'-P-C4' energy: -30.837 flat angles P-C4'-P energy: -19.370 tors. eta vs tors. theta energy: -43.162 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 487 Temperature: 1.050000 Total energy: -440.889962 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -440.889962 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -440.982954 (E_RNA) where: Base-Base interactions energy: -308.550 where: short stacking energy: -128.889 Base-Backbone interact. energy: -0.284 local terms energy: -132.149068 where: bonds (distance) C4'-P energy: -20.252 bonds (distance) P-C4' energy: -28.464 flat angles C4'-P-C4' energy: -28.978 flat angles P-C4'-P energy: -17.201 tors. eta vs tors. theta energy: -37.254 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: 3 ===================================== Write number: 487 Temperature: 1.100000 Total energy: -399.959255 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -399.959255 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -400.550729 (E_RNA) where: Base-Base interactions energy: -283.426 where: short stacking energy: -108.396 Base-Backbone interact. energy: -0.536 local terms energy: -116.588221 where: bonds (distance) C4'-P energy: -19.780 bonds (distance) P-C4' energy: -23.546 flat angles C4'-P-C4' energy: -30.982 flat angles P-C4'-P energy: -15.909 tors. eta vs tors. theta energy: -26.371 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: 6, replica: 10 ===================================== Write number: 487 Temperature: 1.150000 Total energy: -394.075926 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -394.075926 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -394.146376 (E_RNA) where: Base-Base interactions energy: -271.189 where: short stacking energy: -127.937 Base-Backbone interact. energy: -0.568 local terms energy: -122.390288 where: bonds (distance) C4'-P energy: -17.763 bonds (distance) P-C4' energy: -24.194 flat angles C4'-P-C4' energy: -28.587 flat angles P-C4'-P energy: -16.955 tors. eta vs tors. theta energy: -34.891 Dist. restrs. and SS energy: 0.070 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 487 Temperature: 1.200000 Total energy: -402.937545 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -402.937545 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -403.196529 (E_RNA) where: Base-Base interactions energy: -282.256 where: short stacking energy: -124.342 Base-Backbone interact. energy: -0.428 local terms energy: -120.511951 where: bonds (distance) C4'-P energy: -18.399 bonds (distance) P-C4' energy: -24.878 flat angles C4'-P-C4' energy: -28.524 flat angles P-C4'-P energy: -16.864 tors. eta vs tors. theta energy: -31.847 Dist. restrs. and SS energy: 0.259 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 487 Temperature: 1.250000 Total energy: -393.557843 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -393.557843 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -394.023963 (E_RNA) where: Base-Base interactions energy: -271.032 where: short stacking energy: -115.354 Base-Backbone interact. energy: -0.083 local terms energy: -122.908598 where: bonds (distance) C4'-P energy: -16.245 bonds (distance) P-C4' energy: -23.764 flat angles C4'-P-C4' energy: -29.211 flat angles P-C4'-P energy: -22.440 tors. eta vs tors. theta energy: -31.248 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: 9, replica: 2 ===================================== Write number: 487 Temperature: 1.300000 Total energy: -352.976614 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -352.976614 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -353.716959 (E_RNA) where: Base-Base interactions energy: -236.395 where: short stacking energy: -101.255 Base-Backbone interact. energy: -0.374 local terms energy: -116.948457 where: bonds (distance) C4'-P energy: -19.840 bonds (distance) P-C4' energy: -22.953 flat angles C4'-P-C4' energy: -24.382 flat angles P-C4'-P energy: -22.231 tors. eta vs tors. theta energy: -27.542 Dist. restrs. and SS energy: 0.740 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 487 Temperature: 1.350000 Total energy: -379.767336 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -379.767336 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -382.681658 (E_RNA) where: Base-Base interactions energy: -256.734 where: short stacking energy: -108.097 Base-Backbone interact. energy: -0.100 local terms energy: -125.847877 where: bonds (distance) C4'-P energy: -17.668 bonds (distance) P-C4' energy: -23.627 flat angles C4'-P-C4' energy: -27.703 flat angles P-C4'-P energy: -21.672 tors. eta vs tors. theta energy: -35.178 Dist. restrs. and SS energy: 2.914 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 488 Temperature: 0.900000 Total energy: -483.774517 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.774517 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.983131 (E_RNA) where: Base-Base interactions energy: -340.324 where: short stacking energy: -151.031 Base-Backbone interact. energy: 0.001 local terms energy: -143.659730 where: bonds (distance) C4'-P energy: -27.682 bonds (distance) P-C4' energy: -28.344 flat angles C4'-P-C4' energy: -29.177 flat angles P-C4'-P energy: -20.749 tors. eta vs tors. theta energy: -37.708 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: 5 ===================================== Write number: 488 Temperature: 0.950000 Total energy: -457.680915 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -457.680915 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -457.862568 (E_RNA) where: Base-Base interactions energy: -325.190 where: short stacking energy: -134.000 Base-Backbone interact. energy: -0.738 local terms energy: -131.934745 where: bonds (distance) C4'-P energy: -23.580 bonds (distance) P-C4' energy: -20.445 flat angles C4'-P-C4' energy: -27.058 flat angles P-C4'-P energy: -21.867 tors. eta vs tors. theta energy: -38.985 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: 9 ===================================== Write number: 488 Temperature: 1.000000 Total energy: -449.078328 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -449.078328 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -449.334507 (E_RNA) where: Base-Base interactions energy: -318.768 where: short stacking energy: -130.363 Base-Backbone interact. energy: 0.194 local terms energy: -130.761097 where: bonds (distance) C4'-P energy: -25.023 bonds (distance) P-C4' energy: -26.188 flat angles C4'-P-C4' energy: -25.084 flat angles P-C4'-P energy: -17.919 tors. eta vs tors. theta energy: -36.547 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: 488 Temperature: 1.050000 Total energy: -449.267859 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -449.267859 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -449.519595 (E_RNA) where: Base-Base interactions energy: -305.368 where: short stacking energy: -123.805 Base-Backbone interact. energy: -0.463 local terms energy: -143.688653 where: bonds (distance) C4'-P energy: -27.711 bonds (distance) P-C4' energy: -28.933 flat angles C4'-P-C4' energy: -30.507 flat angles P-C4'-P energy: -15.709 tors. eta vs tors. theta energy: -40.829 Dist. restrs. and SS energy: 0.252 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 488 Temperature: 1.100000 Total energy: -391.239816 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -391.239816 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -391.619771 (E_RNA) where: Base-Base interactions energy: -263.474 where: short stacking energy: -129.487 Base-Backbone interact. energy: -0.156 local terms energy: -127.990729 where: bonds (distance) C4'-P energy: -21.670 bonds (distance) P-C4' energy: -24.374 flat angles C4'-P-C4' energy: -29.302 flat angles P-C4'-P energy: -17.475 tors. eta vs tors. theta energy: -35.170 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: 6, replica: 3 ===================================== Write number: 488 Temperature: 1.150000 Total energy: -392.305348 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -392.305348 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -392.563191 (E_RNA) where: Base-Base interactions energy: -269.299 where: short stacking energy: -117.868 Base-Backbone interact. energy: -0.303 local terms energy: -122.961267 where: bonds (distance) C4'-P energy: -25.220 bonds (distance) P-C4' energy: -23.138 flat angles C4'-P-C4' energy: -26.024 flat angles P-C4'-P energy: -15.989 tors. eta vs tors. theta energy: -32.591 Dist. restrs. and SS energy: 0.258 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 488 Temperature: 1.200000 Total energy: -391.370222 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -391.370222 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -391.447508 (E_RNA) where: Base-Base interactions energy: -264.580 where: short stacking energy: -119.450 Base-Backbone interact. energy: 1.371 local terms energy: -128.238615 where: bonds (distance) C4'-P energy: -23.576 bonds (distance) P-C4' energy: -27.808 flat angles C4'-P-C4' energy: -25.401 flat angles P-C4'-P energy: -19.528 tors. eta vs tors. theta energy: -31.926 Dist. restrs. and SS energy: 0.077 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 488 Temperature: 1.250000 Total energy: -355.496179 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -355.496179 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -355.735313 (E_RNA) where: Base-Base interactions energy: -237.768 where: short stacking energy: -108.793 Base-Backbone interact. energy: -0.143 local terms energy: -117.824277 where: bonds (distance) C4'-P energy: -22.850 bonds (distance) P-C4' energy: -15.250 flat angles C4'-P-C4' energy: -27.174 flat angles P-C4'-P energy: -20.325 tors. eta vs tors. theta energy: -32.225 Dist. restrs. and SS energy: 0.239 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 488 Temperature: 1.300000 Total energy: -369.013425 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -369.013425 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -369.208756 (E_RNA) where: Base-Base interactions energy: -241.934 where: short stacking energy: -110.331 Base-Backbone interact. energy: -0.410 local terms energy: -126.865309 where: bonds (distance) C4'-P energy: -27.483 bonds (distance) P-C4' energy: -29.169 flat angles C4'-P-C4' energy: -28.091 flat angles P-C4'-P energy: -11.545 tors. eta vs tors. theta energy: -30.577 Dist. restrs. and SS energy: 0.195 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 488 Temperature: 1.350000 Total energy: -331.592703 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -331.592703 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -332.188519 (E_RNA) where: Base-Base interactions energy: -214.521 where: short stacking energy: -101.676 Base-Backbone interact. energy: -0.197 local terms energy: -117.471053 where: bonds (distance) C4'-P energy: -22.315 bonds (distance) P-C4' energy: -25.864 flat angles C4'-P-C4' energy: -20.768 flat angles P-C4'-P energy: -22.606 tors. eta vs tors. theta energy: -25.918 Dist. restrs. and SS energy: 0.596 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 489 Temperature: 0.900000 Total energy: -482.095754 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -482.095754 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.446406 (E_RNA) where: Base-Base interactions energy: -327.150 where: short stacking energy: -137.584 Base-Backbone interact. energy: -0.956 local terms energy: -154.339519 where: bonds (distance) C4'-P energy: -30.489 bonds (distance) P-C4' energy: -31.358 flat angles C4'-P-C4' energy: -29.420 flat angles P-C4'-P energy: -24.419 tors. eta vs tors. theta energy: -38.652 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: 2, replica: 5 ===================================== Write number: 489 Temperature: 0.950000 Total energy: -461.651953 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -461.651953 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -461.802995 (E_RNA) where: Base-Base interactions energy: -325.629 where: short stacking energy: -130.582 Base-Backbone interact. energy: -0.222 local terms energy: -135.952054 where: bonds (distance) C4'-P energy: -23.949 bonds (distance) P-C4' energy: -29.164 flat angles C4'-P-C4' energy: -21.273 flat angles P-C4'-P energy: -19.600 tors. eta vs tors. theta energy: -41.966 Dist. restrs. and SS energy: 0.151 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 489 Temperature: 1.000000 Total energy: -441.275465 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -441.275465 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -441.373915 (E_RNA) where: Base-Base interactions energy: -304.838 where: short stacking energy: -137.639 Base-Backbone interact. energy: -0.799 local terms energy: -135.736636 where: bonds (distance) C4'-P energy: -20.060 bonds (distance) P-C4' energy: -27.951 flat angles C4'-P-C4' energy: -25.894 flat angles P-C4'-P energy: -20.182 tors. eta vs tors. theta energy: -41.649 Dist. restrs. and SS energy: 0.098 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 489 Temperature: 1.050000 Total energy: -440.514809 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -440.514809 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -440.900266 (E_RNA) where: Base-Base interactions energy: -297.855 where: short stacking energy: -137.203 Base-Backbone interact. energy: 0.286 local terms energy: -143.331414 where: bonds (distance) C4'-P energy: -24.611 bonds (distance) P-C4' energy: -25.101 flat angles C4'-P-C4' energy: -26.590 flat angles P-C4'-P energy: -20.777 tors. eta vs tors. theta energy: -46.253 Dist. restrs. and SS energy: 0.385 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 489 Temperature: 1.100000 Total energy: -398.139796 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -398.139796 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -398.268748 (E_RNA) where: Base-Base interactions energy: -269.273 where: short stacking energy: -119.727 Base-Backbone interact. energy: 1.179 local terms energy: -130.174331 where: bonds (distance) C4'-P energy: -28.999 bonds (distance) P-C4' energy: -23.209 flat angles C4'-P-C4' energy: -30.366 flat angles P-C4'-P energy: -15.907 tors. eta vs tors. theta energy: -31.694 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: 8 ===================================== Write number: 489 Temperature: 1.150000 Total energy: -386.961166 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -386.961166 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -387.291004 (E_RNA) where: Base-Base interactions energy: -251.834 where: short stacking energy: -114.674 Base-Backbone interact. energy: -1.039 local terms energy: -134.417320 where: bonds (distance) C4'-P energy: -25.358 bonds (distance) P-C4' energy: -23.378 flat angles C4'-P-C4' energy: -31.881 flat angles P-C4'-P energy: -17.518 tors. eta vs tors. theta energy: -36.282 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: 3 ===================================== Write number: 489 Temperature: 1.200000 Total energy: -386.456807 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -386.456807 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -386.673694 (E_RNA) where: Base-Base interactions energy: -270.084 where: short stacking energy: -125.535 Base-Backbone interact. energy: -0.638 local terms energy: -115.951768 where: bonds (distance) C4'-P energy: -14.982 bonds (distance) P-C4' energy: -19.549 flat angles C4'-P-C4' energy: -24.625 flat angles P-C4'-P energy: -17.332 tors. eta vs tors. theta energy: -39.465 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: 2 ===================================== Write number: 489 Temperature: 1.250000 Total energy: -353.581608 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -353.581608 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -354.929772 (E_RNA) where: Base-Base interactions energy: -259.467 where: short stacking energy: -114.595 Base-Backbone interact. energy: 2.630 local terms energy: -98.092913 where: bonds (distance) C4'-P energy: -20.900 bonds (distance) P-C4' energy: -16.733 flat angles C4'-P-C4' energy: -15.740 flat angles P-C4'-P energy: -16.615 tors. eta vs tors. theta energy: -28.105 Dist. restrs. and SS energy: 1.348 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 489 Temperature: 1.300000 Total energy: -356.844375 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -356.844375 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -357.870352 (E_RNA) where: Base-Base interactions energy: -237.464 where: short stacking energy: -111.532 Base-Backbone interact. energy: -0.939 local terms energy: -119.468121 where: bonds (distance) C4'-P energy: -25.164 bonds (distance) P-C4' energy: -16.767 flat angles C4'-P-C4' energy: -26.580 flat angles P-C4'-P energy: -17.738 tors. eta vs tors. theta energy: -33.219 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: 10, replica: 4 ===================================== Write number: 489 Temperature: 1.350000 Total energy: -351.167429 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -351.167429 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -351.330783 (E_RNA) where: Base-Base interactions energy: -238.684 where: short stacking energy: -112.450 Base-Backbone interact. energy: 0.260 local terms energy: -112.906994 where: bonds (distance) C4'-P energy: -26.647 bonds (distance) P-C4' energy: -14.446 flat angles C4'-P-C4' energy: -21.851 flat angles P-C4'-P energy: -18.363 tors. eta vs tors. theta energy: -31.601 Dist. restrs. and SS energy: 0.163 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 490 Temperature: 0.900000 Total energy: -470.277577 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -470.277577 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -470.535494 (E_RNA) where: Base-Base interactions energy: -331.759 where: short stacking energy: -149.089 Base-Backbone interact. energy: -0.252 local terms energy: -138.523652 where: bonds (distance) C4'-P energy: -23.464 bonds (distance) P-C4' energy: -26.182 flat angles C4'-P-C4' energy: -30.029 flat angles P-C4'-P energy: -18.427 tors. eta vs tors. theta energy: -40.422 Dist. restrs. and SS energy: 0.258 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 490 Temperature: 0.950000 Total energy: -469.688051 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -469.688051 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -469.725171 (E_RNA) where: Base-Base interactions energy: -335.003 where: short stacking energy: -145.314 Base-Backbone interact. energy: -0.559 local terms energy: -134.163458 where: bonds (distance) C4'-P energy: -27.756 bonds (distance) P-C4' energy: -20.851 flat angles C4'-P-C4' energy: -27.106 flat angles P-C4'-P energy: -19.529 tors. eta vs tors. theta energy: -38.922 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: 7 ===================================== Write number: 490 Temperature: 1.000000 Total energy: -450.724020 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -450.724020 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -450.950620 (E_RNA) where: Base-Base interactions energy: -308.408 where: short stacking energy: -145.402 Base-Backbone interact. energy: -0.473 local terms energy: -142.069802 where: bonds (distance) C4'-P energy: -20.168 bonds (distance) P-C4' energy: -27.750 flat angles C4'-P-C4' energy: -29.971 flat angles P-C4'-P energy: -20.361 tors. eta vs tors. theta energy: -43.819 Dist. restrs. and SS energy: 0.227 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 490 Temperature: 1.050000 Total energy: -433.432873 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -433.432873 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -433.857422 (E_RNA) where: Base-Base interactions energy: -293.291 where: short stacking energy: -133.134 Base-Backbone interact. energy: -0.131 local terms energy: -140.434850 where: bonds (distance) C4'-P energy: -23.424 bonds (distance) P-C4' energy: -28.061 flat angles C4'-P-C4' energy: -31.628 flat angles P-C4'-P energy: -17.087 tors. eta vs tors. theta energy: -40.235 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: 10 ===================================== Write number: 490 Temperature: 1.100000 Total energy: -416.690365 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -416.690365 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -416.884634 (E_RNA) where: Base-Base interactions energy: -282.785 where: short stacking energy: -130.142 Base-Backbone interact. energy: -1.025 local terms energy: -133.074130 where: bonds (distance) C4'-P energy: -25.011 bonds (distance) P-C4' energy: -23.465 flat angles C4'-P-C4' energy: -28.728 flat angles P-C4'-P energy: -15.453 tors. eta vs tors. theta energy: -40.417 Dist. restrs. and SS energy: 0.194 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 490 Temperature: 1.150000 Total energy: -373.809768 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -373.809768 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -374.136511 (E_RNA) where: Base-Base interactions energy: -245.641 where: short stacking energy: -120.017 Base-Backbone interact. energy: -0.576 local terms energy: -127.918937 where: bonds (distance) C4'-P energy: -23.054 bonds (distance) P-C4' energy: -26.445 flat angles C4'-P-C4' energy: -30.265 flat angles P-C4'-P energy: -15.871 tors. eta vs tors. theta energy: -32.284 Dist. restrs. and SS energy: 0.327 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 490 Temperature: 1.200000 Total energy: -370.506147 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -370.506147 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -372.141392 (E_RNA) where: Base-Base interactions energy: -262.750 where: short stacking energy: -118.407 Base-Backbone interact. energy: -0.107 local terms energy: -109.284459 where: bonds (distance) C4'-P energy: -20.694 bonds (distance) P-C4' energy: -25.186 flat angles C4'-P-C4' energy: -16.025 flat angles P-C4'-P energy: -14.132 tors. eta vs tors. theta energy: -33.248 Dist. restrs. and SS energy: 1.635 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 490 Temperature: 1.250000 Total energy: -385.354078 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -385.354078 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -385.774529 (E_RNA) where: Base-Base interactions energy: -256.947 where: short stacking energy: -107.439 Base-Backbone interact. energy: -0.208 local terms energy: -128.619964 where: bonds (distance) C4'-P energy: -25.212 bonds (distance) P-C4' energy: -27.963 flat angles C4'-P-C4' energy: -26.233 flat angles P-C4'-P energy: -17.480 tors. eta vs tors. theta energy: -31.732 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: 490 Temperature: 1.300000 Total energy: -354.107595 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -354.107595 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -354.542338 (E_RNA) where: Base-Base interactions energy: -232.793 where: short stacking energy: -98.950 Base-Backbone interact. energy: -0.274 local terms energy: -121.475014 where: bonds (distance) C4'-P energy: -25.774 bonds (distance) P-C4' energy: -30.548 flat angles C4'-P-C4' energy: -23.080 flat angles P-C4'-P energy: -16.581 tors. eta vs tors. theta energy: -25.491 Dist. restrs. and SS energy: 0.435 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 490 Temperature: 1.350000 Total energy: -339.837028 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -339.837028 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -340.246015 (E_RNA) where: Base-Base interactions energy: -227.116 where: short stacking energy: -102.141 Base-Backbone interact. energy: -0.317 local terms energy: -112.813776 where: bonds (distance) C4'-P energy: -18.433 bonds (distance) P-C4' energy: -22.167 flat angles C4'-P-C4' energy: -25.449 flat angles P-C4'-P energy: -13.819 tors. eta vs tors. theta energy: -32.946 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: 5 ===================================== Write number: 491 Temperature: 0.900000 Total energy: -477.670797 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.670797 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.024386 (E_RNA) where: Base-Base interactions energy: -335.932 where: short stacking energy: -149.251 Base-Backbone interact. energy: -0.165 local terms energy: -141.927354 where: bonds (distance) C4'-P energy: -27.546 bonds (distance) P-C4' energy: -23.369 flat angles C4'-P-C4' energy: -30.553 flat angles P-C4'-P energy: -20.835 tors. eta vs tors. theta energy: -39.625 Dist. restrs. and SS energy: 0.354 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 491 Temperature: 0.950000 Total energy: -468.173731 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -468.173731 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -468.624403 (E_RNA) where: Base-Base interactions energy: -324.954 where: short stacking energy: -139.745 Base-Backbone interact. energy: -0.198 local terms energy: -143.472054 where: bonds (distance) C4'-P energy: -25.061 bonds (distance) P-C4' energy: -25.605 flat angles C4'-P-C4' energy: -28.635 flat angles P-C4'-P energy: -26.873 tors. eta vs tors. theta energy: -37.299 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: 3, replica: 7 ===================================== Write number: 491 Temperature: 1.000000 Total energy: -460.017174 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -460.017174 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -460.356024 (E_RNA) where: Base-Base interactions energy: -311.631 where: short stacking energy: -153.060 Base-Backbone interact. energy: -0.319 local terms energy: -148.406024 where: bonds (distance) C4'-P energy: -27.744 bonds (distance) P-C4' energy: -22.791 flat angles C4'-P-C4' energy: -29.938 flat angles P-C4'-P energy: -21.794 tors. eta vs tors. theta energy: -46.140 Dist. restrs. and SS energy: 0.339 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 491 Temperature: 1.050000 Total energy: -429.680475 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -429.680475 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -430.041471 (E_RNA) where: Base-Base interactions energy: -297.634 where: short stacking energy: -137.212 Base-Backbone interact. energy: 0.967 local terms energy: -133.374099 where: bonds (distance) C4'-P energy: -26.257 bonds (distance) P-C4' energy: -22.930 flat angles C4'-P-C4' energy: -27.600 flat angles P-C4'-P energy: -18.831 tors. eta vs tors. theta energy: -37.757 Dist. restrs. and SS energy: 0.361 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 491 Temperature: 1.100000 Total energy: -431.030952 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -431.030952 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -431.250754 (E_RNA) where: Base-Base interactions energy: -289.679 where: short stacking energy: -132.705 Base-Backbone interact. energy: -0.602 local terms energy: -140.970288 where: bonds (distance) C4'-P energy: -27.484 bonds (distance) P-C4' energy: -26.948 flat angles C4'-P-C4' energy: -28.297 flat angles P-C4'-P energy: -18.942 tors. eta vs tors. theta energy: -39.299 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: 3 ===================================== Write number: 491 Temperature: 1.150000 Total energy: -381.794733 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -381.794733 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -382.020645 (E_RNA) where: Base-Base interactions energy: -257.295 where: short stacking energy: -127.884 Base-Backbone interact. energy: -0.183 local terms energy: -124.541954 where: bonds (distance) C4'-P energy: -21.974 bonds (distance) P-C4' energy: -19.707 flat angles C4'-P-C4' energy: -25.632 flat angles P-C4'-P energy: -21.290 tors. eta vs tors. theta energy: -35.938 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: 8 ===================================== Write number: 491 Temperature: 1.200000 Total energy: -368.613361 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -368.613361 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -369.073590 (E_RNA) where: Base-Base interactions energy: -245.636 where: short stacking energy: -113.603 Base-Backbone interact. energy: -0.132 local terms energy: -123.305770 where: bonds (distance) C4'-P energy: -20.978 bonds (distance) P-C4' energy: -24.465 flat angles C4'-P-C4' energy: -26.948 flat angles P-C4'-P energy: -19.039 tors. eta vs tors. theta energy: -31.875 Dist. restrs. and SS energy: 0.460 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 491 Temperature: 1.250000 Total energy: -379.934041 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -379.934041 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -382.227987 (E_RNA) where: Base-Base interactions energy: -253.637 where: short stacking energy: -123.946 Base-Backbone interact. energy: -0.216 local terms energy: -128.375188 where: bonds (distance) C4'-P energy: -21.308 bonds (distance) P-C4' energy: -26.296 flat angles C4'-P-C4' energy: -26.016 flat angles P-C4'-P energy: -20.025 tors. eta vs tors. theta energy: -34.731 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: 9, replica: 1 ===================================== Write number: 491 Temperature: 1.300000 Total energy: -361.986235 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -361.986235 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -362.933977 (E_RNA) where: Base-Base interactions energy: -250.837 where: short stacking energy: -116.921 Base-Backbone interact. energy: -0.207 local terms energy: -111.890417 where: bonds (distance) C4'-P energy: -23.829 bonds (distance) P-C4' energy: -19.794 flat angles C4'-P-C4' energy: -21.385 flat angles P-C4'-P energy: -14.135 tors. eta vs tors. theta energy: -32.747 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: 10, replica: 4 ===================================== Write number: 491 Temperature: 1.350000 Total energy: -353.500216 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -353.500216 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -356.038540 (E_RNA) where: Base-Base interactions energy: -238.702 where: short stacking energy: -108.374 Base-Backbone interact. energy: 0.623 local terms energy: -117.959452 where: bonds (distance) C4'-P energy: -18.172 bonds (distance) P-C4' energy: -21.112 flat angles C4'-P-C4' energy: -25.189 flat angles P-C4'-P energy: -15.744 tors. eta vs tors. theta energy: -37.743 Dist. restrs. and SS energy: 2.538 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 492 Temperature: 0.900000 Total energy: -469.746296 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -469.746296 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -469.885892 (E_RNA) where: Base-Base interactions energy: -326.615 where: short stacking energy: -138.569 Base-Backbone interact. energy: -0.155 local terms energy: -143.115757 where: bonds (distance) C4'-P energy: -22.378 bonds (distance) P-C4' energy: -26.366 flat angles C4'-P-C4' energy: -32.577 flat angles P-C4'-P energy: -20.564 tors. eta vs tors. theta energy: -41.231 Dist. restrs. and SS energy: 0.140 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 492 Temperature: 0.950000 Total energy: -470.488257 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -470.488257 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -470.581781 (E_RNA) where: Base-Base interactions energy: -326.063 where: short stacking energy: -125.285 Base-Backbone interact. energy: -0.182 local terms energy: -144.336281 where: bonds (distance) C4'-P energy: -28.693 bonds (distance) P-C4' energy: -29.340 flat angles C4'-P-C4' energy: -30.094 flat angles P-C4'-P energy: -18.837 tors. eta vs tors. theta energy: -37.372 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: 492 Temperature: 1.000000 Total energy: -450.893300 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -450.893300 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -450.986688 (E_RNA) where: Base-Base interactions energy: -306.154 where: short stacking energy: -137.999 Base-Backbone interact. energy: -0.028 local terms energy: -144.804850 where: bonds (distance) C4'-P energy: -22.984 bonds (distance) P-C4' energy: -28.668 flat angles C4'-P-C4' energy: -27.738 flat angles P-C4'-P energy: -20.675 tors. eta vs tors. theta energy: -44.740 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: 10 ===================================== Write number: 492 Temperature: 1.050000 Total energy: -441.074174 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -441.074174 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -441.088606 (E_RNA) where: Base-Base interactions energy: -315.879 where: short stacking energy: -143.688 Base-Backbone interact. energy: -0.324 local terms energy: -124.885049 where: bonds (distance) C4'-P energy: -18.790 bonds (distance) P-C4' energy: -23.882 flat angles C4'-P-C4' energy: -26.715 flat angles P-C4'-P energy: -20.008 tors. eta vs tors. theta energy: -35.491 Dist. restrs. and SS energy: 0.014 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 492 Temperature: 1.100000 Total energy: -429.506611 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -429.506611 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -430.895410 (E_RNA) where: Base-Base interactions energy: -289.348 where: short stacking energy: -129.078 Base-Backbone interact. energy: -0.074 local terms energy: -141.474314 where: bonds (distance) C4'-P energy: -25.323 bonds (distance) P-C4' energy: -28.028 flat angles C4'-P-C4' energy: -29.009 flat angles P-C4'-P energy: -19.062 tors. eta vs tors. theta energy: -40.052 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: 6, replica: 3 ===================================== Write number: 492 Temperature: 1.150000 Total energy: -383.077556 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -383.077556 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -383.310244 (E_RNA) where: Base-Base interactions energy: -260.014 where: short stacking energy: -118.740 Base-Backbone interact. energy: -0.392 local terms energy: -122.903997 where: bonds (distance) C4'-P energy: -24.441 bonds (distance) P-C4' energy: -16.990 flat angles C4'-P-C4' energy: -27.365 flat angles P-C4'-P energy: -18.612 tors. eta vs tors. theta energy: -35.497 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: 2 ===================================== Write number: 492 Temperature: 1.200000 Total energy: -403.045230 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -403.045230 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -403.413040 (E_RNA) where: Base-Base interactions energy: -281.297 where: short stacking energy: -122.572 Base-Backbone interact. energy: -0.400 local terms energy: -121.715914 where: bonds (distance) C4'-P energy: -24.671 bonds (distance) P-C4' energy: -16.939 flat angles C4'-P-C4' energy: -29.296 flat angles P-C4'-P energy: -17.151 tors. eta vs tors. theta energy: -33.658 Dist. restrs. and SS energy: 0.368 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 492 Temperature: 1.250000 Total energy: -379.886106 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -379.886106 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -381.686725 (E_RNA) where: Base-Base interactions energy: -263.975 where: short stacking energy: -103.508 Base-Backbone interact. energy: -0.353 local terms energy: -117.357981 where: bonds (distance) C4'-P energy: -13.805 bonds (distance) P-C4' energy: -27.877 flat angles C4'-P-C4' energy: -30.745 flat angles P-C4'-P energy: -15.390 tors. eta vs tors. theta energy: -29.540 Dist. restrs. and SS energy: 1.801 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 492 Temperature: 1.300000 Total energy: -378.923310 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -378.923310 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -379.215996 (E_RNA) where: Base-Base interactions energy: -261.188 where: short stacking energy: -111.976 Base-Backbone interact. energy: -0.246 local terms energy: -117.781493 where: bonds (distance) C4'-P energy: -22.458 bonds (distance) P-C4' energy: -22.686 flat angles C4'-P-C4' energy: -19.272 flat angles P-C4'-P energy: -18.921 tors. eta vs tors. theta energy: -34.444 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: 4 ===================================== Write number: 492 Temperature: 1.350000 Total energy: -348.668832 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -348.668832 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -350.477470 (E_RNA) where: Base-Base interactions energy: -239.823 where: short stacking energy: -105.624 Base-Backbone interact. energy: -0.911 local terms energy: -109.743795 where: bonds (distance) C4'-P energy: -21.482 bonds (distance) P-C4' energy: -21.188 flat angles C4'-P-C4' energy: -22.942 flat angles P-C4'-P energy: -10.219 tors. eta vs tors. theta energy: -33.913 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: 6 ===================================== Write number: 493 Temperature: 0.900000 Total energy: -476.892922 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.892922 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.018648 (E_RNA) where: Base-Base interactions energy: -332.646 where: short stacking energy: -138.534 Base-Backbone interact. energy: -0.042 local terms energy: -144.330704 where: bonds (distance) C4'-P energy: -27.591 bonds (distance) P-C4' energy: -25.448 flat angles C4'-P-C4' energy: -30.785 flat angles P-C4'-P energy: -22.865 tors. eta vs tors. theta energy: -37.642 Dist. restrs. and SS energy: 0.126 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 493 Temperature: 0.950000 Total energy: -460.478405 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -460.478405 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -460.678861 (E_RNA) where: Base-Base interactions energy: -311.440 where: short stacking energy: -152.707 Base-Backbone interact. energy: -0.335 local terms energy: -148.903428 where: bonds (distance) C4'-P energy: -21.919 bonds (distance) P-C4' energy: -28.484 flat angles C4'-P-C4' energy: -31.481 flat angles P-C4'-P energy: -22.444 tors. eta vs tors. theta energy: -44.576 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: 5 ===================================== Write number: 493 Temperature: 1.000000 Total energy: -454.370951 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -454.370951 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -454.472804 (E_RNA) where: Base-Base interactions energy: -324.846 where: short stacking energy: -133.650 Base-Backbone interact. energy: 0.842 local terms energy: -130.468258 where: bonds (distance) C4'-P energy: -20.717 bonds (distance) P-C4' energy: -20.920 flat angles C4'-P-C4' energy: -28.290 flat angles P-C4'-P energy: -23.962 tors. eta vs tors. theta energy: -36.579 Dist. restrs. and SS energy: 0.102 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 493 Temperature: 1.050000 Total energy: -440.450822 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -440.450822 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -440.685399 (E_RNA) where: Base-Base interactions energy: -305.891 where: short stacking energy: -134.706 Base-Backbone interact. energy: -0.646 local terms energy: -134.148368 where: bonds (distance) C4'-P energy: -28.434 bonds (distance) P-C4' energy: -26.131 flat angles C4'-P-C4' energy: -23.754 flat angles P-C4'-P energy: -21.904 tors. eta vs tors. theta energy: -33.925 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: 5, replica: 9 ===================================== Write number: 493 Temperature: 1.100000 Total energy: -421.885205 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -421.885205 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -422.515767 (E_RNA) where: Base-Base interactions energy: -282.966 where: short stacking energy: -132.929 Base-Backbone interact. energy: -0.301 local terms energy: -139.248615 where: bonds (distance) C4'-P energy: -27.931 bonds (distance) P-C4' energy: -27.975 flat angles C4'-P-C4' energy: -26.126 flat angles P-C4'-P energy: -15.562 tors. eta vs tors. theta energy: -41.655 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: 6, replica: 2 ===================================== Write number: 493 Temperature: 1.150000 Total energy: -410.036785 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -410.036785 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -410.387910 (E_RNA) where: Base-Base interactions energy: -270.610 where: short stacking energy: -130.418 Base-Backbone interact. energy: -0.724 local terms energy: -139.053499 where: bonds (distance) C4'-P energy: -27.351 bonds (distance) P-C4' energy: -27.934 flat angles C4'-P-C4' energy: -31.396 flat angles P-C4'-P energy: -16.653 tors. eta vs tors. theta energy: -35.720 Dist. restrs. and SS energy: 0.351 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 493 Temperature: 1.200000 Total energy: -373.692059 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -373.692059 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -375.540936 (E_RNA) where: Base-Base interactions energy: -253.235 where: short stacking energy: -123.670 Base-Backbone interact. energy: -0.705 local terms energy: -121.601516 where: bonds (distance) C4'-P energy: -20.749 bonds (distance) P-C4' energy: -22.415 flat angles C4'-P-C4' energy: -19.610 flat angles P-C4'-P energy: -24.326 tors. eta vs tors. theta energy: -34.503 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: 8, replica: 1 ===================================== Write number: 493 Temperature: 1.250000 Total energy: -371.103522 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -371.103522 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -371.460173 (E_RNA) where: Base-Base interactions energy: -245.130 where: short stacking energy: -118.638 Base-Backbone interact. energy: -0.099 local terms energy: -126.231364 where: bonds (distance) C4'-P energy: -24.330 bonds (distance) P-C4' energy: -28.871 flat angles C4'-P-C4' energy: -28.048 flat angles P-C4'-P energy: -16.467 tors. eta vs tors. theta energy: -28.517 Dist. restrs. and SS energy: 0.357 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 493 Temperature: 1.300000 Total energy: -362.766376 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -362.766376 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -364.864392 (E_RNA) where: Base-Base interactions energy: -255.881 where: short stacking energy: -111.704 Base-Backbone interact. energy: -0.074 local terms energy: -108.909818 where: bonds (distance) C4'-P energy: -15.339 bonds (distance) P-C4' energy: -18.672 flat angles C4'-P-C4' energy: -20.335 flat angles P-C4'-P energy: -18.129 tors. eta vs tors. theta energy: -36.435 Dist. restrs. and SS energy: 2.098 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 493 Temperature: 1.350000 Total energy: -339.324798 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -339.324798 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -340.079763 (E_RNA) where: Base-Base interactions energy: -222.407 where: short stacking energy: -106.653 Base-Backbone interact. energy: -0.258 local terms energy: -117.415037 where: bonds (distance) C4'-P energy: -23.410 bonds (distance) P-C4' energy: -20.699 flat angles C4'-P-C4' energy: -23.071 flat angles P-C4'-P energy: -19.180 tors. eta vs tors. theta energy: -31.056 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: 1, replica: 6 ===================================== Write number: 494 Temperature: 0.900000 Total energy: -484.978407 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.978407 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.039874 (E_RNA) where: Base-Base interactions energy: -337.192 where: short stacking energy: -146.372 Base-Backbone interact. energy: 0.007 local terms energy: -147.854756 where: bonds (distance) C4'-P energy: -21.703 bonds (distance) P-C4' energy: -30.315 flat angles C4'-P-C4' energy: -34.492 flat angles P-C4'-P energy: -22.887 tors. eta vs tors. theta energy: -38.458 Dist. restrs. and SS energy: 0.061 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 494 Temperature: 0.950000 Total energy: -468.146592 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -468.146592 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -468.537029 (E_RNA) where: Base-Base interactions energy: -314.442 where: short stacking energy: -154.122 Base-Backbone interact. energy: -0.245 local terms energy: -153.849637 where: bonds (distance) C4'-P energy: -31.834 bonds (distance) P-C4' energy: -25.666 flat angles C4'-P-C4' energy: -29.658 flat angles P-C4'-P energy: -21.720 tors. eta vs tors. theta energy: -44.971 Dist. restrs. and SS energy: 0.390 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 494 Temperature: 1.000000 Total energy: -450.659251 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -450.659251 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -450.853766 (E_RNA) where: Base-Base interactions energy: -319.398 where: short stacking energy: -137.241 Base-Backbone interact. energy: 0.067 local terms energy: -131.522697 where: bonds (distance) C4'-P energy: -22.411 bonds (distance) P-C4' energy: -26.564 flat angles C4'-P-C4' energy: -22.282 flat angles P-C4'-P energy: -22.449 tors. eta vs tors. theta energy: -37.817 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: 5 ===================================== Write number: 494 Temperature: 1.050000 Total energy: -443.207064 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -443.207064 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -443.701155 (E_RNA) where: Base-Base interactions energy: -309.572 where: short stacking energy: -123.852 Base-Backbone interact. energy: -0.199 local terms energy: -133.929673 where: bonds (distance) C4'-P energy: -27.244 bonds (distance) P-C4' energy: -24.931 flat angles C4'-P-C4' energy: -29.236 flat angles P-C4'-P energy: -19.500 tors. eta vs tors. theta energy: -33.020 Dist. restrs. and SS energy: 0.494 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 494 Temperature: 1.100000 Total energy: -398.749794 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -398.749794 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -399.152727 (E_RNA) where: Base-Base interactions energy: -263.929 where: short stacking energy: -123.052 Base-Backbone interact. energy: -0.925 local terms energy: -134.298987 where: bonds (distance) C4'-P energy: -24.565 bonds (distance) P-C4' energy: -25.168 flat angles C4'-P-C4' energy: -31.068 flat angles P-C4'-P energy: -18.100 tors. eta vs tors. theta energy: -35.399 Dist. restrs. and SS energy: 0.403 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 494 Temperature: 1.150000 Total energy: -414.438769 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -414.438769 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -414.460407 (E_RNA) where: Base-Base interactions energy: -285.492 where: short stacking energy: -131.396 Base-Backbone interact. energy: -0.424 local terms energy: -128.544980 where: bonds (distance) C4'-P energy: -23.403 bonds (distance) P-C4' energy: -26.340 flat angles C4'-P-C4' energy: -25.662 flat angles P-C4'-P energy: -17.875 tors. eta vs tors. theta energy: -35.265 Dist. restrs. and SS energy: 0.022 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 494 Temperature: 1.200000 Total energy: -394.672241 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -394.672241 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -394.933880 (E_RNA) where: Base-Base interactions energy: -259.726 where: short stacking energy: -122.731 Base-Backbone interact. energy: -0.010 local terms energy: -135.198282 where: bonds (distance) C4'-P energy: -26.358 bonds (distance) P-C4' energy: -25.300 flat angles C4'-P-C4' energy: -26.980 flat angles P-C4'-P energy: -17.281 tors. eta vs tors. theta energy: -39.279 Dist. restrs. and SS energy: 0.262 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 494 Temperature: 1.250000 Total energy: -348.080914 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -348.080914 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -348.179819 (E_RNA) where: Base-Base interactions energy: -230.460 where: short stacking energy: -100.990 Base-Backbone interact. energy: -0.951 local terms energy: -116.769017 where: bonds (distance) C4'-P energy: -18.005 bonds (distance) P-C4' energy: -27.773 flat angles C4'-P-C4' energy: -22.000 flat angles P-C4'-P energy: -20.791 tors. eta vs tors. theta energy: -28.200 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: 494 Temperature: 1.300000 Total energy: -344.451392 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -344.451392 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -345.587642 (E_RNA) where: Base-Base interactions energy: -234.889 where: short stacking energy: -106.950 Base-Backbone interact. energy: -0.683 local terms energy: -110.015901 where: bonds (distance) C4'-P energy: -12.962 bonds (distance) P-C4' energy: -27.014 flat angles C4'-P-C4' energy: -23.252 flat angles P-C4'-P energy: -16.562 tors. eta vs tors. theta energy: -30.226 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: 10, replica: 8 ===================================== Write number: 494 Temperature: 1.350000 Total energy: -357.350992 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -357.350992 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -357.890767 (E_RNA) where: Base-Base interactions energy: -247.885 where: short stacking energy: -121.465 Base-Backbone interact. energy: -0.181 local terms energy: -109.824458 where: bonds (distance) C4'-P energy: -19.182 bonds (distance) P-C4' energy: -14.564 flat angles C4'-P-C4' energy: -22.880 flat angles P-C4'-P energy: -17.528 tors. eta vs tors. theta energy: -35.671 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: 495 Temperature: 0.900000 Total energy: -481.407502 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.407502 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.761620 (E_RNA) where: Base-Base interactions energy: -332.555 where: short stacking energy: -141.717 Base-Backbone interact. energy: -0.485 local terms energy: -148.720893 where: bonds (distance) C4'-P energy: -25.734 bonds (distance) P-C4' energy: -28.232 flat angles C4'-P-C4' energy: -35.045 flat angles P-C4'-P energy: -23.533 tors. eta vs tors. theta energy: -36.177 Dist. restrs. and SS energy: 0.354 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 495 Temperature: 0.950000 Total energy: -457.989324 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -457.989324 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -458.344745 (E_RNA) where: Base-Base interactions energy: -307.041 where: short stacking energy: -147.766 Base-Backbone interact. energy: -0.054 local terms energy: -151.249779 where: bonds (distance) C4'-P energy: -24.333 bonds (distance) P-C4' energy: -27.294 flat angles C4'-P-C4' energy: -31.409 flat angles P-C4'-P energy: -21.924 tors. eta vs tors. theta energy: -46.290 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: 10 ===================================== Write number: 495 Temperature: 1.000000 Total energy: -449.964324 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -449.964324 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -450.088310 (E_RNA) where: Base-Base interactions energy: -318.089 where: short stacking energy: -134.799 Base-Backbone interact. energy: -0.328 local terms energy: -131.671429 where: bonds (distance) C4'-P energy: -24.512 bonds (distance) P-C4' energy: -17.468 flat angles C4'-P-C4' energy: -30.082 flat angles P-C4'-P energy: -23.143 tors. eta vs tors. theta energy: -36.466 Dist. restrs. and SS energy: 0.124 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 495 Temperature: 1.050000 Total energy: -445.569772 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -445.569772 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -446.023278 (E_RNA) where: Base-Base interactions energy: -297.824 where: short stacking energy: -120.796 Base-Backbone interact. energy: -0.187 local terms energy: -148.013053 where: bonds (distance) C4'-P energy: -29.470 bonds (distance) P-C4' energy: -28.575 flat angles C4'-P-C4' energy: -30.558 flat angles P-C4'-P energy: -20.456 tors. eta vs tors. theta energy: -38.955 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: 495 Temperature: 1.100000 Total energy: -428.137032 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -428.137032 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -431.383376 (E_RNA) where: Base-Base interactions energy: -285.091 where: short stacking energy: -135.770 Base-Backbone interact. energy: -0.095 local terms energy: -146.197138 where: bonds (distance) C4'-P energy: -19.153 bonds (distance) P-C4' energy: -29.755 flat angles C4'-P-C4' energy: -31.608 flat angles P-C4'-P energy: -24.551 tors. eta vs tors. theta energy: -41.130 Dist. restrs. and SS energy: 3.246 (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: 1 ===================================== Write number: 495 Temperature: 1.150000 Total energy: -396.683799 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -396.683799 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -397.244028 (E_RNA) where: Base-Base interactions energy: -269.058 where: short stacking energy: -135.077 Base-Backbone interact. energy: 2.583 local terms energy: -130.769264 where: bonds (distance) C4'-P energy: -21.807 bonds (distance) P-C4' energy: -22.784 flat angles C4'-P-C4' energy: -28.289 flat angles P-C4'-P energy: -17.169 tors. eta vs tors. theta energy: -40.721 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: 7, replica: 9 ===================================== Write number: 495 Temperature: 1.200000 Total energy: -377.911115 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -377.911115 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -380.547073 (E_RNA) where: Base-Base interactions energy: -252.839 where: short stacking energy: -114.056 Base-Backbone interact. energy: -0.166 local terms energy: -127.541571 where: bonds (distance) C4'-P energy: -16.853 bonds (distance) P-C4' energy: -22.655 flat angles C4'-P-C4' energy: -32.520 flat angles P-C4'-P energy: -20.906 tors. eta vs tors. theta energy: -34.609 Dist. restrs. and SS energy: 2.636 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 495 Temperature: 1.250000 Total energy: -411.186214 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -411.186214 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -411.254119 (E_RNA) where: Base-Base interactions energy: -282.857 where: short stacking energy: -131.974 Base-Backbone interact. energy: -0.132 local terms energy: -128.265418 where: bonds (distance) C4'-P energy: -18.176 bonds (distance) P-C4' energy: -22.843 flat angles C4'-P-C4' energy: -27.865 flat angles P-C4'-P energy: -19.054 tors. eta vs tors. theta energy: -40.327 Dist. restrs. and SS energy: 0.068 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 495 Temperature: 1.300000 Total energy: -352.842678 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -352.842678 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -355.444543 (E_RNA) where: Base-Base interactions energy: -233.322 where: short stacking energy: -103.492 Base-Backbone interact. energy: 2.178 local terms energy: -124.301144 where: bonds (distance) C4'-P energy: -29.045 bonds (distance) P-C4' energy: -26.075 flat angles C4'-P-C4' energy: -26.482 flat angles P-C4'-P energy: -16.207 tors. eta vs tors. theta energy: -26.493 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: 10, replica: 8 ===================================== Write number: 495 Temperature: 1.350000 Total energy: -345.126177 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -345.126177 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -346.429016 (E_RNA) where: Base-Base interactions energy: -247.756 where: short stacking energy: -115.179 Base-Backbone interact. energy: -0.475 local terms energy: -98.198177 where: bonds (distance) C4'-P energy: -17.633 bonds (distance) P-C4' energy: -22.547 flat angles C4'-P-C4' energy: -17.469 flat angles P-C4'-P energy: -12.111 tors. eta vs tors. theta energy: -28.438 Dist. restrs. and SS energy: 1.303 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 496 Temperature: 0.900000 Total energy: -475.018450 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -475.018450 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -475.644292 (E_RNA) where: Base-Base interactions energy: -314.988 where: short stacking energy: -141.947 Base-Backbone interact. energy: -0.167 local terms energy: -160.489053 where: bonds (distance) C4'-P energy: -31.330 bonds (distance) P-C4' energy: -31.446 flat angles C4'-P-C4' energy: -32.066 flat angles P-C4'-P energy: -21.993 tors. eta vs tors. theta energy: -43.654 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: 2, replica: 6 ===================================== Write number: 496 Temperature: 0.950000 Total energy: -468.525315 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -468.525315 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -468.626821 (E_RNA) where: Base-Base interactions energy: -324.891 where: short stacking energy: -145.546 Base-Backbone interact. energy: 0.067 local terms energy: -143.803063 where: bonds (distance) C4'-P energy: -28.688 bonds (distance) P-C4' energy: -25.480 flat angles C4'-P-C4' energy: -27.678 flat angles P-C4'-P energy: -23.411 tors. eta vs tors. theta energy: -38.546 Dist. restrs. and SS energy: 0.102 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 496 Temperature: 1.000000 Total energy: -454.612284 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -454.612284 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -454.791028 (E_RNA) where: Base-Base interactions energy: -314.691 where: short stacking energy: -136.232 Base-Backbone interact. energy: -0.305 local terms energy: -139.795252 where: bonds (distance) C4'-P energy: -24.694 bonds (distance) P-C4' energy: -21.744 flat angles C4'-P-C4' energy: -28.487 flat angles P-C4'-P energy: -24.546 tors. eta vs tors. theta energy: -40.324 Dist. restrs. and SS energy: 0.179 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 496 Temperature: 1.050000 Total energy: -449.963690 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -449.963690 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -450.116271 (E_RNA) where: Base-Base interactions energy: -313.333 where: short stacking energy: -133.380 Base-Backbone interact. energy: -0.868 local terms energy: -135.914847 where: bonds (distance) C4'-P energy: -26.541 bonds (distance) P-C4' energy: -21.572 flat angles C4'-P-C4' energy: -26.538 flat angles P-C4'-P energy: -22.321 tors. eta vs tors. theta energy: -38.943 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: 2 ===================================== Write number: 496 Temperature: 1.100000 Total energy: -427.852978 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -427.852978 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -428.163928 (E_RNA) where: Base-Base interactions energy: -290.809 where: short stacking energy: -133.685 Base-Backbone interact. energy: -0.610 local terms energy: -136.745257 where: bonds (distance) C4'-P energy: -18.327 bonds (distance) P-C4' energy: -31.133 flat angles C4'-P-C4' energy: -27.997 flat angles P-C4'-P energy: -17.912 tors. eta vs tors. theta energy: -41.377 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: 1 ===================================== Write number: 496 Temperature: 1.150000 Total energy: -395.042424 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -395.042424 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -395.232572 (E_RNA) where: Base-Base interactions energy: -257.472 where: short stacking energy: -128.212 Base-Backbone interact. energy: -0.950 local terms energy: -136.811067 where: bonds (distance) C4'-P energy: -21.563 bonds (distance) P-C4' energy: -31.990 flat angles C4'-P-C4' energy: -24.743 flat angles P-C4'-P energy: -22.307 tors. eta vs tors. theta energy: -36.208 Dist. restrs. and SS energy: 0.190 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 496 Temperature: 1.200000 Total energy: -412.161942 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -412.161942 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -413.098118 (E_RNA) where: Base-Base interactions energy: -295.424 where: short stacking energy: -123.007 Base-Backbone interact. energy: -0.150 local terms energy: -117.523995 where: bonds (distance) C4'-P energy: -19.435 bonds (distance) P-C4' energy: -22.634 flat angles C4'-P-C4' energy: -25.337 flat angles P-C4'-P energy: -16.488 tors. eta vs tors. theta energy: -33.629 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: 8, replica: 9 ===================================== Write number: 496 Temperature: 1.250000 Total energy: -395.115622 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -395.115622 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -395.947933 (E_RNA) where: Base-Base interactions energy: -264.932 where: short stacking energy: -124.340 Base-Backbone interact. energy: -0.304 local terms energy: -130.712511 where: bonds (distance) C4'-P energy: -27.335 bonds (distance) P-C4' energy: -25.348 flat angles C4'-P-C4' energy: -25.745 flat angles P-C4'-P energy: -18.149 tors. eta vs tors. theta energy: -34.135 Dist. restrs. and SS energy: 0.832 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 496 Temperature: 1.300000 Total energy: -362.737899 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -362.737899 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -362.861013 (E_RNA) where: Base-Base interactions energy: -251.230 where: short stacking energy: -113.635 Base-Backbone interact. energy: -0.220 local terms energy: -111.411725 where: bonds (distance) C4'-P energy: -20.815 bonds (distance) P-C4' energy: -16.168 flat angles C4'-P-C4' energy: -23.550 flat angles P-C4'-P energy: -18.990 tors. eta vs tors. theta energy: -31.889 Dist. restrs. and SS energy: 0.123 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 496 Temperature: 1.350000 Total energy: -339.411112 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -339.411112 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -340.763693 (E_RNA) where: Base-Base interactions energy: -227.617 where: short stacking energy: -104.411 Base-Backbone interact. energy: 2.156 local terms energy: -115.303144 where: bonds (distance) C4'-P energy: -12.956 bonds (distance) P-C4' energy: -30.052 flat angles C4'-P-C4' energy: -23.698 flat angles P-C4'-P energy: -17.026 tors. eta vs tors. theta energy: -31.571 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: 1, replica: 7 ===================================== Write number: 497 Temperature: 0.900000 Total energy: -459.879405 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -459.879405 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -461.442813 (E_RNA) where: Base-Base interactions energy: -317.083 where: short stacking energy: -139.131 Base-Backbone interact. energy: 2.011 local terms energy: -146.371132 where: bonds (distance) C4'-P energy: -25.484 bonds (distance) P-C4' energy: -23.700 flat angles C4'-P-C4' energy: -31.447 flat angles P-C4'-P energy: -22.746 tors. eta vs tors. theta energy: -42.994 Dist. restrs. and SS energy: 1.563 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 497 Temperature: 0.950000 Total energy: -456.402446 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -456.402446 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -456.592057 (E_RNA) where: Base-Base interactions energy: -310.815 where: short stacking energy: -130.710 Base-Backbone interact. energy: -0.103 local terms energy: -145.674347 where: bonds (distance) C4'-P energy: -27.516 bonds (distance) P-C4' energy: -28.034 flat angles C4'-P-C4' energy: -31.222 flat angles P-C4'-P energy: -21.218 tors. eta vs tors. theta energy: -37.685 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: 6 ===================================== Write number: 497 Temperature: 1.000000 Total energy: -446.026468 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -446.026468 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -446.530104 (E_RNA) where: Base-Base interactions energy: -307.318 where: short stacking energy: -137.966 Base-Backbone interact. energy: 0.523 local terms energy: -139.735315 where: bonds (distance) C4'-P energy: -30.982 bonds (distance) P-C4' energy: -23.462 flat angles C4'-P-C4' energy: -29.464 flat angles P-C4'-P energy: -17.979 tors. eta vs tors. theta energy: -37.848 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: 4, replica: 10 ===================================== Write number: 497 Temperature: 1.050000 Total energy: -450.371996 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -450.371996 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -450.398151 (E_RNA) where: Base-Base interactions energy: -299.854 where: short stacking energy: -128.526 Base-Backbone interact. energy: -0.769 local terms energy: -149.775082 where: bonds (distance) C4'-P energy: -27.430 bonds (distance) P-C4' energy: -27.408 flat angles C4'-P-C4' energy: -31.734 flat angles P-C4'-P energy: -22.648 tors. eta vs tors. theta energy: -40.554 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: 2 ===================================== Write number: 497 Temperature: 1.100000 Total energy: -441.697397 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -441.697397 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -444.062630 (E_RNA) where: Base-Base interactions energy: -312.366 where: short stacking energy: -142.320 Base-Backbone interact. energy: -0.124 local terms energy: -131.572838 where: bonds (distance) C4'-P energy: -26.085 bonds (distance) P-C4' energy: -24.053 flat angles C4'-P-C4' energy: -27.632 flat angles P-C4'-P energy: -9.781 tors. eta vs tors. theta energy: -44.022 Dist. restrs. and SS energy: 2.365 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 497 Temperature: 1.150000 Total energy: -417.849457 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -417.849457 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -418.442669 (E_RNA) where: Base-Base interactions energy: -295.179 where: short stacking energy: -126.516 Base-Backbone interact. energy: -0.226 local terms energy: -123.037075 where: bonds (distance) C4'-P energy: -21.504 bonds (distance) P-C4' energy: -24.276 flat angles C4'-P-C4' energy: -22.815 flat angles P-C4'-P energy: -16.380 tors. eta vs tors. theta energy: -38.061 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: 7, replica: 1 ===================================== Write number: 497 Temperature: 1.200000 Total energy: -382.243304 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -382.243304 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -382.629095 (E_RNA) where: Base-Base interactions energy: -252.226 where: short stacking energy: -120.969 Base-Backbone interact. energy: -0.158 local terms energy: -130.245534 where: bonds (distance) C4'-P energy: -24.619 bonds (distance) P-C4' energy: -26.473 flat angles C4'-P-C4' energy: -32.296 flat angles P-C4'-P energy: -10.508 tors. eta vs tors. theta energy: -36.349 Dist. restrs. and SS energy: 0.386 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 497 Temperature: 1.250000 Total energy: -396.089597 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -396.089597 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -396.199523 (E_RNA) where: Base-Base interactions energy: -271.582 where: short stacking energy: -127.088 Base-Backbone interact. energy: -0.165 local terms energy: -124.452618 where: bonds (distance) C4'-P energy: -25.115 bonds (distance) P-C4' energy: -25.230 flat angles C4'-P-C4' energy: -18.627 flat angles P-C4'-P energy: -20.395 tors. eta vs tors. theta energy: -35.086 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: 8 ===================================== Write number: 497 Temperature: 1.300000 Total energy: -347.120005 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -347.120005 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -348.244750 (E_RNA) where: Base-Base interactions energy: -240.091 where: short stacking energy: -102.759 Base-Backbone interact. energy: -0.332 local terms energy: -107.822286 where: bonds (distance) C4'-P energy: -11.484 bonds (distance) P-C4' energy: -24.835 flat angles C4'-P-C4' energy: -27.896 flat angles P-C4'-P energy: -13.829 tors. eta vs tors. theta energy: -29.778 Dist. restrs. and SS energy: 1.125 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 497 Temperature: 1.350000 Total energy: -343.908221 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -343.908221 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -344.096234 (E_RNA) where: Base-Base interactions energy: -228.016 where: short stacking energy: -116.349 Base-Backbone interact. energy: -0.126 local terms energy: -115.953722 where: bonds (distance) C4'-P energy: -19.321 bonds (distance) P-C4' energy: -21.175 flat angles C4'-P-C4' energy: -25.783 flat angles P-C4'-P energy: -19.816 tors. eta vs tors. theta energy: -29.859 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: 1, replica: 7 ===================================== Write number: 498 Temperature: 0.900000 Total energy: -466.688869 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -466.688869 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -467.260835 (E_RNA) where: Base-Base interactions energy: -322.794 where: short stacking energy: -145.455 Base-Backbone interact. energy: -0.008 local terms energy: -144.459186 where: bonds (distance) C4'-P energy: -26.383 bonds (distance) P-C4' energy: -25.522 flat angles C4'-P-C4' energy: -26.251 flat angles P-C4'-P energy: -21.476 tors. eta vs tors. theta energy: -44.827 Dist. restrs. and SS energy: 0.572 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 498 Temperature: 0.950000 Total energy: -452.964961 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -452.964961 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -453.231455 (E_RNA) where: Base-Base interactions energy: -315.002 where: short stacking energy: -129.696 Base-Backbone interact. energy: -0.126 local terms energy: -138.102850 where: bonds (distance) C4'-P energy: -28.439 bonds (distance) P-C4' energy: -23.045 flat angles C4'-P-C4' energy: -32.399 flat angles P-C4'-P energy: -18.598 tors. eta vs tors. theta energy: -35.622 Dist. restrs. and SS energy: 0.266 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 498 Temperature: 1.000000 Total energy: -468.929514 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -468.929514 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -468.988697 (E_RNA) where: Base-Base interactions energy: -335.756 where: short stacking energy: -136.265 Base-Backbone interact. energy: 0.242 local terms energy: -133.474246 where: bonds (distance) C4'-P energy: -22.391 bonds (distance) P-C4' energy: -28.895 flat angles C4'-P-C4' energy: -27.321 flat angles P-C4'-P energy: -20.949 tors. eta vs tors. theta energy: -33.918 Dist. restrs. and SS energy: 0.059 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 498 Temperature: 1.050000 Total energy: -435.787260 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -435.787260 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -436.116671 (E_RNA) where: Base-Base interactions energy: -305.609 where: short stacking energy: -136.363 Base-Backbone interact. energy: -0.667 local terms energy: -129.840913 where: bonds (distance) C4'-P energy: -20.425 bonds (distance) P-C4' energy: -24.936 flat angles C4'-P-C4' energy: -31.403 flat angles P-C4'-P energy: -14.456 tors. eta vs tors. theta energy: -38.621 Dist. restrs. and SS energy: 0.329 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 498 Temperature: 1.100000 Total energy: -432.786959 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -432.786959 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -434.272369 (E_RNA) where: Base-Base interactions energy: -298.108 where: short stacking energy: -124.083 Base-Backbone interact. energy: -0.923 local terms energy: -135.241362 where: bonds (distance) C4'-P energy: -26.530 bonds (distance) P-C4' energy: -27.290 flat angles C4'-P-C4' energy: -28.423 flat angles P-C4'-P energy: -15.195 tors. eta vs tors. theta energy: -37.804 Dist. restrs. and SS energy: 1.485 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 498 Temperature: 1.150000 Total energy: -423.956596 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -423.956596 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -424.906638 (E_RNA) where: Base-Base interactions energy: -284.515 where: short stacking energy: -127.588 Base-Backbone interact. energy: -0.423 local terms energy: -139.968264 where: bonds (distance) C4'-P energy: -22.247 bonds (distance) P-C4' energy: -28.492 flat angles C4'-P-C4' energy: -25.887 flat angles P-C4'-P energy: -18.622 tors. eta vs tors. theta energy: -44.720 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: 7, replica: 1 ===================================== Write number: 498 Temperature: 1.200000 Total energy: -376.348969 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -376.348969 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -376.533283 (E_RNA) where: Base-Base interactions energy: -245.785 where: short stacking energy: -126.619 Base-Backbone interact. energy: 0.852 local terms energy: -131.600224 where: bonds (distance) C4'-P energy: -18.518 bonds (distance) P-C4' energy: -25.614 flat angles C4'-P-C4' energy: -29.441 flat angles P-C4'-P energy: -18.491 tors. eta vs tors. theta energy: -39.537 Dist. restrs. and SS energy: 0.184 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 498 Temperature: 1.250000 Total energy: -400.961910 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -400.961910 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -401.431585 (E_RNA) where: Base-Base interactions energy: -275.240 where: short stacking energy: -129.323 Base-Backbone interact. energy: -0.122 local terms energy: -126.069276 where: bonds (distance) C4'-P energy: -21.078 bonds (distance) P-C4' energy: -22.552 flat angles C4'-P-C4' energy: -31.485 flat angles P-C4'-P energy: -12.355 tors. eta vs tors. theta energy: -38.599 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: 3 ===================================== Write number: 498 Temperature: 1.300000 Total energy: -352.687029 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -352.687029 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -355.381971 (E_RNA) where: Base-Base interactions energy: -244.202 where: short stacking energy: -102.453 Base-Backbone interact. energy: -0.317 local terms energy: -110.862921 where: bonds (distance) C4'-P energy: -25.168 bonds (distance) P-C4' energy: -18.005 flat angles C4'-P-C4' energy: -21.901 flat angles P-C4'-P energy: -15.203 tors. eta vs tors. theta energy: -30.587 Dist. restrs. and SS energy: 2.695 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 498 Temperature: 1.350000 Total energy: -362.089703 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -362.089703 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -363.291342 (E_RNA) where: Base-Base interactions energy: -240.075 where: short stacking energy: -113.240 Base-Backbone interact. energy: 0.572 local terms energy: -123.787891 where: bonds (distance) C4'-P energy: -24.308 bonds (distance) P-C4' energy: -31.084 flat angles C4'-P-C4' energy: -19.084 flat angles P-C4'-P energy: -14.317 tors. eta vs tors. theta energy: -34.995 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: 1, replica: 7 ===================================== Write number: 499 Temperature: 0.900000 Total energy: -488.283029 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.283029 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.534250 (E_RNA) where: Base-Base interactions energy: -327.735 where: short stacking energy: -158.447 Base-Backbone interact. energy: -0.067 local terms energy: -160.732695 where: bonds (distance) C4'-P energy: -29.524 bonds (distance) P-C4' energy: -30.353 flat angles C4'-P-C4' energy: -33.597 flat angles P-C4'-P energy: -20.629 tors. eta vs tors. theta energy: -46.630 Dist. restrs. and SS energy: 0.251 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 499 Temperature: 0.950000 Total energy: -456.835025 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -456.835025 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -457.668153 (E_RNA) where: Base-Base interactions energy: -312.906 where: short stacking energy: -131.186 Base-Backbone interact. energy: 0.531 local terms energy: -145.293786 where: bonds (distance) C4'-P energy: -29.881 bonds (distance) P-C4' energy: -27.550 flat angles C4'-P-C4' energy: -28.207 flat angles P-C4'-P energy: -22.904 tors. eta vs tors. theta energy: -36.752 Dist. restrs. and SS energy: 0.833 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 499 Temperature: 1.000000 Total energy: -459.654117 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -459.654117 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -459.769155 (E_RNA) where: Base-Base interactions energy: -317.745 where: short stacking energy: -132.367 Base-Backbone interact. energy: 0.191 local terms energy: -142.214543 where: bonds (distance) C4'-P energy: -24.606 bonds (distance) P-C4' energy: -29.948 flat angles C4'-P-C4' energy: -30.336 flat angles P-C4'-P energy: -21.042 tors. eta vs tors. theta energy: -36.282 Dist. restrs. and SS energy: 0.115 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 499 Temperature: 1.050000 Total energy: -450.694309 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -450.694309 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -450.948671 (E_RNA) where: Base-Base interactions energy: -305.392 where: short stacking energy: -135.632 Base-Backbone interact. energy: 0.014 local terms energy: -145.570322 where: bonds (distance) C4'-P energy: -26.546 bonds (distance) P-C4' energy: -30.094 flat angles C4'-P-C4' energy: -27.832 flat angles P-C4'-P energy: -22.580 tors. eta vs tors. theta energy: -38.519 Dist. restrs. and SS energy: 0.254 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 499 Temperature: 1.100000 Total energy: -425.194379 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -425.194379 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -425.445895 (E_RNA) where: Base-Base interactions energy: -286.689 where: short stacking energy: -134.877 Base-Backbone interact. energy: -0.099 local terms energy: -138.658597 where: bonds (distance) C4'-P energy: -28.466 bonds (distance) P-C4' energy: -29.858 flat angles C4'-P-C4' energy: -21.725 flat angles P-C4'-P energy: -20.355 tors. eta vs tors. theta energy: -38.254 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: 2 ===================================== Write number: 499 Temperature: 1.150000 Total energy: -418.098568 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -418.098568 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -419.878045 (E_RNA) where: Base-Base interactions energy: -291.777 where: short stacking energy: -135.364 Base-Backbone interact. energy: -0.096 local terms energy: -128.004797 where: bonds (distance) C4'-P energy: -17.179 bonds (distance) P-C4' energy: -26.678 flat angles C4'-P-C4' energy: -26.906 flat angles P-C4'-P energy: -18.847 tors. eta vs tors. theta energy: -38.395 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: 7, replica: 1 ===================================== Write number: 499 Temperature: 1.200000 Total energy: -363.956160 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -363.956160 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -364.289113 (E_RNA) where: Base-Base interactions energy: -243.351 where: short stacking energy: -114.880 Base-Backbone interact. energy: 1.159 local terms energy: -122.097814 where: bonds (distance) C4'-P energy: -23.724 bonds (distance) P-C4' energy: -28.717 flat angles C4'-P-C4' energy: -26.385 flat angles P-C4'-P energy: -13.860 tors. eta vs tors. theta energy: -29.411 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: 8, replica: 3 ===================================== Write number: 499 Temperature: 1.250000 Total energy: -380.220405 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -380.220405 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -381.276648 (E_RNA) where: Base-Base interactions energy: -262.174 where: short stacking energy: -117.892 Base-Backbone interact. energy: -0.077 local terms energy: -119.025133 where: bonds (distance) C4'-P energy: -21.798 bonds (distance) P-C4' energy: -21.261 flat angles C4'-P-C4' energy: -27.462 flat angles P-C4'-P energy: -11.487 tors. eta vs tors. theta energy: -37.017 Dist. restrs. and SS energy: 1.056 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 499 Temperature: 1.300000 Total energy: -384.754070 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -384.754070 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -385.044047 (E_RNA) where: Base-Base interactions energy: -264.942 where: short stacking energy: -121.448 Base-Backbone interact. energy: -0.082 local terms energy: -120.020330 where: bonds (distance) C4'-P energy: -21.543 bonds (distance) P-C4' energy: -19.368 flat angles C4'-P-C4' energy: -23.217 flat angles P-C4'-P energy: -17.597 tors. eta vs tors. theta energy: -38.294 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: 8 ===================================== Write number: 499 Temperature: 1.350000 Total energy: -361.417340 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -361.417340 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -362.060921 (E_RNA) where: Base-Base interactions energy: -237.345 where: short stacking energy: -115.869 Base-Backbone interact. energy: 0.294 local terms energy: -125.009877 where: bonds (distance) C4'-P energy: -27.126 bonds (distance) P-C4' energy: -26.051 flat angles C4'-P-C4' energy: -20.099 flat angles P-C4'-P energy: -15.350 tors. eta vs tors. theta energy: -36.384 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: 1, replica: 7 ===================================== Write number: 500 Temperature: 0.900000 Total energy: -469.878461 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -469.878461 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -470.484999 (E_RNA) where: Base-Base interactions energy: -314.280 where: short stacking energy: -143.227 Base-Backbone interact. energy: -0.470 local terms energy: -155.734996 where: bonds (distance) C4'-P energy: -23.032 bonds (distance) P-C4' energy: -29.865 flat angles C4'-P-C4' energy: -33.178 flat angles P-C4'-P energy: -22.718 tors. eta vs tors. theta energy: -46.942 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: 2, replica: 5 ===================================== Write number: 500 Temperature: 0.950000 Total energy: -462.787353 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -462.787353 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -462.898553 (E_RNA) where: Base-Base interactions energy: -323.638 where: short stacking energy: -141.309 Base-Backbone interact. energy: -1.217 local terms energy: -138.043277 where: bonds (distance) C4'-P energy: -21.916 bonds (distance) P-C4' energy: -26.925 flat angles C4'-P-C4' energy: -28.199 flat angles P-C4'-P energy: -22.685 tors. eta vs tors. theta energy: -38.319 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: 10 ===================================== Write number: 500 Temperature: 1.000000 Total energy: -464.804490 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -464.804490 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -465.025596 (E_RNA) where: Base-Base interactions energy: -321.677 where: short stacking energy: -136.834 Base-Backbone interact. energy: -0.702 local terms energy: -142.646099 where: bonds (distance) C4'-P energy: -24.915 bonds (distance) P-C4' energy: -25.051 flat angles C4'-P-C4' energy: -31.754 flat angles P-C4'-P energy: -23.252 tors. eta vs tors. theta energy: -37.674 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: 6 ===================================== Write number: 500 Temperature: 1.050000 Total energy: -445.105112 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -445.105112 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -445.222832 (E_RNA) where: Base-Base interactions energy: -306.333 where: short stacking energy: -132.027 Base-Backbone interact. energy: 0.054 local terms energy: -138.943912 where: bonds (distance) C4'-P energy: -26.160 bonds (distance) P-C4' energy: -30.876 flat angles C4'-P-C4' energy: -28.724 flat angles P-C4'-P energy: -16.995 tors. eta vs tors. theta energy: -36.188 Dist. restrs. and SS energy: 0.118 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 500 Temperature: 1.100000 Total energy: -429.863544 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -429.863544 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -431.693071 (E_RNA) where: Base-Base interactions energy: -290.516 where: short stacking energy: -136.504 Base-Backbone interact. energy: -0.070 local terms energy: -141.107027 where: bonds (distance) C4'-P energy: -24.655 bonds (distance) P-C4' energy: -29.594 flat angles C4'-P-C4' energy: -22.205 flat angles P-C4'-P energy: -21.676 tors. eta vs tors. theta energy: -42.978 Dist. restrs. and SS energy: 1.830 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 500 Temperature: 1.150000 Total energy: -388.107231 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -388.107231 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -389.811169 (E_RNA) where: Base-Base interactions energy: -265.816 where: short stacking energy: -128.087 Base-Backbone interact. energy: -0.317 local terms energy: -123.677612 where: bonds (distance) C4'-P energy: -24.167 bonds (distance) P-C4' energy: -21.960 flat angles C4'-P-C4' energy: -30.227 flat angles P-C4'-P energy: -8.607 tors. eta vs tors. theta energy: -38.717 Dist. restrs. and SS energy: 1.704 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 500 Temperature: 1.200000 Total energy: -379.265056 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -379.265056 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -379.332575 (E_RNA) where: Base-Base interactions energy: -254.755 where: short stacking energy: -122.844 Base-Backbone interact. energy: -0.436 local terms energy: -124.141779 where: bonds (distance) C4'-P energy: -24.361 bonds (distance) P-C4' energy: -22.955 flat angles C4'-P-C4' energy: -25.521 flat angles P-C4'-P energy: -18.144 tors. eta vs tors. theta energy: -33.161 Dist. restrs. and SS energy: 0.068 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 500 Temperature: 1.250000 Total energy: -367.526971 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -367.526971 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -367.827785 (E_RNA) where: Base-Base interactions energy: -245.264 where: short stacking energy: -118.457 Base-Backbone interact. energy: -0.395 local terms energy: -122.168103 where: bonds (distance) C4'-P energy: -22.760 bonds (distance) P-C4' energy: -18.705 flat angles C4'-P-C4' energy: -26.770 flat angles P-C4'-P energy: -21.476 tors. eta vs tors. theta energy: -32.457 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: 8 ===================================== Write number: 500 Temperature: 1.300000 Total energy: -352.627617 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -352.627617 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -353.948362 (E_RNA) where: Base-Base interactions energy: -232.632 where: short stacking energy: -103.033 Base-Backbone interact. energy: -0.194 local terms energy: -121.122794 where: bonds (distance) C4'-P energy: -24.446 bonds (distance) P-C4' energy: -20.672 flat angles C4'-P-C4' energy: -27.156 flat angles P-C4'-P energy: -15.816 tors. eta vs tors. theta energy: -33.033 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: 10, replica: 9 ===================================== Write number: 500 Temperature: 1.350000 Total energy: -362.844166 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -362.844166 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -363.000952 (E_RNA) where: Base-Base interactions energy: -243.806 where: short stacking energy: -106.211 Base-Backbone interact. energy: -0.315 local terms energy: -118.880299 where: bonds (distance) C4'-P energy: -22.224 bonds (distance) P-C4' energy: -21.312 flat angles C4'-P-C4' energy: -24.473 flat angles P-C4'-P energy: -18.387 tors. eta vs tors. theta energy: -32.485 Dist. restrs. and SS energy: 0.157 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 501 Temperature: 0.900000 Total energy: -475.825343 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -475.825343 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.008275 (E_RNA) where: Base-Base interactions energy: -320.903 where: short stacking energy: -159.229 Base-Backbone interact. energy: 0.108 local terms energy: -157.213023 where: bonds (distance) C4'-P energy: -23.320 bonds (distance) P-C4' energy: -32.156 flat angles C4'-P-C4' energy: -31.473 flat angles P-C4'-P energy: -24.345 tors. eta vs tors. theta energy: -45.919 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: 2, replica: 5 ===================================== Write number: 501 Temperature: 0.950000 Total energy: -464.485564 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -464.485564 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -464.620282 (E_RNA) where: Base-Base interactions energy: -325.664 where: short stacking energy: -135.761 Base-Backbone interact. energy: -1.061 local terms energy: -137.894787 where: bonds (distance) C4'-P energy: -24.519 bonds (distance) P-C4' energy: -27.408 flat angles C4'-P-C4' energy: -24.317 flat angles P-C4'-P energy: -20.721 tors. eta vs tors. theta energy: -40.930 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: 10 ===================================== Write number: 501 Temperature: 1.000000 Total energy: -447.105241 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -447.105241 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -447.118195 (E_RNA) where: Base-Base interactions energy: -307.169 where: short stacking energy: -135.020 Base-Backbone interact. energy: -0.135 local terms energy: -139.814314 where: bonds (distance) C4'-P energy: -24.295 bonds (distance) P-C4' energy: -22.969 flat angles C4'-P-C4' energy: -32.003 flat angles P-C4'-P energy: -19.935 tors. eta vs tors. theta energy: -40.611 Dist. restrs. and SS energy: 0.013 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 501 Temperature: 1.050000 Total energy: -447.847046 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -447.847046 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -447.995599 (E_RNA) where: Base-Base interactions energy: -318.941 where: short stacking energy: -128.234 Base-Backbone interact. energy: -0.186 local terms energy: -128.868562 where: bonds (distance) C4'-P energy: -21.596 bonds (distance) P-C4' energy: -20.363 flat angles C4'-P-C4' energy: -30.196 flat angles P-C4'-P energy: -18.709 tors. eta vs tors. theta energy: -38.004 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: 2 ===================================== Write number: 501 Temperature: 1.100000 Total energy: -434.766247 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -434.766247 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -437.316839 (E_RNA) where: Base-Base interactions energy: -299.571 where: short stacking energy: -126.989 Base-Backbone interact. energy: -0.608 local terms energy: -137.138246 where: bonds (distance) C4'-P energy: -24.366 bonds (distance) P-C4' energy: -29.890 flat angles C4'-P-C4' energy: -25.821 flat angles P-C4'-P energy: -16.381 tors. eta vs tors. theta energy: -40.680 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: 6, replica: 4 ===================================== Write number: 501 Temperature: 1.150000 Total energy: -405.732507 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -405.732507 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -405.866671 (E_RNA) where: Base-Base interactions energy: -271.595 where: short stacking energy: -116.500 Base-Backbone interact. energy: -0.403 local terms energy: -133.868723 where: bonds (distance) C4'-P energy: -19.616 bonds (distance) P-C4' energy: -25.472 flat angles C4'-P-C4' energy: -31.899 flat angles P-C4'-P energy: -19.912 tors. eta vs tors. theta energy: -36.969 Dist. restrs. and SS energy: 0.134 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 501 Temperature: 1.200000 Total energy: -377.777995 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -377.777995 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -378.061079 (E_RNA) where: Base-Base interactions energy: -258.772 where: short stacking energy: -116.955 Base-Backbone interact. energy: -1.005 local terms energy: -118.284340 where: bonds (distance) C4'-P energy: -21.169 bonds (distance) P-C4' energy: -20.482 flat angles C4'-P-C4' energy: -29.525 flat angles P-C4'-P energy: -15.443 tors. eta vs tors. theta energy: -31.665 Dist. restrs. and SS energy: 0.283 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 501 Temperature: 1.250000 Total energy: -364.646493 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -364.646493 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -366.216604 (E_RNA) where: Base-Base interactions energy: -258.292 where: short stacking energy: -125.053 Base-Backbone interact. energy: -0.519 local terms energy: -107.406090 where: bonds (distance) C4'-P energy: -17.616 bonds (distance) P-C4' energy: -13.863 flat angles C4'-P-C4' energy: -27.924 flat angles P-C4'-P energy: -16.074 tors. eta vs tors. theta energy: -31.928 Dist. restrs. and SS energy: 1.570 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 501 Temperature: 1.300000 Total energy: -369.664854 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -369.664854 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -369.849891 (E_RNA) where: Base-Base interactions energy: -237.520 where: short stacking energy: -123.729 Base-Backbone interact. energy: -0.050 local terms energy: -132.279287 where: bonds (distance) C4'-P energy: -30.026 bonds (distance) P-C4' energy: -19.322 flat angles C4'-P-C4' energy: -26.200 flat angles P-C4'-P energy: -19.326 tors. eta vs tors. theta energy: -37.406 Dist. restrs. and SS energy: 0.185 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 501 Temperature: 1.350000 Total energy: -337.430060 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -337.430060 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -338.249875 (E_RNA) where: Base-Base interactions energy: -226.263 where: short stacking energy: -109.437 Base-Backbone interact. energy: -0.278 local terms energy: -111.708905 where: bonds (distance) C4'-P energy: -20.644 bonds (distance) P-C4' energy: -28.829 flat angles C4'-P-C4' energy: -21.264 flat angles P-C4'-P energy: -16.185 tors. eta vs tors. theta energy: -24.786 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) replica 5 ended at temp. level: 1, temp: 0.900000 for this replica: moves confirmed at first: 20054874 moves confirmed later: 22200087 all moves confirmed: 42254961 percent of confirmed moves: 5.281870 current total energy: -407.145075 recalc. total energy: -407.145075 replica 7 ended at temp. level: 2, temp: 0.950000 for this replica: moves confirmed at first: 19364310 moves confirmed later: 21275880 all moves confirmed: 40640190 percent of confirmed moves: 5.080024 current total energy: -430.650172 recalc. total energy: -430.650172 replica 6 ended at temp. level: 3, temp: 1.000000 for this replica: moves confirmed at first: 20917122 moves confirmed later: 23321973 all moves confirmed: 44239095 percent of confirmed moves: 5.529887 current total energy: -396.215492 recalc. total energy: -396.215492 replica 10 ended at temp. level: 4, temp: 1.050000 for this replica: moves confirmed at first: 20640887 moves confirmed later: 22998576 all moves confirmed: 43639463 percent of confirmed moves: 5.454933 current total energy: -400.845803 recalc. total energy: -400.845803 replica 2 ended at temp. level: 5, temp: 1.100000 for this replica: moves confirmed at first: 19456377 moves confirmed later: 21411536 all moves confirmed: 40867913 percent of confirmed moves: 5.108489 current total energy: -397.606048 recalc. total energy: -397.606048 replica 4 ended at temp. level: 6, temp: 1.150000 for this replica: moves confirmed at first: 20107436 moves confirmed later: 22264128 all moves confirmed: 42371564 percent of confirmed moves: 5.296445 current total energy: -323.053128 recalc. total energy: -323.053128 replica 8 ended at temp. level: 7, temp: 1.200000 for this replica: moves confirmed at first: 20486442 moves confirmed later: 22768838 all moves confirmed: 43255280 percent of confirmed moves: 5.406910 current total energy: -336.278435 recalc. total energy: -336.278435 replica 3 ended at temp. level: 8, temp: 1.250000 for this replica: moves confirmed at first: 22127443 moves confirmed later: 24939491 all moves confirmed: 47066934 percent of confirmed moves: 5.883367 current total energy: -321.256979 recalc. total energy: -321.256979 replica 9 ended at temp. level: 9, temp: 1.300000 for this replica: moves confirmed at first: 20409829 moves confirmed later: 22649451 all moves confirmed: 43059280 percent of confirmed moves: 5.382410 current total energy: -289.735024 recalc. total energy: -289.735024 replica 1 ended at temp. level: 10, temp: 1.350000 for this replica: moves confirmed at first: 21924760 moves confirmed later: 24736450 all moves confirmed: 46661210 percent of confirmed moves: 5.832651 current total energy: -285.134295 recalc. total energy: -285.134295 out arg RESULTS//1/CAP-773a3922_01 Time of doing 8000000 iterations: 3548.215 seconds